LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 Created orthogonal box = (0 0 0) to (5.26587 3.04025 143.976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.02115 6.0805 7.44706 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 2 1 29 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -3.1787084 -3.1787084 154.93828 -18.279121 -18.279121 501.3731 -3.1787084 0 100 -3.2224624 -3.2224624 0.6268266 2.3922643 2.0352741 -2.5470586 -3.2224624 0 200 -3.2227533 -3.2227533 0.62313327 0.49749869 -0.70066178 2.0725629 -3.2227533 0 300 -3.2228504 -3.2228504 -0.10823451 -0.10894169 -0.15263971 -0.063122124 -3.2228504 0 400 -3.2228514 -3.2228514 0.22549749 0.30959922 0.14866069 0.21823256 -3.2228514 0 500 -3.2228515 -3.2228515 0.010573975 0.007993387 0.015362587 0.00836595 -3.2228515 0 600 -3.2290709 -3.2290709 16.972317 44.204937 -11.307373 18.019387 -3.2290709 0 700 -3.2334956 -3.2334956 6.1437033 13.529018 12.832159 -7.9300665 -3.2334956 0 800 -3.2349654 -3.2349654 -3.4961255 -1.1793529 -2.8371446 -6.4718789 -3.2349654 0 900 -3.2357731 -3.2357731 -0.65496431 0.78970636 -4.5684812 1.8138819 -3.2357731 0 1000 -3.2359821 -3.2359821 1.0379905 1.2440166 -0.4961973 2.366152 -3.2359821 0 1100 -3.2360877 -3.2360877 2.8161954 4.1110136 0.45114079 3.8864318 -3.2360877 0 1200 -3.2361394 -3.2361394 -2.5589837 -0.038330207 -2.8020426 -4.8365782 -3.2361394 0 1300 -3.2362288 -3.2362288 -1.2531486 -2.4996366 0.15788045 -1.4176898 -3.2362288 0 1400 -3.2362587 -3.2362587 -0.29655084 0.18087436 -1.2464157 0.17588878 -3.2362587 0 1500 -3.2362818 -3.2362818 0.48469326 0.71294954 -0.16254889 0.90367914 -3.2362818 0 1600 -3.2362839 -3.2362839 0.10693938 -0.21829596 0.47930907 0.059805032 -3.2362839 0 1700 -3.2362848 -3.2362848 0.03766873 0.05057938 0.032619197 0.029807614 -3.2362848 0 1800 -3.236285 -3.236285 -0.036072539 0.034716765 -0.013793895 -0.12914049 -3.236285 0 1900 -3.2362851 -3.2362851 -0.056762759 0.02222657 -0.12484379 -0.067671063 -3.2362851 0 2000 -3.2362851 -3.2362851 -0.016977909 -0.0081653377 -0.0089994987 -0.033768891 -3.2362851 0 2100 -3.2362851 -3.2362851 -0.012338875 -0.019672712 -0.00097165445 -0.01637226 -3.2362851 0 2200 -3.2362851 -3.2362851 0.00027231394 0.0016112022 0.00063227393 -0.0014265343 -3.2362851 0 2300 -3.2362851 -3.2362851 0.00015678671 -0.00016646337 -0.0012159818 0.0018528053 -3.2362851 0 2400 -3.2362851 -3.2362851 0.0029271246 0.0042753792 0.0017213934 0.0027846011 -3.2362851 0 2461 -3.2362851 -3.2362851 -7.5202311e-08 -5.2872921e-07 2.6157767e-07 4.1544615e-08 -3.2362851 0 Loop time of 27.4651 on 1 procs for 2461 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 = -3.17870839908 -3.23628510059 -3.23628510059 Force two-norm initial, final = 0.778519 3.42652e-08 Force max component initial, final = 0.721308 7.59069e-09 Final line search alpha, max atom move = 0.5 3.79535e-09 Iterations, force evaluations = 2461 4861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.88 | 23.88 | 23.88 | 0.0 | 86.95 Neigh | 1.1178 | 1.1178 | 1.1178 | 0.0 | 4.07 Comm | 0.57903 | 0.57903 | 0.57903 | 0.0 | 2.11 Output | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.887 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 219 Dangerous builds = 123 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2461 -3.1779359 -3.1779359 155.32282 46.299897 -81.166707 500.83527 -3.1779359 0 2500 -3.2203133 -3.2203133 -23.734654 4.1217999 -39.640733 -35.685029 -3.2203133 0 2600 -3.2215764 -3.2215764 -5.8197903 10.850192 -7.4680509 -20.841512 -3.2215764 0 2700 -3.2277991 -3.2277991 -5.8364498 2.386351 0.07622797 -19.971928 -3.2277991 0 2800 -3.2336147 -3.2336147 -5.3045112 -9.7176366 -9.9864604 3.7905636 -3.2336147 0 2900 -3.2360289 -3.2360289 -3.0174249 -6.493901 -1.4250901 -1.1332834 -3.2360289 0 3000 -3.2363143 -3.2363143 2.1913345 -2.3998483 4.9136092 4.0602427 -3.2363143 0 3100 -3.236602 -3.236602 -1.4312715 -2.2626484 -1.4105489 -0.62061715 -3.236602 0 3200 -3.2368944 -3.2368944 -4.1260582 -8.8111188 -2.9053958 -0.66166002 -3.2368944 0 3300 -3.2370231 -3.2370231 3.2159704 1.3761221 3.2179865 5.0538025 -3.2370231 0 3400 -3.2370694 -3.2370694 0.37754852 -0.30898844 0.48308509 0.95854892 -3.2370694 0 3500 -3.2370817 -3.2370817 -1.3018164 -1.816804 -1.5340091 -0.55463608 -3.2370817 0 3600 -3.2370995 -3.2370995 0.44652683 -0.228782 -0.42553402 1.9938965 -3.2370995 0 3700 -3.2371076 -3.2371076 0.31592233 -0.0053793367 0.037223289 0.91592305 -3.2371076 0 3800 -3.2371104 -3.2371104 0.22317093 0.15027958 0.15032174 0.36891147 -3.2371104 0 3900 -3.2371126 -3.2371126 -0.11081815 -0.33698123 -0.0023265476 0.0068533197 -3.2371126 0 4000 -3.2371133 -3.2371133 -0.012016385 0.0062668226 -0.042090861 -0.00022511714 -3.2371133 0 4100 -3.2371134 -3.2371134 -0.019214943 0.058550204 -0.048906714 -0.067288319 -3.2371134 0 4200 -3.2371135 -3.2371135 -0.0091358372 -0.0010903289 -0.00016808077 -0.026149102 -3.2371135 0 4300 -3.2371135 -3.2371135 0.0039045268 0.006886767 0.0011873469 0.0036394665 -3.2371135 0 4400 -3.2371135 -3.2371135 0.0076241758 0.00013423643 0.015368756 0.0073695352 -3.2371135 0 4500 -3.2371135 -3.2371135 0.0030985589 0.00022192283 0.0062981195 0.0027756345 -3.2371135 0 4568 -3.2371135 -3.2371135 1.9152478e-05 7.2984242e-05 -5.8869387e-05 4.3342578e-05 -3.2371135 0 Loop time of 23.9114 on 1 procs for 2107 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.17793589822 -3.23711347662 -3.23711347662 Force two-norm initial, final = 0.787416 4.9068e-07 Force max component initial, final = 0.720613 1.04764e-07 Final line search alpha, max atom move = 1 1.04764e-07 Iterations, force evaluations = 2107 4197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.942 | 20.942 | 20.942 | 0.0 | 87.58 Neigh | 0.94506 | 0.94506 | 0.94506 | 0.0 | 3.95 Comm | 0.54079 | 0.54079 | 0.54079 | 0.0 | 2.26 Output | 0.017101 | 0.017101 | 0.017101 | 0.0 | 0.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.467 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 256 Dangerous builds = 122 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4568 -3.2371135 -3.2371135 1.9152478e-05 7.2984242e-05 -5.8869387e-05 4.3342579e-05 -3.2371135 0 4573 -3.2371135 -3.2371135 5.5981057e-07 1.4278739e-05 2.8755847e-06 -1.5474892e-05 -3.2371135 0 Loop time of 0.0605011 on 1 procs for 5 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23711347662 -3.23711347662 -3.23711347662 Force two-norm initial, final = 3.75603e-07 1.91366e-07 Force max component initial, final = 1.05e-07 4.24495e-08 Final line search alpha, max atom move = 0.5 2.12247e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059443 | 0.059443 | 0.059443 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.02 Other | | 0.0007615 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4573 -3.236702 -3.236702 1.2313049 -7.2055439 7.5272979 3.3721607 -3.236702 0 4600 -3.2367095 -3.2367095 -0.57103906 -0.78740854 -0.39122351 -0.53448514 -3.2367095 0 4700 -3.2367101 -3.2367101 0.056322628 0.019968412 0.060333512 0.08866596 -3.2367101 0 4800 -3.2367101 -3.2367101 -0.019328405 -0.021431615 -0.020384822 -0.016168778 -3.2367101 0 4900 -3.2367101 -3.2367101 0.0026257605 0.0024581753 0.0039157131 0.0015033931 -3.2367101 0 5000 -3.2367101 -3.2367101 3.6329568e-05 -6.3330822e-05 -0.0010081364 0.0011804559 -3.2367101 0 5100 -3.2367101 -3.2367101 -0.00019572576 -0.00048206801 -1.7282392e-05 -8.782687e-05 -3.2367101 0 5179 -3.2367101 -3.2367101 5.3116464e-07 1.9216157e-05 -2.0416221e-05 2.793558e-06 -3.2367101 0 Loop time of 6.58093 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23670200162 -3.23671009281 -3.23671009281 Force two-norm initial, final = 0.0158172 4.80947e-08 Force max component initial, final = 0.0108293 2.93662e-08 Final line search alpha, max atom move = 1 2.93662e-08 Iterations, force evaluations = 606 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0332 | 6.0332 | 6.0332 | 0.0 | 91.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14825 | 0.14825 | 0.14825 | 0.0 | 2.25 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.01757 | 0.01757 | 0.01757 | 0.0 | 0.27 Other | | 0.3817 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 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 : 5179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5179 -3.2356774 -3.2356774 3.1329273 -6.6101219 7.506512 8.5023917 -3.2356774 0 5200 -3.2357081 -3.2357081 0.080204574 -0.084693437 0.52091578 -0.19560863 -3.2357081 0 5300 -3.2357121 -3.2357121 -0.04551027 -0.030828678 0.048589707 -0.15429184 -3.2357121 0 5400 -3.2357122 -3.2357122 -0.0023975371 -0.0058748123 0.0034850077 -0.0048028067 -3.2357122 0 5500 -3.2357122 -3.2357122 -0.000967237 -0.0020116381 5.0704959e-06 -0.00089514335 -3.2357122 0 5600 -3.2357122 -3.2357122 2.8512728e-05 -3.8823318e-05 1.5164193e-05 0.00010919731 -3.2357122 0 5625 -3.2357122 -3.2357122 3.6785337e-05 0.00014985142 -7.0133672e-06 -3.2482047e-05 -3.2357122 0 Loop time of 4.86159 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23567739498 -3.23571220059 -3.23571220059 Force two-norm initial, final = 0.0192044 2.40032e-07 Force max component initial, final = 0.0122328 2.15686e-07 Final line search alpha, max atom move = 1 2.15686e-07 Iterations, force evaluations = 446 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.395 | 4.395 | 4.395 | 0.0 | 90.40 Neigh | 0.035643 | 0.035643 | 0.035643 | 0.0 | 0.73 Comm | 0.12015 | 0.12015 | 0.12015 | 0.0 | 2.47 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.02 Other | | 0.3096 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5625 -3.2343812 -3.2343812 4.0886861 -5.6801313 6.8637387 11.082451 -3.2343812 0 5700 -3.2344353 -3.2344353 0.81135624 -0.070900929 1.1352161 1.3697535 -3.2344353 0 5800 -3.2344369 -3.2344369 -0.00092706911 -0.0075186572 0.10990342 -0.10516597 -3.2344369 0 5900 -3.2344369 -3.2344369 0.023982267 0.053047738 0.00077738655 0.018121675 -3.2344369 0 6000 -3.2344369 -3.2344369 -0.005531358 0.016337565 0.019707512 -0.052639151 -3.2344369 0 6100 -3.2344369 -3.2344369 -7.9450599e-06 -0.00013872075 -8.5572252e-05 0.00020045782 -3.2344369 0 6200 -3.2344369 -3.2344369 -9.3370513e-06 1.6647646e-05 9.1897416e-06 -5.3848542e-05 -3.2344369 0 6300 -3.2344369 -3.2344369 -3.6534121e-08 -2.2371778e-07 -2.5235564e-07 3.6647106e-07 -3.2344369 0 6329 -3.2344369 -3.2344369 -1.3471624e-08 -2.3333865e-08 -2.2055301e-08 4.974295e-09 -3.2344369 0 Loop time of 7.70782 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23438123426 -3.23443692953 -3.23443692953 Force two-norm initial, final = 0.0209498 9.59187e-11 Force max component initial, final = 0.0159472 3.35901e-11 Final line search alpha, max atom move = 0.5 1.67951e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1785 | 7.1785 | 7.1785 | 0.0 | 93.13 Neigh | 0.020985 | 0.020985 | 0.020985 | 0.0 | 0.27 Comm | 0.13786 | 0.13786 | 0.13786 | 0.0 | 1.79 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.02 Other | | 0.3686 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6329 -3.2330831 -3.2330831 4.2074754 -4.5693232 5.8242949 11.367454 -3.2330831 0 6400 -3.2331398 -3.2331398 0.304736 0.084760037 0.45820414 0.37124384 -3.2331398 0 6500 -3.2331409 -3.2331409 0.094837765 0.11155616 0.12075997 0.052197166 -3.2331409 0 6600 -3.2331409 -3.2331409 0.020104772 0.019541238 0.027612322 0.013160755 -3.2331409 0 6700 -3.2331409 -3.2331409 -0.0047533536 -0.0098706039 -0.008603422 0.0042139651 -3.2331409 0 6800 -3.2331409 -3.2331409 0.0032577693 0.0046061149 0.0038126754 0.0013545174 -3.2331409 0 6900 -3.2331409 -3.2331409 -6.8284376e-05 -5.1399851e-05 -7.6332615e-05 -7.7120663e-05 -3.2331409 0 6931 -3.2331409 -3.2331409 1.6464641e-06 1.3975226e-06 8.3356332e-07 2.7083063e-06 -3.2331409 0 Loop time of 6.64051 on 1 procs for 602 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23308313525 -3.23314091971 -3.23314091971 Force two-norm initial, final = 0.0200587 4.62426e-09 Force max component initial, final = 0.0163606 3.89771e-09 Final line search alpha, max atom move = 1 3.89771e-09 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9192 | 5.9192 | 5.9192 | 0.0 | 89.14 Neigh | 0.035821 | 0.035821 | 0.035821 | 0.0 | 0.54 Comm | 0.24754 | 0.24754 | 0.24754 | 0.0 | 3.73 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0013669 | 0.0013669 | 0.0013669 | 0.0 | 0.02 Other | | 0.4364 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6931 -3.2319527 -3.2319527 3.7525925 -3.4491167 4.5955544 10.11134 -3.2319527 0 7000 -3.2319967 -3.2319967 -0.047903277 0.025486651 0.12052106 -0.28971754 -3.2319967 0 7100 -3.2319981 -3.2319981 -0.036123481 -0.019586434 -0.077256227 -0.011527781 -3.2319981 0 7200 -3.2319982 -3.2319982 -0.016747352 -0.077009258 -0.0048006262 0.03156783 -3.2319982 0 7300 -3.2319982 -3.2319982 -0.00090903583 0.0018426509 -0.00093273633 -0.0036370221 -3.2319982 0 7400 -3.2319982 -3.2319982 0.012839639 -0.00078132673 0.013929709 0.025370534 -3.2319982 0 7500 -3.2319982 -3.2319982 2.239752e-07 8.7991747e-05 -0.0002198245 0.00013250468 -3.2319982 0 7600 -3.2319982 -3.2319982 -0.00032199151 -0.00037395814 -0.00014273163 -0.00044928476 -3.2319982 0 7638 -3.2319982 -3.2319982 1.1654352e-06 1.2458524e-06 2.4044027e-06 -1.5394946e-07 -3.2319982 0 Loop time of 7.76443 on 1 procs for 707 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 = -3.23195267437 -3.23199817091 -3.23199817091 Force two-norm initial, final = 0.0172286 5.09314e-08 Force max component initial, final = 0.0145558 9.38861e-09 Final line search alpha, max atom move = 0.5 4.6943e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.98 | 6.98 | 6.98 | 0.0 | 89.90 Neigh | 0.019505 | 0.019505 | 0.019505 | 0.0 | 0.25 Comm | 0.23149 | 0.23149 | 0.23149 | 0.0 | 2.98 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.02 Other | | 0.5315 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7638 -3.2310856 -3.2310856 2.9178181 -2.4103414 3.3101148 7.8536809 -3.2310856 0 7700 -3.2311128 -3.2311128 0.056822333 0.13387887 0.031362145 0.0052259784 -3.2311128 0 7800 -3.2311132 -3.2311132 -0.0077522501 -0.049643609 0.068421247 -0.042034389 -3.2311132 0 7900 -3.2311132 -3.2311132 -0.00098144876 0.0011546903 -0.0049711402 0.00087210362 -3.2311132 0 8000 -3.2311132 -3.2311132 0.00044815213 -0.00077526253 0.00044279199 0.0016769269 -3.2311132 0 8100 -3.2311132 -3.2311132 0.00018792246 -0.0012843424 0.00052337691 0.0013247329 -3.2311132 0 8200 -3.2311132 -3.2311132 8.6365775e-06 -5.6528324e-05 2.3543272e-05 5.8894784e-05 -3.2311132 0 8300 -3.2311132 -3.2311132 3.3567416e-05 -4.8886945e-05 8.4343403e-05 6.524579e-05 -3.2311132 0 8342 -3.2311132 -3.2311132 6.047324e-06 1.8698658e-06 2.7279344e-06 1.3544172e-05 -3.2311132 0 Loop time of 7.795 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 = -3.23108560357 -3.23111318473 -3.23111318473 Force two-norm initial, final = 0.0131344 2.97937e-08 Force max component initial, final = 0.0113079 1.95007e-08 Final line search alpha, max atom move = 0.5 9.75035e-09 Iterations, force evaluations = 704 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1824 | 7.1824 | 7.1824 | 0.0 | 92.14 Neigh | 0.019516 | 0.019516 | 0.019516 | 0.0 | 0.25 Comm | 0.19149 | 0.19149 | 0.19149 | 0.0 | 2.46 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0017781 | 0.0017781 | 0.0017781 | 0.0 | 0.02 Other | | 0.3995 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8342 -3.2305314 -3.2305314 1.9076297 -1.4287628 2.0448406 5.1068113 -3.2305314 0 8400 -3.2305427 -3.2305427 -0.073458377 -0.059163459 -0.45233787 0.2911262 -3.2305427 0 8500 -3.230543 -3.230543 -0.015892408 -0.022546011 -0.019657762 -0.0054734517 -3.230543 0 8600 -3.230543 -3.230543 -0.00082146057 0.0013124481 -0.001150717 -0.0026261129 -3.230543 0 8700 -3.230543 -3.230543 -3.9848418e-07 1.0829827e-05 -3.836066e-06 -8.1892138e-06 -3.230543 0 8800 -3.230543 -3.230543 0.00032164916 8.8697331e-05 8.2103797e-05 0.00079414636 -3.230543 0 8900 -3.230543 -3.230543 1.1724591e-06 -8.3000079e-06 2.4943817e-07 1.1567947e-05 -3.230543 0 9000 -3.230543 -3.230543 1.8695102e-08 -1.9581786e-08 1.4515275e-09 7.4215564e-08 -3.230543 0 9036 -3.230543 -3.230543 -1.429059e-08 -1.4202245e-07 -2.3728484e-08 1.2287916e-07 -3.230543 0 Loop time of 7.61233 on 1 procs for 694 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 = -3.23053135751 -3.23054299501 -3.23054299501 Force two-norm initial, final = 0.00843045 2.73473e-10 Force max component initial, final = 0.00735406 2.04547e-10 Final line search alpha, max atom move = 1 2.04547e-10 Iterations, force evaluations = 694 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.907 | 6.907 | 6.907 | 0.0 | 90.73 Neigh | 0.0015969 | 0.0015969 | 0.0015969 | 0.0 | 0.02 Comm | 0.21504 | 0.21504 | 0.21504 | 0.0 | 2.82 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0016768 | 0.0016768 | 0.0016768 | 0.0 | 0.02 Other | | 0.4867 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9036 -3.2303128 -3.2303128 0.75529865 -0.5482953 0.80173733 2.0124539 -3.2303128 0 9100 -3.2303146 -3.2303146 0.035947865 0.068789921 0.17968447 -0.1406308 -3.2303146 0 9200 -3.2303146 -3.2303146 -0.0023896952 0.033274291 0.0069557953 -0.047399172 -3.2303146 0 9300 -3.2303147 -3.2303147 -0.0050340358 0.0024763422 -0.0084372246 -0.009141225 -3.2303147 0 9400 -3.2303147 -3.2303147 0.0017741621 0.0020614406 0.0036738962 -0.00041285033 -3.2303147 0 9500 -3.2303147 -3.2303147 -8.9189821e-05 1.0340242e-06 -0.00010532428 -0.00016327921 -3.2303147 0 9600 -3.2303147 -3.2303147 6.2871718e-07 -5.6249909e-07 -1.0231839e-05 1.2680489e-05 -3.2303147 0 9700 -3.2303147 -3.2303147 1.1362728e-06 1.0210492e-06 1.6486848e-06 7.3908428e-07 -3.2303147 0 9741 -3.2303147 -3.2303147 -2.2328914e-08 1.1368286e-07 -3.693775e-07 1.887079e-07 -3.2303147 0 Loop time of 7.73252 on 1 procs for 705 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 = -3.23031278216 -3.23031465146 -3.23031465146 Force two-norm initial, final = 0.00331786 7.45921e-10 Force max component initial, final = 0.00289833 5.31995e-10 Final line search alpha, max atom move = 0.5 2.65998e-10 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0322 | 7.0322 | 7.0322 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18249 | 0.18249 | 0.18249 | 0.0 | 2.36 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0016413 | 0.0016413 | 0.0016413 | 0.0 | 0.02 Other | | 0.5159 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 9741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9741 -3.2304367 -3.2304367 -0.39260318 0.29555324 -0.39619877 -1.077164 -3.2304367 0 9800 -3.2304372 -3.2304372 -0.018393895 -0.069776628 -0.030762703 0.045357647 -3.2304372 0 9900 -3.2304372 -3.2304372 -0.0030884172 -0.00074007188 -0.0025304687 -0.005994711 -3.2304372 0 10000 -3.2304372 -3.2304372 9.0976699e-06 2.5279683e-05 1.3683322e-05 -1.1669995e-05 -3.2304372 0 10036 -3.2304372 -3.2304372 9.0988703e-07 1.2638696e-06 1.9122331e-06 -4.4644167e-07 -3.2304372 0 Loop time of 3.19298 on 1 procs for 295 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23043669613 -3.2304372129 -3.2304372129 Force two-norm initial, final = 0.00175678 3.48556e-09 Force max component initial, final = 0.00155139 2.75405e-09 Final line search alpha, max atom move = 1 2.75405e-09 Iterations, force evaluations = 295 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9878 | 2.9878 | 2.9878 | 0.0 | 93.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03105 | 0.03105 | 0.03105 | 0.0 | 0.97 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.016899 | 0.016899 | 0.016899 | 0.0 | 0.53 Other | | 0.1571 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 10036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10036 -3.2308986 -3.2308986 -1.5007711 1.1178024 -1.5673026 -4.052813 -3.2308986 0 10100 -3.2309061 -3.2309061 -0.050178289 -0.06964912 -0.026284579 -0.054601166 -3.2309061 0 10200 -3.2309062 -3.2309062 0.0048395503 0.0070681525 0.00288345 0.0045670482 -3.2309062 0 10300 -3.2309062 -3.2309062 -0.0020592744 -0.0034777453 -0.0011299146 -0.0015701632 -3.2309062 0 10400 -3.2309062 -3.2309062 0.00013905606 0.00028145956 -2.8764445e-05 0.00016447307 -3.2309062 0 10500 -3.2309062 -3.2309062 1.9281699e-06 5.8127049e-06 4.9203896e-06 -4.9485847e-06 -3.2309062 0 10600 -3.2309062 -3.2309062 -3.8817632e-08 -4.7625115e-08 -4.4980195e-08 -2.3847586e-08 -3.2309062 0 10700 -3.2309062 -3.2309062 1.6782938e-09 2.1541112e-09 2.0319409e-09 8.4882939e-10 -3.2309062 0 10720 -3.2309062 -3.2309062 3.9907995e-10 2.7508826e-10 -2.9082374e-10 1.2129753e-09 -3.2309062 0 Loop time of 7.41933 on 1 procs for 684 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23089857086 -3.23090617175 -3.23090617175 Force two-norm initial, final = 0.00665546 1.86721e-12 Force max component initial, final = 0.00583696 1.74698e-12 Final line search alpha, max atom move = 1 1.74698e-12 Iterations, force evaluations = 684 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7905 | 6.7905 | 6.7905 | 0.0 | 91.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099655 | 0.099655 | 0.099655 | 0.0 | 1.34 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.0015211 | 0.0015211 | 0.0015211 | 0.0 | 0.02 Other | | 0.5274 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10720 -3.2316795 -3.2316795 -2.4990878 1.9764594 -2.7222315 -6.7514913 -3.2316795 0 10800 -3.2317008 -3.2317008 -0.16937273 -0.014820929 -0.14220554 -0.35109172 -3.2317008 0 10900 -3.231701 -3.231701 0.030276986 0.011143416 0.041429412 0.03825813 -3.231701 0 11000 -3.231701 -3.231701 -0.018253447 -0.017877643 -0.0221174 -0.014765298 -3.231701 0 11075 -3.231701 -3.231701 2.5728081e-07 -6.4041939e-07 9.7877498e-07 4.3348683e-07 -3.231701 0 Loop time of 3.8737 on 1 procs for 355 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 = -3.2316795177 -3.23170101065 -3.23170101065 Force two-norm initial, final = 0.0111858 1.49499e-07 Force max component initial, final = 0.00972285 3.36339e-08 Final line search alpha, max atom move = 0.5 1.68169e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5361 | 3.5361 | 3.5361 | 0.0 | 91.28 Neigh | 0.0015819 | 0.0015819 | 0.0015819 | 0.0 | 0.04 Comm | 0.11983 | 0.11983 | 0.11983 | 0.0 | 3.09 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.02 Other | | 0.2153 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11075 -3.2327375 -3.2327375 -3.3169657 2.8783139 -3.8623843 -8.9668266 -3.2327375 0 11100 -3.2327709 -3.2327709 0.61895455 0.64648665 0.44115442 0.76922258 -3.2327709 0 11200 -3.2327754 -3.2327754 0.25650269 -0.12760328 0.34409091 0.55302045 -3.2327754 0 11300 -3.232776 -3.232776 0.037030046 -0.04993933 0.05877263 0.10225684 -3.232776 0 11400 -3.232776 -3.232776 0.00057997606 -0.019644893 0.010481762 0.010903059 -3.232776 0 11500 -3.232776 -3.232776 -0.014558624 -0.00013743123 -0.02936567 -0.01417277 -3.232776 0 11600 -3.232776 -3.232776 0.00018513576 0.0045507248 -0.0042756233 0.00028030575 -3.232776 0 11700 -3.232776 -3.232776 0.0032058235 0.0060751981 0.00024074008 0.0033015324 -3.232776 0 11800 -3.232776 -3.232776 0.0030443136 0.0048445972 0.0048118286 -0.000523485 -3.232776 0 11900 -3.232776 -3.232776 -6.5723171e-05 -5.6908851e-05 -4.6356363e-05 -9.3904299e-05 -3.232776 0 12000 -3.232776 -3.232776 1.0109208e-05 -5.3560824e-06 2.0215332e-05 1.5468374e-05 -3.232776 0 12100 -3.232776 -3.232776 6.0296031e-09 4.6067265e-08 1.4364825e-08 -4.234328e-08 -3.232776 0 12136 -3.232776 -3.232776 -1.5499687e-10 2.8538748e-10 -1.1991972e-09 4.4881908e-10 -3.232776 0 Loop time of 11.6804 on 1 procs for 1061 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 = -3.23273746512 -3.23277601125 -3.23277601125 Force two-norm initial, final = 0.0150831 2.29204e-11 Force max component initial, final = 0.0129114 4.89936e-12 Final line search alpha, max atom move = 0.5 2.44968e-12 Iterations, force evaluations = 1061 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.597 | 10.597 | 10.597 | 0.0 | 90.73 Neigh | 0.019548 | 0.019548 | 0.019548 | 0.0 | 0.17 Comm | 0.29129 | 0.29129 | 0.29129 | 0.0 | 2.49 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.00 Modify | 0.0024238 | 0.0024238 | 0.0024238 | 0.0 | 0.02 Other | | 0.7695 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12136 -3.2339918 -3.2339918 -3.8508665 3.8302918 -4.973881 -10.40901 -3.2339918 0 12200 -3.2340405 -3.2340405 -0.017512453 -0.81514504 0.47887023 0.28373745 -3.2340405 0 12300 -3.2340442 -3.2340442 0.081897342 0.11365525 0.20857628 -0.076539505 -3.2340442 0 12400 -3.2340445 -3.2340445 0.060697962 0.038656833 0.067873624 0.07556343 -3.2340445 0 12500 -3.2340445 -3.2340445 -0.016900902 -0.041176812 0.016350944 -0.02587684 -3.2340445 0 12600 -3.2340445 -3.2340445 -0.00241231 -0.0093497924 -0.0018417313 0.0039545936 -3.2340445 0 12700 -3.2340445 -3.2340445 7.4725042e-06 1.1676177e-05 9.3701687e-06 1.3711666e-06 -3.2340445 0 12800 -3.2340445 -3.2340445 6.3974498e-08 8.5273539e-09 1.2258254e-07 6.0813598e-08 -3.2340445 0 12819 -3.2340445 -3.2340445 1.8141419e-07 4.0924647e-07 -9.6598491e-08 2.3159458e-07 -3.2340445 0 Loop time of 7.51366 on 1 procs for 683 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2339917996 -3.23404449909 -3.23404449909 Force two-norm initial, final = 0.0179867 6.93088e-10 Force max component initial, final = 0.0149852 5.88969e-10 Final line search alpha, max atom move = 1 5.88969e-10 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8287 | 6.8287 | 6.8287 | 0.0 | 90.88 Neigh | 0.053667 | 0.053667 | 0.053667 | 0.0 | 0.71 Comm | 0.1211 | 0.1211 | 0.1211 | 0.0 | 1.61 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0016153 | 0.0016153 | 0.0016153 | 0.0 | 0.02 Other | | 0.5083 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12819 -3.2353012 -3.2353012 -3.9048004 4.875996 -5.9875809 -10.602816 -3.2353012 0 12900 -3.2353549 -3.2353549 0.22779451 -0.23743709 0.29480761 0.62601303 -3.2353549 0 13000 -3.2353567 -3.2353567 0.098127912 0.13392822 0.13698077 0.023474748 -3.2353567 0 13100 -3.2353568 -3.2353568 0.0065894453 0.01751136 -0.011802804 0.01405978 -3.2353568 0 13200 -3.2353568 -3.2353568 -0.011814676 -0.015730283 -0.022030179 0.0023164343 -3.2353568 0 13300 -3.2353568 -3.2353568 -6.0222746e-05 0.00034369578 -0.00011470568 -0.00040965834 -3.2353568 0 13400 -3.2353568 -3.2353568 0.00046885825 0.00046174655 0.00042431565 0.00052051253 -3.2353568 0 13437 -3.2353568 -3.2353568 -2.6073335e-05 -3.3771856e-05 -1.9291001e-05 -2.5157149e-05 -3.2353568 0 Loop time of 6.81175 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23530115552 -3.23535680059 -3.23535680059 Force two-norm initial, final = 0.0193559 7.52221e-08 Force max component initial, final = 0.0152611 4.85901e-08 Final line search alpha, max atom move = 1 4.85901e-08 Iterations, force evaluations = 618 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1825 | 6.1825 | 6.1825 | 0.0 | 90.76 Neigh | 0.043031 | 0.043031 | 0.043031 | 0.0 | 0.63 Comm | 0.14626 | 0.14626 | 0.14626 | 0.0 | 2.15 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.02 Other | | 0.4382 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13437 -3.23644 -3.23644 -3.3086978 5.9074674 -6.810703 -9.0228579 -3.23644 0 13500 -3.2364806 -3.2364806 -0.13177243 -0.11216118 -0.55927794 0.27612182 -3.2364806 0 13600 -3.2364814 -3.2364814 0.0054677485 -0.0065713107 0.006901563 0.016072993 -3.2364814 0 13700 -3.2364814 -3.2364814 0.018765612 0.00076499864 0.052216649 0.00331519 -3.2364814 0 13800 -3.2364814 -3.2364814 -0.0011779641 -0.0014556957 -0.00061570953 -0.0014624871 -3.2364814 0 13900 -3.2364814 -3.2364814 -0.00010606801 -0.00015677165 -5.6619195e-05 -0.00010481318 -3.2364814 0 13908 -3.2364814 -3.2364814 -8.9460184e-05 -0.0003079348 7.0198319e-05 -3.0644069e-05 -3.2364814 0 Loop time of 5.19707 on 1 procs for 471 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 = -3.23644002924 -3.2364813982 -3.2364813982 Force two-norm initial, final = 0.0187164 4.58411e-07 Force max component initial, final = 0.0129843 4.42949e-07 Final line search alpha, max atom move = 1 4.42949e-07 Iterations, force evaluations = 471 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7064 | 4.7064 | 4.7064 | 0.0 | 90.56 Neigh | 0.035795 | 0.035795 | 0.035795 | 0.0 | 0.69 Comm | 0.12241 | 0.12241 | 0.12241 | 0.0 | 2.36 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.017412 | 0.017412 | 0.017412 | 0.0 | 0.34 Other | | 0.3148 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13908 -3.2370984 -3.2370984 -1.8605178 6.7868141 -7.2805683 -5.0877992 -3.2370984 0 14000 -3.2371131 -3.2371131 -0.056627141 0.062785193 -0.067620112 -0.1650465 -3.2371131 0 14100 -3.2371132 -3.2371132 -0.026003333 0.00037615497 -0.061859274 -0.01652688 -3.2371132 0 14200 -3.2371133 -3.2371133 -0.047755538 -0.017260747 -0.096264896 -0.029740971 -3.2371133 0 14300 -3.2371135 -3.2371135 0.056523342 0.14104068 0.0036022393 0.024927112 -3.2371135 0 14400 -3.2371135 -3.2371135 0.0038604831 0.0039667812 0.0080524288 -0.0004377608 -3.2371135 0 14500 -3.2371135 -3.2371135 0.00011128629 -0.00013830227 8.3051646e-05 0.0003891095 -3.2371135 0 14573 -3.2371135 -3.2371135 -3.6940814e-05 2.2307967e-05 -2.7224863e-05 -0.00010590555 -3.2371135 0 Loop time of 7.54752 on 1 procs for 665 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23709841777 -3.23711348851 -3.23711348851 Force two-norm initial, final = 0.0162167 1.76774e-07 Force max component initial, final = 0.0104753 1.52383e-07 Final line search alpha, max atom move = 1 1.52383e-07 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7901 | 6.7901 | 6.7901 | 0.0 | 89.97 Neigh | 0.0015974 | 0.0015974 | 0.0015974 | 0.0 | 0.02 Comm | 0.17336 | 0.17336 | 0.17336 | 0.0 | 2.30 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0017133 | 0.0017133 | 0.0017133 | 0.0 | 0.02 Other | | 0.5805 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14573 -3.236935 -3.236935 0.52938309 7.3310974 -7.210649 1.4677008 -3.236935 0 14600 -3.2369388 -3.2369388 0.033168276 -0.0033984866 0.0061299626 0.096773351 -3.2369388 0 14700 -3.2369389 -3.2369389 0.043996167 0.052235564 0.047145969 0.032606968 -3.2369389 0 14800 -3.2369389 -3.2369389 0.00055505049 0.00083492044 0.0035491782 -0.0027189471 -3.2369389 0 14900 -3.2369389 -3.2369389 -0.00013422396 -7.5922656e-05 -0.00015068583 -0.0001760634 -3.2369389 0 14928 -3.2369389 -3.2369389 -2.0889304e-08 -1.1874682e-06 8.8843533e-07 2.3636493e-07 -3.2369389 0 Loop time of 3.9155 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 = -3.23693504032 -3.23693888207 -3.23693888207 Force two-norm initial, final = 0.0149558 6.00621e-08 Force max component initial, final = 0.010547 1.93242e-08 Final line search alpha, max atom move = 0.5 9.66208e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4643 | 3.4643 | 3.4643 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13226 | 0.13226 | 0.13226 | 0.0 | 3.38 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.02 Other | | 0.3179 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14928 -3.2357127 -3.2357127 3.6186389 7.2478135 -6.508081 10.116184 -3.2357127 0 15000 -3.2357591 -3.2357591 -0.56321393 -0.53660318 -0.29196282 -0.86107577 -3.2357591 0 15100 -3.2357605 -3.2357605 -0.15951201 -0.1181096 0.018912007 -0.37933843 -3.2357605 0 15200 -3.2357606 -3.2357606 -0.0095751646 0.0020120141 0.0053398169 -0.036077325 -3.2357606 0 15300 -3.2357606 -3.2357606 0.0040184148 0.010346995 -0.0088253583 0.010533607 -3.2357606 0 15400 -3.2357606 -3.2357606 -0.0067267035 0.028809615 -0.028207122 -0.020782603 -3.2357606 0 15500 -3.2357606 -3.2357606 0.00034657919 0.0028868665 -0.0031255704 0.0012784414 -3.2357606 0 15600 -3.2357606 -3.2357606 0.00013938468 0.0030940323 -0.0019254335 -0.00075044474 -3.2357606 0 15700 -3.2357606 -3.2357606 -0.00041682283 -0.00074358171 0.00031685907 -0.00082374586 -3.2357606 0 15800 -3.2357606 -3.2357606 5.6106427e-05 5.633385e-05 0.00015984825 -4.7862822e-05 -3.2357606 0 15866 -3.2357606 -3.2357606 -3.6494944e-06 -3.6809556e-06 -6.2717937e-06 -9.9573406e-07 -3.2357606 0 Loop time of 10.2947 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23571265723 -3.23576063835 -3.23576063835 Force two-norm initial, final = 0.020624 1.1758e-08 Force max component initial, final = 0.0145542 9.02717e-09 Final line search alpha, max atom move = 0.5 4.51358e-09 Iterations, force evaluations = 938 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2769 | 9.2769 | 9.2769 | 0.0 | 90.11 Neigh | 0.017857 | 0.017857 | 0.017857 | 0.0 | 0.17 Comm | 0.22705 | 0.22705 | 0.22705 | 0.0 | 2.21 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.0022116 | 0.0022116 | 0.0022116 | 0.0 | 0.02 Other | | 0.7703 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15866 -3.2334519 -3.2334519 6.7980258 6.3850374 -5.2920224 19.301063 -3.2334519 0 15900 -3.2336053 -3.2336053 -0.15036025 -0.17721306 -0.074246656 -0.19962103 -3.2336053 0 16000 -3.2336126 -3.2336126 0.0022810278 0.0029052956 0.0015094056 0.002428382 -3.2336126 0 16100 -3.2336126 -3.2336126 0.0049691416 0.013082349 0.032187814 -0.030362737 -3.2336126 0 16200 -3.2336127 -3.2336127 -0.0024900371 0.0017811758 0.0065352827 -0.01578657 -3.2336127 0 16300 -3.2336127 -3.2336127 0.0011818257 0.00052263407 0.0014354516 0.0015873913 -3.2336127 0 16400 -3.2336127 -3.2336127 -0.00032798623 -0.00039340466 -0.00026958549 -0.00032096853 -3.2336127 0 16500 -3.2336127 -3.2336127 1.3207316e-05 3.0019146e-05 4.8764694e-06 4.7263326e-06 -3.2336127 0 16572 -3.2336127 -3.2336127 1.3721142e-11 2.1083125e-07 -2.0418189e-07 -6.6082008e-09 -3.2336127 0 Loop time of 7.79308 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23345191011 -3.23361265356 -3.23361265356 Force two-norm initial, final = 0.0312325 7.12548e-10 Force max component initial, final = 0.0277733 3.03453e-10 Final line search alpha, max atom move = 0.5 1.51727e-10 Iterations, force evaluations = 706 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9646 | 6.9646 | 6.9646 | 0.0 | 89.37 Neigh | 0.037327 | 0.037327 | 0.037327 | 0.0 | 0.48 Comm | 0.27671 | 0.27671 | 0.27671 | 0.0 | 3.55 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.034221 | 0.034221 | 0.034221 | 0.0 | 0.44 Other | | 0.48 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 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 : 16572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16572 -3.2304539 -3.2304539 9.402437 4.9508336 -3.8396542 27.096132 -3.2304539 0 16600 -3.2307369 -3.2307369 1.0539046 -0.2793341 -1.1039746 4.5450225 -3.2307369 0 16700 -3.2307548 -3.2307548 0.03152385 0.0077383337 0.004602047 0.08223117 -3.2307548 0 16800 -3.2307549 -3.2307549 -0.0080125471 -0.019170365 -0.02755772 0.022690444 -3.2307549 0 16900 -3.2307549 -3.2307549 -0.0014657984 -0.0012256091 -0.0014876607 -0.0016841254 -3.2307549 0 17000 -3.2307549 -3.2307549 8.1615939e-05 0.00013706919 2.5384626e-05 8.2393999e-05 -3.2307549 0 17100 -3.2307549 -3.2307549 0.00013294219 4.8149669e-05 0.00021387088 0.00013680603 -3.2307549 0 17200 -3.2307549 -3.2307549 7.9285924e-07 1.5182352e-06 3.7632569e-07 4.8401683e-07 -3.2307549 0 17220 -3.2307549 -3.2307549 6.785807e-07 4.8896456e-07 7.0858121e-07 8.3819632e-07 -3.2307549 0 Loop time of 7.19887 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23045394834 -3.23075491864 -3.23075491864 Force two-norm initial, final = 0.0414884 2.99149e-09 Force max component initial, final = 0.0390028 1.20636e-09 Final line search alpha, max atom move = 1 1.20636e-09 Iterations, force evaluations = 648 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4914 | 6.4914 | 6.4914 | 0.0 | 90.17 Neigh | 0.006453 | 0.006453 | 0.006453 | 0.0 | 0.09 Comm | 0.16903 | 0.16903 | 0.16903 | 0.0 | 2.35 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.021893 | 0.021893 | 0.021893 | 0.0 | 0.30 Other | | 0.5098 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 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 : 17220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17220 -3.2271422 -3.2271422 10.924309 3.248263 -2.5003465 32.02501 -3.2271422 0 17300 -3.2275435 -3.2275435 1.4735777 0.77187654 1.317816 2.3310406 -3.2275435 0 17400 -3.2275477 -3.2275477 0.074483664 0.10722868 0.17257593 -0.056353624 -3.2275477 0 17500 -3.2275477 -3.2275477 0.045492447 0.049217416 0.031480725 0.055779199 -3.2275477 0 17600 -3.2275478 -3.2275478 -0.014586062 -0.017921011 -0.0096613367 -0.016175838 -3.2275478 0 17700 -3.2275478 -3.2275478 -0.005009701 -0.0064311027 -0.0030014721 -0.0055965282 -3.2275478 0 17800 -3.2275478 -3.2275478 -0.0015681575 -0.0019410592 -0.00073960414 -0.0020238092 -3.2275478 0 17900 -3.2275478 -3.2275478 -0.00017041997 -0.00014328357 -7.5895359e-05 -0.00029208097 -3.2275478 0 18000 -3.2275478 -3.2275478 -6.7075116e-05 1.690498e-05 -0.00025550375 3.737342e-05 -3.2275478 0 18100 -3.2275478 -3.2275478 -0.00016691118 -0.00049769629 -2.5231121e-05 2.2193886e-05 -3.2275478 0 18200 -3.2275478 -3.2275478 -1.834594e-05 -4.6026096e-05 -4.8045772e-05 3.9034048e-05 -3.2275478 0 18278 -3.2275478 -3.2275478 3.8018214e-09 -2.6936283e-08 4.8230541e-10 3.7859441e-08 -3.2275478 0 Loop time of 11.5577 on 1 procs for 1058 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2271421585 -3.22754781094 -3.22754781094 Force two-norm initial, final = 0.0481953 4.85392e-09 Force max component initial, final = 0.0461192 1.25311e-09 Final line search alpha, max atom move = 0.5 6.26554e-10 Iterations, force evaluations = 1058 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.595 | 10.595 | 10.595 | 0.0 | 91.67 Neigh | 0.0047522 | 0.0047522 | 0.0047522 | 0.0 | 0.04 Comm | 0.23285 | 0.23285 | 0.23285 | 0.0 | 2.01 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0023897 | 0.0023897 | 0.0023897 | 0.0 | 0.02 Other | | 0.7225 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18278 -3.2238709 -3.2238709 11.374787 1.7075897 -1.450392 33.867164 -3.2238709 0 18300 -3.2242794 -3.2242794 -7.0034883 -14.935453 -7.5386572 1.4636449 -3.2242794 0 18400 -3.2243137 -3.2243137 -0.2332814 -0.38093521 -0.79561975 0.47671078 -3.2243137 0 18500 -3.2243144 -3.2243144 0.091351581 0.019606873 0.053082756 0.20136511 -3.2243144 0 18600 -3.2243145 -3.2243145 -0.007931689 -0.042011686 -0.0067595621 0.024976181 -3.2243145 0 18700 -3.2243145 -3.2243145 0.0010178324 0.0018474333 0.00025296713 0.00095309678 -3.2243145 0 18800 -3.2243145 -3.2243145 0.0001876044 0.001110227 -0.00025134366 -0.00029607012 -3.2243145 0 18900 -3.2243145 -3.2243145 1.9807233e-05 -2.5174919e-05 7.7877301e-05 6.7193176e-06 -3.2243145 0 18989 -3.2243145 -3.2243145 1.3288093e-08 5.2422025e-07 -2.1664508e-06 1.6820948e-06 -3.2243145 0 Loop time of 7.8936 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 = -3.22387092082 -3.22431453762 -3.22431453762 Force two-norm initial, final = 0.0506523 4.38751e-09 Force max component initial, final = 0.0488001 3.12356e-09 Final line search alpha, max atom move = 0.5 1.56178e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0884 | 7.0884 | 7.0884 | 0.0 | 89.80 Neigh | 0.03964 | 0.03964 | 0.03964 | 0.0 | 0.50 Comm | 0.21663 | 0.21663 | 0.21663 | 0.0 | 2.74 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0017745 | 0.0017745 | 0.0017745 | 0.0 | 0.02 Other | | 0.5469 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24937 ave 24937 max 24937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24937 Ave neighs/atom = 214.974 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 : 18989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18989 -3.2208547 -3.2208547 10.99266 0.51772492 -0.72757415 33.18783 -3.2208547 0 19000 -3.2211942 -3.2211942 -0.5840405 2.0601281 -1.3096842 -2.5025654 -3.2211942 0 19100 -3.2212707 -3.2212707 0.28113571 1.6331145 -0.14720268 -0.6425047 -3.2212707 0 19200 -3.2212749 -3.2212749 -0.036956537 -0.19939789 0.31828094 -0.22975265 -3.2212749 0 19300 -3.2212762 -3.2212762 0.012207922 -0.11198421 0.062184434 0.086423543 -3.2212762 0 19400 -3.2212766 -3.2212766 0.0092656364 0.020405727 0.020601823 -0.013210641 -3.2212766 0 19500 -3.2212766 -3.2212766 0.0014397291 0.00039321649 0.00023196843 0.0036940023 -3.2212766 0 19600 -3.2212766 -3.2212766 -0.00023240061 -0.00027614085 -0.000273292 -0.00014776898 -3.2212766 0 19626 -3.2212766 -3.2212766 -0.00027156332 -0.00020570823 -0.00018962591 -0.00041935582 -3.2212766 0 Loop time of 7.07681 on 1 procs for 637 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 = -3.22085465654 -3.22127663924 -3.22127663924 Force two-norm initial, final = 0.0495214 7.28326e-07 Force max component initial, final = 0.0478517 6.04616e-07 Final line search alpha, max atom move = 1 6.04616e-07 Iterations, force evaluations = 637 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3604 | 6.3604 | 6.3604 | 0.0 | 89.88 Neigh | 0.019484 | 0.019484 | 0.019484 | 0.0 | 0.28 Comm | 0.2123 | 0.2123 | 0.2123 | 0.0 | 3.00 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.02 Other | | 0.4828 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24905 ave 24905 max 24905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24905 Ave neighs/atom = 214.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19626 -3.2181897 -3.2181897 10.093277 -0.28147702 -0.27686956 30.838178 -3.2181897 0 19700 -3.2185489 -3.2185489 0.04739617 -0.1552503 -0.76869694 1.0661357 -3.2185489 0 19800 -3.2185543 -3.2185543 0.035411606 0.024320105 -0.0023924259 0.084307139 -3.2185543 0 19900 -3.2185544 -3.2185544 0.0057632203 0.0027290033 -0.0093402172 0.023900875 -3.2185544 0 20000 -3.2185544 -3.2185544 -2.5108634e-05 -8.9029801e-05 0.00013078301 -0.00011707911 -3.2185544 0 20100 -3.2185544 -3.2185544 -5.5832022e-06 6.3560947e-06 2.3746329e-05 -4.685203e-05 -3.2185544 0 20109 -3.2185544 -3.2185544 3.4388787e-05 1.9092287e-05 4.6187429e-05 3.7886644e-05 -3.2185544 0 Loop time of 5.29058 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21818971778 -3.21855442621 -3.21855442621 Force two-norm initial, final = 0.0459793 1.04611e-07 Force max component initial, final = 0.044493 6.66762e-08 Final line search alpha, max atom move = 1 6.66762e-08 Iterations, force evaluations = 483 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7537 | 4.7537 | 4.7537 | 0.0 | 89.85 Neigh | 0.019485 | 0.019485 | 0.019485 | 0.0 | 0.37 Comm | 0.18781 | 0.18781 | 0.18781 | 0.0 | 3.55 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.02 Other | | 0.3283 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24905 ave 24905 max 24905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24905 Ave neighs/atom = 214.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20109 -3.2159016 -3.2159016 8.9353637 -0.74367991 -0.019550647 27.569322 -3.2159016 0 20200 -3.2161947 -3.2161947 -0.67243865 -0.44306872 -1.0299706 -0.54427664 -3.2161947 0 20300 -3.2161954 -3.2161954 -0.076040474 0.0075288035 -0.11121695 -0.12443327 -3.2161954 0 20400 -3.2161955 -3.2161955 0.0025129943 0.036312162 -0.0076750694 -0.02109811 -3.2161955 0 20500 -3.2161955 -3.2161955 -0.00032565903 0.0016318059 -0.0014377238 -0.0011710592 -3.2161955 0 20600 -3.2161955 -3.2161955 -0.0010058226 0.00048839814 -0.0011290374 -0.0023768285 -3.2161955 0 20700 -3.2161955 -3.2161955 -0.000201386 -0.00016043683 -6.7183219e-05 -0.00037653796 -3.2161955 0 20800 -3.2161955 -3.2161955 -6.8435372e-06 -7.9135006e-06 -3.7746562e-06 -8.8424549e-06 -3.2161955 0 20813 -3.2161955 -3.2161955 3.108858e-07 1.2234448e-06 -5.0431844e-07 2.1353108e-07 -3.2161955 0 Loop time of 7.74696 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21590162869 -3.21619546915 -3.21619546915 Force two-norm initial, final = 0.0410986 4.34647e-09 Force max component initial, final = 0.0398021 1.76748e-09 Final line search alpha, max atom move = 0.5 8.8374e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0827 | 7.0827 | 7.0827 | 0.0 | 91.43 Neigh | 0.0031569 | 0.0031569 | 0.0031569 | 0.0 | 0.04 Comm | 0.18314 | 0.18314 | 0.18314 | 0.0 | 2.36 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0017188 | 0.0017188 | 0.0017188 | 0.0 | 0.02 Other | | 0.476 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24825 ave 24825 max 24825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24825 Ave neighs/atom = 214.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20813 -3.2139797 -3.2139797 7.6934836 -0.9455678 0.11119645 23.914822 -3.2139797 0 20900 -3.2141974 -3.2141974 0.80593318 1.7569405 0.89150164 -0.23064259 -3.2141974 0 21000 -3.2142029 -3.2142029 -0.1343192 0.025718983 0.10645506 -0.53513165 -3.2142029 0 21100 -3.2142033 -3.2142033 -0.098783782 -0.1096216 -0.12213852 -0.064591229 -3.2142033 0 21200 -3.2142034 -3.2142034 -0.021086497 -0.015815644 -0.016224759 -0.031219087 -3.2142034 0 21300 -3.2142034 -3.2142034 0.033316905 0.02435979 0.019758226 0.055832699 -3.2142034 0 21400 -3.2142034 -3.2142034 -0.00061099724 -0.00071682268 -0.00077456341 -0.00034160562 -3.2142034 0 21479 -3.2142034 -3.2142034 -2.1622265e-05 -3.4482461e-05 -3.5330101e-05 4.9457656e-06 -3.2142034 0 Loop time of 7.35224 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21397969658 -3.21420343015 -3.21420343015 Force two-norm initial, final = 0.0356519 8.57155e-08 Force max component initial, final = 0.0345466 5.10609e-08 Final line search alpha, max atom move = 1 5.10609e-08 Iterations, force evaluations = 666 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6338 | 6.6338 | 6.6338 | 0.0 | 90.23 Neigh | 0.057721 | 0.057721 | 0.057721 | 0.0 | 0.79 Comm | 0.14857 | 0.14857 | 0.14857 | 0.0 | 2.02 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.001554 | 0.001554 | 0.001554 | 0.0 | 0.02 Other | | 0.5104 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24833 ave 24833 max 24833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24833 Ave neighs/atom = 214.078 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21479 -3.2123988 -3.2123988 6.4418716 -0.99015601 0.17348405 20.142287 -3.2123988 0 21500 -3.2125437 -3.2125437 -6.6915438 -6.8659281 -4.586681 -8.6220222 -3.2125437 0 21600 -3.2125594 -3.2125594 -0.014240665 0.0034507369 0.026185225 -0.072357957 -3.2125594 0 21700 -3.2125601 -3.2125601 -0.10012455 -0.078805677 -0.096808433 -0.12475954 -3.2125601 0 21800 -3.2125601 -3.2125601 -0.052654212 -0.064957605 -0.015314091 -0.077690941 -3.2125601 0 21900 -3.2125601 -3.2125601 -0.00041880668 2.7505067e-05 0.00053569427 -0.0018196194 -3.2125601 0 21918 -3.2125601 -3.2125601 -0.00027959624 -0.00021144618 -0.00031004483 -0.0003172977 -3.2125601 0 Loop time of 4.83343 on 1 procs for 439 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 = -3.21239875538 -3.21256014542 -3.21256014542 Force two-norm initial, final = 0.0300336 8.59208e-07 Force max component initial, final = 0.0291126 4.58613e-07 Final line search alpha, max atom move = 1 4.58613e-07 Iterations, force evaluations = 439 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3713 | 4.3713 | 4.3713 | 0.0 | 90.44 Neigh | 0.022628 | 0.022628 | 0.022628 | 0.0 | 0.47 Comm | 0.12069 | 0.12069 | 0.12069 | 0.0 | 2.50 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.017251 | 0.017251 | 0.017251 | 0.0 | 0.36 Other | | 0.3014 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24833 ave 24833 max 24833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24833 Ave neighs/atom = 214.078 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 : 21918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21918 -3.2111292 -3.2111292 5.2335438 -0.92569531 0.17045159 16.455875 -3.2111292 0 22000 -3.2112387 -3.2112387 -0.040865472 -0.073982408 -0.002694502 -0.045919505 -3.2112387 0 22100 -3.2112389 -3.2112389 -0.0085291722 -0.015600963 -0.011071239 0.0010846853 -3.2112389 0 22200 -3.2112389 -3.2112389 -0.0003370188 -0.00045495671 -0.00053510598 -2.0993732e-05 -3.2112389 0 22274 -3.2112389 -3.2112389 -4.8786425e-08 5.4055515e-07 -1.1003434e-06 4.1342895e-07 -3.2112389 0 Loop time of 3.9169 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 = -3.21112922421 -3.21123890017 -3.21123890017 Force two-norm initial, final = 0.0245414 3.29489e-08 Force max component initial, final = 0.0237956 6.58217e-09 Final line search alpha, max atom move = 0.5 3.29108e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5343 | 3.5343 | 3.5343 | 0.0 | 90.23 Neigh | 0.041414 | 0.041414 | 0.041414 | 0.0 | 1.06 Comm | 0.13669 | 0.13669 | 0.13669 | 0.0 | 3.49 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.02 Other | | 0.2036 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24833 ave 24833 max 24833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24833 Ave neighs/atom = 214.078 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22274 -3.2101434 -3.2101434 4.1040591 -0.77378938 0.15413547 12.931831 -3.2101434 0 22300 -3.2101997 -3.2101997 1.5598361 2.96197 0.3691687 1.3483696 -3.2101997 0 22400 -3.2102106 -3.2102106 -0.11630915 -0.78087148 0.26438437 0.16755967 -3.2102106 0 22500 -3.2102123 -3.2102123 -0.025978624 0.12694397 -0.10061736 -0.10426249 -3.2102123 0 22600 -3.2102124 -3.2102124 0.013180808 -0.038956011 0.048672215 0.029826221 -3.2102124 0 22700 -3.2102124 -3.2102124 -0.0047481524 -0.0080817453 -0.0069214508 0.00075873879 -3.2102124 0 22800 -3.2102124 -3.2102124 0.00087180394 0.00029923454 0.00070893011 0.0016072472 -3.2102124 0 22900 -3.2102124 -3.2102124 3.9210665e-07 1.1359338e-06 1.3708586e-06 -1.3304725e-06 -3.2102124 0 22980 -3.2102124 -3.2102124 1.4992745e-09 2.8072002e-09 -2.1592434e-09 3.8498667e-09 -3.2102124 0 Loop time of 7.74267 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 = -3.21014339274 -3.21021241662 -3.21021241662 Force two-norm initial, final = 0.0192873 3.24052e-10 Force max component initial, final = 0.0187071 7.0639e-11 Final line search alpha, max atom move = 0.5 3.53195e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8664 | 6.8664 | 6.8664 | 0.0 | 88.68 Neigh | 0.0048072 | 0.0048072 | 0.0048072 | 0.0 | 0.06 Comm | 0.21562 | 0.21562 | 0.21562 | 0.0 | 2.78 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 0.02 Other | | 0.6539 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24833 ave 24833 max 24833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24833 Ave neighs/atom = 214.078 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22980 -3.2094181 -3.2094181 3.0406937 -0.60633149 0.13323643 9.5951762 -3.2094181 0 23000 -3.2094528 -3.2094528 0.11279347 0.63500993 0.1942985 -0.49092801 -3.2094528 0 23100 -3.2094566 -3.2094566 0.13415723 0.090490547 0.22838165 0.083599488 -3.2094566 0 23200 -3.2094568 -3.2094568 0.011921884 0.025575776 0.012023881 -0.001834004 -3.2094568 0 23300 -3.2094568 -3.2094568 0.0011603088 -0.0011665116 0.0012546172 0.0033928209 -3.2094568 0 23400 -3.2094568 -3.2094568 -0.00017396841 -0.00011963613 -0.00019428475 -0.00020798436 -3.2094568 0 23500 -3.2094568 -3.2094568 3.6010206e-06 -6.5036174e-06 5.3923057e-06 1.1914374e-05 -3.2094568 0 23600 -3.2094568 -3.2094568 4.7120059e-07 2.1739937e-07 1.150748e-06 4.5454361e-08 -3.2094568 0 23700 -3.2094568 -3.2094568 -2.3165933e-07 -1.7389684e-07 -2.1908441e-07 -3.0199672e-07 -3.2094568 0 23705 -3.2094568 -3.2094568 3.31824e-08 -1.1544724e-09 1.1779064e-07 -1.7088971e-08 -3.2094568 0 Loop time of 7.84504 on 1 procs for 725 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 = -3.20941811348 -3.20945678955 -3.20945678955 Force two-norm initial, final = 0.0143117 1.85088e-10 Force max component initial, final = 0.0138848 1.70488e-10 Final line search alpha, max atom move = 0.5 8.52438e-11 Iterations, force evaluations = 725 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1185 | 7.1185 | 7.1185 | 0.0 | 90.74 Neigh | 0.019497 | 0.019497 | 0.019497 | 0.0 | 0.25 Comm | 0.2405 | 0.2405 | 0.2405 | 0.0 | 3.07 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0016084 | 0.0016084 | 0.0016084 | 0.0 | 0.02 Other | | 0.4646 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24801 ave 24801 max 24801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24801 Ave neighs/atom = 213.802 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23705 -3.208935 -3.208935 2.0113769 -0.42307456 0.084130874 6.3730745 -3.208935 0 23800 -3.2089522 -3.2089522 0.047993498 0.15394887 0.072450443 -0.082418815 -3.2089522 0 23900 -3.2089525 -3.2089525 -0.02951897 -0.013212313 -0.039203124 -0.036141474 -3.2089525 0 24000 -3.2089526 -3.2089526 0.015002942 0.0218075 0.032191005 -0.0089896802 -3.2089526 0 24100 -3.2089526 -3.2089526 -0.0045213107 -0.0045956116 -0.0031313883 -0.0058369323 -3.2089526 0 24200 -3.2089526 -3.2089526 -0.00095865612 0.00080116145 -0.00054864057 -0.0031284892 -3.2089526 0 24300 -3.2089526 -3.2089526 9.8210676e-05 0.00028073519 0.00061833746 -0.00060444063 -3.2089526 0 24359 -3.2089526 -3.2089526 0.00019437972 0.0002395589 0.00020248107 0.0001410992 -3.2089526 0 Loop time of 7.19004 on 1 procs for 654 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2089350272 -3.20895255816 -3.20895255816 Force two-norm initial, final = 0.00950936 5.0732e-07 Force max component initial, final = 0.00922447 3.468e-07 Final line search alpha, max atom move = 1 3.468e-07 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4395 | 6.4395 | 6.4395 | 0.0 | 89.56 Neigh | 0.001581 | 0.001581 | 0.001581 | 0.0 | 0.02 Comm | 0.1848 | 0.1848 | 0.1848 | 0.0 | 2.57 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.02 Other | | 0.5624 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24801 ave 24801 max 24801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24801 Ave neighs/atom = 213.802 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24359 -3.2086814 -3.2086814 1.0529039 -0.22346097 0.04403809 3.3381344 -3.2086814 0 24400 -3.2086861 -3.2086861 0.24245887 0.48313888 0.12869326 0.11554448 -3.2086861 0 24500 -3.2086863 -3.2086863 -0.010224283 -0.02145202 -0.012740761 0.0035199313 -3.2086863 0 24600 -3.2086863 -3.2086863 0.00018836876 0.0002525838 0.00075304514 -0.00044052267 -3.2086863 0 24700 -3.2086863 -3.2086863 -9.2649913e-07 -2.7873401e-08 -3.8441241e-06 1.0925001e-06 -3.2086863 0 24719 -3.2086863 -3.2086863 4.8268956e-08 1.8738863e-08 4.3862925e-08 8.2205079e-08 -3.2086863 0 Loop time of 3.91781 on 1 procs for 360 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 = -3.20868143039 -3.20868634453 -3.20868634453 Force two-norm initial, final = 0.00498171 2.59709e-09 Force max component initial, final = 0.00483246 4.75423e-10 Final line search alpha, max atom move = 0.5 2.37712e-10 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6166 | 3.6166 | 3.6166 | 0.0 | 92.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051063 | 0.051063 | 0.051063 | 0.0 | 1.30 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.02 Other | | 0.2491 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24801 ave 24801 max 24801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24801 Ave neighs/atom = 213.802 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24719 -3.2086509 -3.2086509 0.13983628 -0.025779729 0.0024952259 0.44279335 -3.2086509 0 24800 -3.208651 -3.208651 0.037993969 0.030452699 0.052319285 0.031209925 -3.208651 0 24900 -3.208651 -3.208651 -0.0082463183 -0.013771265 0.0086233477 -0.019591037 -3.208651 0 25000 -3.208651 -3.208651 -0.00019525483 -0.0043140733 0.0012970583 0.0024312506 -3.208651 0 25100 -3.208651 -3.208651 -7.6893048e-06 1.0209143e-05 -0.00013875617 0.00010547911 -3.208651 0 25105 -3.208651 -3.208651 1.2002158e-05 3.5924999e-06 1.3406355e-05 1.9007621e-05 -3.208651 0 Loop time of 4.13837 on 1 procs for 386 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 = -3.2086508733 -3.20865096048 -3.20865096048 Force two-norm initial, final = 0.000660179 4.30077e-07 Force max component initial, final = 0.000641068 9.73585e-08 Final line search alpha, max atom move = 0.5 4.86792e-08 Iterations, force evaluations = 386 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7318 | 3.7318 | 3.7318 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13753 | 0.13753 | 0.13753 | 0.0 | 3.32 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.02 Other | | 0.268 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24847 ave 24847 max 24847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24847 Ave neighs/atom = 214.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25105 -3.2088428 -3.2088428 -0.75791733 0.16191964 -0.03876186 -2.3969098 -3.2088428 0 25200 -3.2088453 -3.2088453 -0.0045101875 -0.059501616 0.024341706 0.021629347 -3.2088453 0 25300 -3.2088454 -3.2088454 0.0032757407 0.010314611 0.015997941 -0.016485331 -3.2088454 0 25400 -3.2088454 -3.2088454 0.0029411587 0.013653968 0.0013547924 -0.0061852845 -3.2088454 0 25500 -3.2088454 -3.2088454 0.0012071187 0.00014682007 0.004622132 -0.001147596 -3.2088454 0 25600 -3.2088454 -3.2088454 -4.3687886e-05 2.1985454e-05 -0.00018233564 2.9286531e-05 -3.2088454 0 25602 -3.2088454 -3.2088454 -8.8107034e-05 0.00015724018 0.00051069477 -0.00093225604 -3.2088454 0 Loop time of 5.35104 on 1 procs for 497 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2088427908 -3.20884539148 -3.20884539148 Force two-norm initial, final = 0.00357602 1.56154e-06 Force max component initial, final = 0.00347024 1.34971e-06 Final line search alpha, max atom move = 1 1.34971e-06 Iterations, force evaluations = 497 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8731 | 4.8731 | 4.8731 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090247 | 0.090247 | 0.090247 | 0.0 | 1.69 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.02 Other | | 0.3864 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24847 ave 24847 max 24847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24847 Ave neighs/atom = 214.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25602 -3.2092625 -3.2092625 -1.6379398 0.33625823 -0.077931694 -5.172146 -3.2092625 0 25700 -3.2092748 -3.2092748 0.0027782622 0.17534796 -0.09358223 -0.073430944 -3.2092748 0 25800 -3.2092748 -3.2092748 0.0019538946 0.0016496416 -0.0068274714 0.011039513 -3.2092748 0 25900 -3.2092748 -3.2092748 -0.00055048808 -0.00017768477 0.0037900748 -0.0052638542 -3.2092748 0 26000 -3.2092748 -3.2092748 -0.0017072982 0.00024453806 -0.0014590362 -0.0039073963 -3.2092748 0 26100 -3.2092748 -3.2092748 0.00061729963 0.00095287533 2.6407984e-05 0.00087261559 -3.2092748 0 26200 -3.2092748 -3.2092748 -0.00047717651 -0.00028717662 -0.00072864585 -0.00041570708 -3.2092748 0 26300 -3.2092748 -3.2092748 0.00037768469 0.00044629147 0.00044736674 0.00023939587 -3.2092748 0 26400 -3.2092748 -3.2092748 -7.2662775e-05 -5.6039243e-05 -9.1460202e-05 -7.048888e-05 -3.2092748 0 26500 -3.2092748 -3.2092748 -3.1934048e-05 -2.3955542e-05 -1.6294241e-05 -5.5552361e-05 -3.2092748 0 26540 -3.2092748 -3.2092748 1.9001006e-05 5.5661571e-06 5.716284e-05 -5.725978e-06 -3.2092748 0 Loop time of 10.0837 on 1 procs for 938 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20926245667 -3.20927484406 -3.20927484406 Force two-norm initial, final = 0.00771655 8.48917e-08 Force max component initial, final = 0.00748773 8.27442e-08 Final line search alpha, max atom move = 1 8.27442e-08 Iterations, force evaluations = 938 1871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0973 | 9.0973 | 9.0973 | 0.0 | 90.22 Neigh | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 0.02 Comm | 0.26716 | 0.26716 | 0.26716 | 0.0 | 2.65 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0020299 | 0.0020299 | 0.0020299 | 0.0 | 0.02 Other | | 0.7153 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24863 ave 24863 max 24863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24863 Ave neighs/atom = 214.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26540 -3.2099216 -3.2099216 -2.5249395 0.4703162 -0.11662359 -7.928511 -3.2099216 0 26600 -3.2099493 -3.2099493 -0.37501855 -0.42737347 -0.61434932 -0.083332867 -3.2099493 0 26700 -3.2099504 -3.2099504 -0.088520403 -0.2277536 0.025062423 -0.062870036 -3.2099504 0 26800 -3.2099508 -3.2099508 -0.15566962 -0.092489808 -0.20138526 -0.17313381 -3.2099508 0 26900 -3.2099511 -3.2099511 0.13747747 -0.06631729 0.18615392 0.29259578 -3.2099511 0 27000 -3.2099512 -3.2099512 0.00090497379 1.2938229e-05 0.00088843218 0.001813551 -3.2099512 0 27100 -3.2099512 -3.2099512 2.0601911e-05 -4.2939054e-05 4.6976351e-05 5.7768435e-05 -3.2099512 0 27177 -3.2099512 -3.2099512 -5.9322301e-06 -1.1408702e-05 3.6702805e-06 -1.0058269e-05 -3.2099512 0 Loop time of 6.92685 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20992156137 -3.20995123283 -3.20995123283 Force two-norm initial, final = 0.0118258 2.27082e-08 Force max component initial, final = 0.0114765 1.65103e-08 Final line search alpha, max atom move = 1 1.65103e-08 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2543 | 6.2543 | 6.2543 | 0.0 | 90.29 Neigh | 0.0016112 | 0.0016112 | 0.0016112 | 0.0 | 0.02 Comm | 0.1795 | 0.1795 | 0.1795 | 0.0 | 2.59 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0014029 | 0.0014029 | 0.0014029 | 0.0 | 0.02 Other | | 0.4898 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24863 ave 24863 max 24863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24863 Ave neighs/atom = 214.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27177 -3.2108368 -3.2108368 -3.4138508 0.60105155 -0.14951743 -10.693087 -3.2108368 0 27200 -3.2108865 -3.2108865 -0.083509202 -0.11889228 -0.28302222 0.15138689 -3.2108865 0 27300 -3.2108915 -3.2108915 0.012379082 -0.1155938 0.11510102 0.037630034 -3.2108915 0 27400 -3.2108915 -3.2108915 -0.0014296445 -0.0081215787 0.0053208312 -0.0014881859 -3.2108915 0 27500 -3.2108915 -3.2108915 -1.8513028e-06 -0.011330872 0.0086781789 0.0026471396 -3.2108915 0 27600 -3.2108915 -3.2108915 -0.00011673457 -0.00016881834 -7.7261162e-05 -0.0001041242 -3.2108915 0 27700 -3.2108915 -3.2108915 0.00010257541 0.0001326682 8.4608856e-05 9.0449172e-05 -3.2108915 0 27800 -3.2108915 -3.2108915 -2.7964548e-07 -2.7966954e-07 -3.9701082e-07 -1.6225608e-07 -3.2108915 0 27900 -3.2108915 -3.2108915 5.5057763e-09 1.3554781e-09 6.6619412e-09 8.4999095e-09 -3.2108915 0 28000 -3.2108915 -3.2108915 2.2784991e-09 2.8273108e-09 -1.0343449e-09 5.0425314e-09 -3.2108915 0 28086 -3.2108915 -3.2108915 -2.7926406e-10 -2.5103221e-10 -2.5910319e-10 -3.2765676e-10 -3.2108915 0 Loop time of 9.94141 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21083679361 -3.21089153728 -3.21089153728 Force two-norm initial, final = 0.0159475 7.27029e-13 Force max component initial, final = 0.0154748 4.7417e-13 Final line search alpha, max atom move = 1 4.7417e-13 Iterations, force evaluations = 909 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1043 | 9.1043 | 9.1043 | 0.0 | 91.58 Neigh | 0.019516 | 0.019516 | 0.019516 | 0.0 | 0.20 Comm | 0.22666 | 0.22666 | 0.22666 | 0.0 | 2.28 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0021038 | 0.0021038 | 0.0021038 | 0.0 | 0.02 Other | | 0.5884 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24863 ave 24863 max 24863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24863 Ave neighs/atom = 214.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28086 -3.2120303 -3.2120303 -4.3185406 0.70394942 -0.17350663 -13.486065 -3.2120303 0 28100 -3.2121026 -3.2121026 0.0095480876 0.065024043 -0.097781589 0.061401809 -3.2121026 0 28200 -3.2121181 -3.2121181 0.56069155 0.64174799 0.82656385 0.21376281 -3.2121181 0 28300 -3.2121186 -3.2121186 0.0013820379 0.019102304 0.010194421 -0.025150612 -3.2121186 0 28400 -3.2121186 -3.2121186 -0.044311284 -0.020623631 -0.0220262 -0.090284021 -3.2121186 0 28500 -3.2121186 -3.2121186 0.0011455374 -0.0004753869 0.0021986124 0.0017133868 -3.2121186 0 28600 -3.2121186 -3.2121186 -0.00030501808 -0.0012032529 0.0024309031 -0.0021427045 -3.2121186 0 28700 -3.2121186 -3.2121186 -0.00029886537 -0.00051460344 -0.00027224947 -0.0001097432 -3.2121186 0 28786 -3.2121186 -3.2121186 0.00016555631 0.00023220732 -5.1058201e-05 0.0003155198 -3.2121186 0 Loop time of 7.5831 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 = -3.21203034673 -3.2121185952 -3.2121185952 Force two-norm initial, final = 0.0201094 6.0378e-07 Force max component initial, final = 0.019511 4.56469e-07 Final line search alpha, max atom move = 1 4.56469e-07 Iterations, force evaluations = 700 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.708 | 6.708 | 6.708 | 0.0 | 88.46 Neigh | 0.001564 | 0.001564 | 0.001564 | 0.0 | 0.02 Comm | 0.24311 | 0.24311 | 0.24311 | 0.0 | 3.21 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0015705 | 0.0015705 | 0.0015705 | 0.0 | 0.02 Other | | 0.6285 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24863 ave 24863 max 24863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24863 Ave neighs/atom = 214.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28786 -3.2135282 -3.2135282 -5.2509553 0.73536936 -0.19176777 -16.296468 -3.2135282 0 28800 -3.213638 -3.213638 -0.47169054 -1.1710152 0.17759625 -0.42165265 -3.213638 0 28900 -3.2136587 -3.2136587 0.01859388 -0.12138417 0.099262389 0.077903422 -3.2136587 0 29000 -3.2136588 -3.2136588 -0.00015741469 -0.00016961925 0.0011168854 -0.0014195102 -3.2136588 0 29100 -3.2136588 -3.2136588 -0.0025140523 -0.0021857668 -0.0025358869 -0.0028205032 -3.2136588 0 29166 -3.2136588 -3.2136588 8.7631498e-07 0.00019324425 -0.00013786902 -5.2746283e-05 -3.2136588 0 Loop time of 4.05056 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21352819343 -3.21365877381 -3.21365877381 Force two-norm initial, final = 0.0242943 4.31208e-07 Force max component initial, final = 0.0235681 2.79338e-07 Final line search alpha, max atom move = 0.5 1.39669e-07 Iterations, force evaluations = 380 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6238 | 3.6238 | 3.6238 | 0.0 | 89.46 Neigh | 0.017857 | 0.017857 | 0.017857 | 0.0 | 0.44 Comm | 0.051707 | 0.051707 | 0.051707 | 0.0 | 1.28 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.02 Other | | 0.3562 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24887 ave 24887 max 24887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24887 Ave neighs/atom = 214.543 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29166 -3.2153581 -3.2153581 -6.2001334 0.69881126 -0.16389934 -19.135312 -3.2153581 0 29200 -3.2155312 -3.2155312 0.15336181 -0.9698762 2.9810505 -1.5510889 -3.2155312 0 29300 -3.2155394 -3.2155394 0.0031742086 -0.012522534 0.016845854 0.0051993061 -3.2155394 0 29400 -3.2155394 -3.2155394 0.003822944 0.0073849521 0.0040585584 2.5321545e-05 -3.2155394 0 29500 -3.2155394 -3.2155394 5.7974987e-05 -8.6227764e-05 1.7400395e-05 0.00024275233 -3.2155394 0 29600 -3.2155394 -3.2155394 -1.4579725e-05 6.4052814e-06 -1.0517775e-05 -3.9626682e-05 -3.2155394 0 29700 -3.2155394 -3.2155394 -7.3094949e-06 -2.5112841e-05 -9.9974226e-06 1.3181779e-05 -3.2155394 0 29800 -3.2155394 -3.2155394 -2.485154e-06 4.267359e-06 1.9413229e-07 -1.1916953e-05 -3.2155394 0 29900 -3.2155394 -3.2155394 -3.3331283e-07 6.6398231e-06 -6.4804034e-06 -1.1593582e-06 -3.2155394 0 29907 -3.2155394 -3.2155394 2.4357444e-07 1.4409799e-06 1.9639717e-06 -2.6742282e-06 -3.2155394 0 Loop time of 8.03908 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21535813116 -3.21553943499 -3.21553943499 Force two-norm initial, final = 0.0285166 7.7746e-09 Force max component initial, final = 0.0276613 3.86572e-09 Final line search alpha, max atom move = 0.5 1.93286e-09 Iterations, force evaluations = 741 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2359 | 7.2359 | 7.2359 | 0.0 | 90.01 Neigh | 0.0063398 | 0.0063398 | 0.0063398 | 0.0 | 0.08 Comm | 0.15629 | 0.15629 | 0.15629 | 0.0 | 1.94 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.017963 | 0.017963 | 0.017963 | 0.0 | 0.22 Other | | 0.6223 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 29907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29907 -3.2175433 -3.2175433 -7.1241683 0.54842064 -0.092895758 -21.82803 -3.2175433 0 30000 -3.2177689 -3.2177689 0.92004852 -0.30383959 0.89767592 2.1663092 -3.2177689 0 30100 -3.217781 -3.217781 0.027067937 -0.16014879 -0.02267047 0.26402307 -3.217781 0 30200 -3.2177819 -3.2177819 -0.023015431 0.079575998 -0.062667112 -0.085955177 -3.2177819 0 30300 -3.2177821 -3.2177821 -0.022171223 -0.022746607 -0.025436631 -0.018330431 -3.2177821 0 30400 -3.2177821 -3.2177821 0.0072644218 0.0075139649 0.0092635701 0.0050157305 -3.2177821 0 30500 -3.2177821 -3.2177821 -0.0068696702 -0.0061022182 -0.0063066508 -0.0082001415 -3.2177821 0 30600 -3.2177821 -3.2177821 0.00010793978 7.8423758e-05 4.42944e-05 0.00020110118 -3.2177821 0 30613 -3.2177821 -3.2177821 -3.0855883e-08 -1.315072e-06 1.3236043e-06 -1.0110001e-07 -3.2177821 0 Loop time of 7.64525 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 = -3.21754334196 -3.2177821102 -3.2177821102 Force two-norm initial, final = 0.0325254 7.60127e-08 Force max component initial, final = 0.0315375 1.5717e-08 Final line search alpha, max atom move = 0.5 7.85851e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9013 | 6.9013 | 6.9013 | 0.0 | 90.27 Neigh | 0.019411 | 0.019411 | 0.019411 | 0.0 | 0.25 Comm | 0.17861 | 0.17861 | 0.17861 | 0.0 | 2.34 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.00161 | 0.00161 | 0.00161 | 0.0 | 0.02 Other | | 0.544 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 30613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30613 -3.2200932 -3.2200932 -7.9888792 0.24156009 0.060540191 -24.268738 -3.2200932 0 30700 -3.2203811 -3.2203811 0.52871623 0.71139072 0.090256341 0.78450163 -3.2203811 0 30800 -3.2203895 -3.2203895 0.23202691 -0.0060394742 0.72658434 -0.02446413 -3.2203895 0 30900 -3.2203908 -3.2203908 0.24744659 0.40678401 -0.024200174 0.35975593 -3.2203908 0 31000 -3.2203915 -3.2203915 -0.028707843 -0.03832493 -0.084705035 0.036906436 -3.2203915 0 31100 -3.2203915 -3.2203915 -0.026690711 -0.046100542 0.0070458792 -0.041017471 -3.2203915 0 31200 -3.2203915 -3.2203915 0.002044302 0.0077546211 -0.00087744885 -0.00074426618 -3.2203915 0 31300 -3.2203915 -3.2203915 0.001142694 0.0011985752 0.00014635128 0.0020831555 -3.2203915 0 31346 -3.2203915 -3.2203915 -4.8964255e-05 -1.535018e-05 -0.00010121895 -3.0323636e-05 -3.2203915 0 Loop time of 7.90658 on 1 procs for 733 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22009316461 -3.22039154148 -3.22039154148 Force two-norm initial, final = 0.036164 3.37739e-07 Force max component initial, final = 0.0350436 1.46078e-07 Final line search alpha, max atom move = 0.5 7.3039e-08 Iterations, force evaluations = 733 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0984 | 7.0984 | 7.0984 | 0.0 | 89.78 Neigh | 0.055026 | 0.055026 | 0.055026 | 0.0 | 0.70 Comm | 0.20419 | 0.20419 | 0.20419 | 0.0 | 2.58 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0016043 | 0.0016043 | 0.0016043 | 0.0 | 0.02 Other | | 0.547 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 31346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31346 -3.2229858 -3.2229858 -8.7092175 -0.27989392 0.34519594 -26.192955 -3.2229858 0 31400 -3.2233265 -3.2233265 -1.3737812 -3.7551531 -2.1525307 1.7863404 -3.2233265 0 31500 -3.2233336 -3.2233336 0.13775838 0.28109326 -0.27430205 0.40648394 -3.2233336 0 31600 -3.2233353 -3.2233353 0.12190459 -0.054372164 0.46761906 -0.047533135 -3.2233353 0 31700 -3.223336 -3.223336 0.015434548 0.019656659 0.014948827 0.011698158 -3.223336 0 31800 -3.2233366 -3.2233366 -0.044771301 -0.010840914 -0.099011973 -0.024461015 -3.2233366 0 31900 -3.2233366 -3.2233366 -0.00059045414 -0.0032481471 0.0015945505 -0.00011776575 -3.2233366 0 32000 -3.2233366 -3.2233366 -7.7872269e-05 -0.001098163 0.00067417271 0.00019037344 -3.2233366 0 32100 -3.2233366 -3.2233366 -0.00018148641 2.5932561e-05 -0.00012868448 -0.00044170732 -3.2233366 0 32200 -3.2233366 -3.2233366 -7.7522061e-05 -9.3856916e-05 -0.00012163398 -1.707529e-05 -3.2233366 0 32300 -3.2233366 -3.2233366 5.2562183e-05 3.6461882e-05 -1.4340992e-05 0.00013556566 -3.2233366 0 32400 -3.2233366 -3.2233366 -1.5312366e-07 7.2365662e-08 8.5784157e-07 -1.3895782e-06 -3.2233366 0 32404 -3.2233366 -3.2233366 9.023632e-09 4.0985711e-08 -1.3097817e-08 -8.1699787e-10 -3.2233366 0 Loop time of 11.4328 on 1 procs for 1058 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 = -3.22298584362 -3.22333658159 -3.22333658159 Force two-norm initial, final = 0.0390502 5.03227e-10 Force max component initial, final = 0.0377985 1.00209e-10 Final line search alpha, max atom move = 0.5 5.01045e-11 Iterations, force evaluations = 1058 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.404 | 10.404 | 10.404 | 0.0 | 91.00 Neigh | 0.0092826 | 0.0092826 | 0.0092826 | 0.0 | 0.08 Comm | 0.23743 | 0.23743 | 0.23743 | 0.0 | 2.08 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.00 Modify | 0.002358 | 0.002358 | 0.002358 | 0.0 | 0.02 Other | | 0.7789 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24911 ave 24911 max 24911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24911 Ave neighs/atom = 214.75 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 : 32404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32404 -3.2261423 -3.2261423 -9.1459641 -1.0764283 0.82812005 -27.189584 -3.2261423 0 32500 -3.2265148 -3.2265148 -0.066415688 -0.65303355 1.0243601 -0.57057366 -3.2265148 0 32600 -3.2265187 -3.2265187 -0.32283592 -0.19426664 -0.029032315 -0.7452088 -3.2265187 0 32700 -3.2265208 -3.2265208 0.08343509 0.036708705 0.29987014 -0.086273579 -3.2265208 0 32800 -3.2265225 -3.2265225 -0.11842327 -0.21113709 -0.17049168 0.026358959 -3.2265225 0 32900 -3.2265227 -3.2265227 -0.019965293 -0.052249373 -0.046497888 0.038851383 -3.2265227 0 33000 -3.2265227 -3.2265227 -0.0010749646 -0.0019559141 -0.0033103035 0.0020413236 -3.2265227 0 33100 -3.2265227 -3.2265227 -0.00014395987 -0.00072607962 -0.00085450561 0.0011487056 -3.2265227 0 33139 -3.2265227 -3.2265227 1.4380286e-07 2.9248352e-06 -5.3794085e-06 2.8859819e-06 -3.2265227 0 Loop time of 8.00999 on 1 procs for 735 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22614234585 -3.22652272844 -3.22652272844 Force two-norm initial, final = 0.040598 1.33475e-08 Force max component initial, final = 0.0392112 7.75325e-09 Final line search alpha, max atom move = 0.5 3.87662e-09 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1656 | 7.1656 | 7.1656 | 0.0 | 89.46 Neigh | 0.12484 | 0.12484 | 0.12484 | 0.0 | 1.56 Comm | 0.15253 | 0.15253 | 0.15253 | 0.0 | 1.90 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.02 Other | | 0.5651 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24943 ave 24943 max 24943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24943 Ave neighs/atom = 215.026 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 : 33139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33139 -3.2293942 -3.2293942 -9.1060267 -2.18606 1.57038 -26.7024 -3.2293942 0 33200 -3.2297452 -3.2297452 -2.5631898 -2.4636606 -3.1366539 -2.089255 -3.2297452 0 33300 -3.22976 -3.22976 0.54361785 0.15697712 0.19492312 1.2789533 -3.22976 0 33400 -3.2297616 -3.2297616 -0.083007869 -0.11835132 -0.040391392 -0.090280894 -3.2297616 0 33500 -3.2297616 -3.2297616 -0.16127177 -0.22770718 -0.18149919 -0.074608924 -3.2297616 0 33600 -3.2297617 -3.2297617 -0.021674507 -0.011783649 -0.014842814 -0.038397059 -3.2297617 0 33700 -3.2297617 -3.2297617 -8.5004477e-07 8.4762451e-05 8.8895341e-05 -0.00017620793 -3.2297617 0 33717 -3.2297617 -3.2297617 -3.9234037e-05 -3.2531317e-05 -3.7417773e-05 -4.7753021e-05 -3.2297617 0 Loop time of 6.33181 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22939417334 -3.22976173182 -3.22976173182 Force two-norm initial, final = 0.0400363 9.93262e-08 Force max component initial, final = 0.0384837 6.88294e-08 Final line search alpha, max atom move = 1 6.88294e-08 Iterations, force evaluations = 578 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6473 | 5.6473 | 5.6473 | 0.0 | 89.19 Neigh | 0.12664 | 0.12664 | 0.12664 | 0.0 | 2.00 Comm | 0.1854 | 0.1854 | 0.1854 | 0.0 | 2.93 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.02 Other | | 0.371 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24965 ave 24965 max 24965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24965 Ave neighs/atom = 215.216 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33717 -3.2324601 -3.2324601 -8.356634 -3.5729394 2.6684 -24.165363 -3.2324601 0 33800 -3.2327541 -3.2327541 0.040092316 0.2017134 -0.22729225 0.1458558 -3.2327541 0 33900 -3.2327571 -3.2327571 0.095108255 0.16830817 -0.011873245 0.12888984 -3.2327571 0 34000 -3.2327585 -3.2327585 -0.0094570912 -0.076122795 0.064562555 -0.016811033 -3.2327585 0 34100 -3.2327589 -3.2327589 -0.020258287 -0.040600662 -0.033982969 0.01380877 -3.2327589 0 34200 -3.2327589 -3.2327589 -0.00099528602 -0.0035792511 -0.024634255 0.025227648 -3.2327589 0 34300 -3.2327589 -3.2327589 0.0072339665 0.0064199806 -0.0036075442 0.018889463 -3.2327589 0 34400 -3.2327589 -3.2327589 0.00066758315 0.00052228656 0.00063160614 0.00084885674 -3.2327589 0 34423 -3.2327589 -3.2327589 -1.5204979e-07 6.2103793e-06 -4.6304108e-06 -2.0361179e-06 -3.2327589 0 Loop time of 7.66986 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 = -3.2324600946 -3.23275894493 -3.23275894493 Force two-norm initial, final = 0.0366492 1.48829e-07 Force max component initial, final = 0.0348065 2.94987e-08 Final line search alpha, max atom move = 0.5 1.47493e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9266 | 6.9266 | 6.9266 | 0.0 | 90.31 Neigh | 0.063725 | 0.063725 | 0.063725 | 0.0 | 0.83 Comm | 0.17077 | 0.17077 | 0.17077 | 0.0 | 2.23 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.017788 | 0.017788 | 0.017788 | 0.0 | 0.23 Other | | 0.4907 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24965 ave 24965 max 24965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24965 Ave neighs/atom = 215.216 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34423 -3.2349695 -3.2349695 -6.7058853 -5.0749262 4.0494693 -19.092199 -3.2349695 0 34500 -3.2351471 -3.2351471 -0.1281654 -0.35407797 -1.6258882 1.59547 -3.2351471 0 34600 -3.2351539 -3.2351539 -0.02098759 -0.061387 0.13897395 -0.14054972 -3.2351539 0 34700 -3.2351543 -3.2351543 0.069741177 0.054635579 0.065518453 0.0890695 -3.2351543 0 34800 -3.2351543 -3.2351543 -0.0029978715 -0.010825689 -0.010305234 0.012137309 -3.2351543 0 34900 -3.2351543 -3.2351543 -0.0010859685 -0.00010185378 -0.0038454894 0.00068943773 -3.2351543 0 35000 -3.2351543 -3.2351543 3.7857144e-05 -0.00023667354 -7.9753948e-05 0.00042999892 -3.2351543 0 35100 -3.2351543 -3.2351543 1.1048494e-07 -4.3545752e-07 2.5306003e-07 5.138523e-07 -3.2351543 0 35200 -3.2351543 -3.2351543 -4.2842869e-07 -2.8174858e-07 -8.1481864e-07 -1.8871883e-07 -3.2351543 0 35300 -3.2351543 -3.2351543 1.6310577e-07 9.2465244e-08 2.6143682e-07 1.3541524e-07 -3.2351543 0 35305 -3.2351543 -3.2351543 -1.3136694e-07 -8.3672533e-08 -1.4566364e-07 -1.6476466e-07 -3.2351543 0 Loop time of 9.62658 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23496950675 -3.23515432363 -3.23515432363 Force two-norm initial, final = 0.030021 3.48304e-10 Force max component initial, final = 0.0274854 2.37228e-10 Final line search alpha, max atom move = 1 2.37228e-10 Iterations, force evaluations = 882 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7807 | 8.7807 | 8.7807 | 0.0 | 91.21 Neigh | 0.0062251 | 0.0062251 | 0.0062251 | 0.0 | 0.06 Comm | 0.2574 | 0.2574 | 0.2574 | 0.0 | 2.67 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0020835 | 0.0020835 | 0.0020835 | 0.0 | 0.02 Other | | 0.5798 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 35305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35305 -3.236571 -3.236571 -4.2504266 -6.3989462 5.5588078 -11.911141 -3.236571 0 35400 -3.2366425 -3.2366425 -0.048104444 -0.20014277 0.033629666 0.022199771 -3.2366425 0 35500 -3.2366426 -3.2366426 -0.00041483627 0.0037919879 -0.011251048 0.0062145515 -3.2366426 0 35600 -3.2366426 -3.2366426 0.02572247 0.016222385 0.033279227 0.027665799 -3.2366426 0 35700 -3.2366426 -3.2366426 8.4668171e-05 0.00025910819 -0.00021172836 0.00020662469 -3.2366426 0 35800 -3.2366426 -3.2366426 6.1087958e-06 -1.6578038e-07 1.095929e-05 7.5328774e-06 -3.2366426 0 35900 -3.2366426 -3.2366426 8.634898e-07 7.8154084e-07 4.0474662e-07 1.404182e-06 -3.2366426 0 35942 -3.2366426 -3.2366426 1.2602618e-07 4.0589499e-07 1.1171033e-07 -1.3952677e-07 -3.2366426 0 Loop time of 7.01534 on 1 procs for 637 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 = -3.23657101229 -3.23664259009 -3.23664259009 Force two-norm initial, final = 0.0215853 6.45402e-10 Force max component initial, final = 0.0171411 5.84078e-10 Final line search alpha, max atom move = 1 5.84078e-10 Iterations, force evaluations = 637 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2149 | 6.2149 | 6.2149 | 0.0 | 88.59 Neigh | 0.037363 | 0.037363 | 0.037363 | 0.0 | 0.53 Comm | 0.26983 | 0.26983 | 0.26983 | 0.0 | 3.85 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0016851 | 0.0016851 | 0.0016851 | 0.0 | 0.02 Other | | 0.4913 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 35942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35942 -3.2371038 -3.2371038 -1.3688315 -7.1456111 6.8441376 -3.8050209 -3.2371038 0 36000 -3.2371132 -3.2371132 0.15159278 0.1737938 0.3630274 -0.082042877 -3.2371132 0 36100 -3.2371134 -3.2371134 -0.04159477 -0.035894662 -0.057006431 -0.031883216 -3.2371134 0 36200 -3.2371134 -3.2371134 0.041521318 0.04479103 0.030656545 0.049116379 -3.2371134 0 36300 -3.2371134 -3.2371134 0.00068166112 0.00041532913 -3.7178865e-05 0.0016668331 -3.2371134 0 36400 -3.2371134 -3.2371134 0.00032611919 0.00028877386 0.00023296009 0.00045662363 -3.2371134 0 36500 -3.2371134 -3.2371134 -7.194573e-05 -7.9861981e-05 -0.00010029566 -3.567955e-05 -3.2371134 0 36600 -3.2371134 -3.2371134 3.7487356e-07 1.4515876e-06 1.2605063e-06 -1.5874732e-06 -3.2371134 0 36628 -3.2371134 -3.2371134 -1.7733571e-06 -3.6088597e-06 -3.0498664e-06 1.3386549e-06 -3.2371134 0 Loop time of 7.50039 on 1 procs for 686 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 = -3.23710380343 -3.23711340908 -3.23711340908 Force two-norm initial, final = 0.0153314 7.31348e-09 Force max component initial, final = 0.0102808 5.19324e-09 Final line search alpha, max atom move = 1 5.19324e-09 Iterations, force evaluations = 686 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.617 | 6.617 | 6.617 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2994 | 0.2994 | 0.2994 | 0.0 | 3.99 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.017994 | 0.017994 | 0.017994 | 0.0 | 0.24 Other | | 0.5657 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36628 -3.2369619 -3.2369619 0.45084588 0.08028615 0.029264458 1.242987 -3.2369619 0 36700 -3.2369626 -3.2369626 0.0026166704 -0.077203248 -0.015795803 0.10084906 -3.2369626 0 36800 -3.2369627 -3.2369627 -0.0261085 -0.029741094 -0.024537287 -0.024047119 -3.2369627 0 36900 -3.2369627 -3.2369627 0.00083823261 0.006243515 0.001793379 -0.0055221962 -3.2369627 0 37000 -3.2369627 -3.2369627 -0.00049522216 -0.0010528715 -0.00076558841 0.00033279346 -3.2369627 0 37100 -3.2369627 -3.2369627 0.00016190478 0.00018403524 0.00028310848 1.8570609e-05 -3.2369627 0 37200 -3.2369627 -3.2369627 -3.9049563e-05 -5.3481539e-05 -3.9705839e-05 -2.396131e-05 -3.2369627 0 37300 -3.2369627 -3.2369627 7.353115e-06 8.4820443e-06 8.4926534e-06 5.0846471e-06 -3.2369627 0 37339 -3.2369627 -3.2369627 3.9607002e-08 -9.1753828e-08 1.4884606e-08 1.9569023e-07 -3.2369627 0 Loop time of 7.78669 on 1 procs for 711 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 = -3.23696194175 -3.23696266789 -3.23696266789 Force two-norm initial, final = 0.0018635 2.95144e-09 Force max component initial, final = 0.00178824 7.15112e-10 Final line search alpha, max atom move = 0.5 3.57556e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0645 | 7.0645 | 7.0645 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13408 | 0.13408 | 0.13408 | 0.0 | 1.72 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.022081 | 0.022081 | 0.022081 | 0.0 | 0.28 Other | | 0.5657 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37339 -3.2365056 -3.2365056 1.3641936 -7.1132396 7.447062 3.7587584 -3.2365056 0 37400 -3.2365147 -3.2365147 -0.10752483 0.013480281 0.11979162 -0.45584641 -3.2365147 0 37500 -3.2365149 -3.2365149 -0.00090920445 -0.0016629334 0.0018844886 -0.0029491686 -3.2365149 0 37600 -3.2365149 -3.2365149 0.00027287462 0.00019603668 0.00047554557 0.00014704162 -3.2365149 0 37700 -3.2365149 -3.2365149 1.0272187e-06 -1.5565903e-06 6.2765022e-06 -1.6382558e-06 -3.2365149 0 37800 -3.2365149 -3.2365149 -5.6192813e-06 -2.5087081e-05 1.15764e-05 -3.3471628e-06 -3.2365149 0 37863 -3.2365149 -3.2365149 -8.8670111e-08 -3.836592e-07 -4.982173e-07 6.1586618e-07 -3.2365149 0 Loop time of 5.73435 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23650558254 -3.23651485497 -3.23651485497 Force two-norm initial, final = 0.0158473 1.27018e-09 Force max component initial, final = 0.0107141 8.86021e-10 Final line search alpha, max atom move = 1 8.86021e-10 Iterations, force evaluations = 524 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.364 | 5.364 | 5.364 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091685 | 0.091685 | 0.091685 | 0.0 | 1.60 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.02 Other | | 0.2772 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37863 -3.2354512 -3.2354512 3.2190429 -6.5244193 7.4008074 8.7807406 -3.2354512 0 37900 -3.2354849 -3.2354849 0.36534317 1.2156593 -0.52655087 0.40692109 -3.2354849 0 38000 -3.235488 -3.235488 -0.015123969 -0.082676528 0.020004481 0.017300141 -3.235488 0 38100 -3.235488 -3.235488 -0.0076701795 -0.011228938 0.00093386 -0.012715461 -3.235488 0 38200 -3.235488 -3.235488 -0.0041837393 0.00052339868 -0.0043107659 -0.0087638507 -3.235488 0 38300 -3.235488 -3.235488 -0.001184853 -0.00029570721 0.00091285077 -0.0041717026 -3.235488 0 38400 -3.235488 -3.235488 -0.00017291048 -0.00010022164 0.00012999458 -0.00054850438 -3.235488 0 38500 -3.235488 -3.235488 -7.2894428e-05 9.5413061e-05 -0.00011600559 -0.00019809075 -3.235488 0 38600 -3.235488 -3.235488 -0.0001361186 -2.8287221e-05 -0.00025731273 -0.00012275585 -3.235488 0 38700 -3.235488 -3.235488 -3.8494683e-06 5.4506847e-08 -7.5283636e-06 -4.0745481e-06 -3.235488 0 38800 -3.235488 -3.235488 5.7635244e-09 -1.0193634e-08 2.4720306e-08 2.7639015e-09 -3.235488 0 38838 -3.235488 -3.235488 7.2303557e-11 1.1192549e-10 3.4686111e-11 7.0299072e-11 -3.235488 0 Loop time of 10.7519 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23545122761 -3.23548804508 -3.23548804508 Force two-norm initial, final = 0.0193383 2.51244e-13 Force max component initial, final = 0.0126336 1.61103e-13 Final line search alpha, max atom move = 1 1.61103e-13 Iterations, force evaluations = 975 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6947 | 9.6947 | 9.6947 | 0.0 | 90.17 Neigh | 0.03966 | 0.03966 | 0.03966 | 0.0 | 0.37 Comm | 0.20099 | 0.20099 | 0.20099 | 0.0 | 1.87 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0023701 | 0.0023701 | 0.0023701 | 0.0 | 0.02 Other | | 0.8138 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38838 -3.2341404 -3.2341404 4.1376763 -5.5932167 6.7513554 11.25489 -3.2341404 0 38900 -3.2341941 -3.2341941 -0.61402359 -1.1558698 -0.39656971 -0.2896313 -3.2341941 0 39000 -3.2341975 -3.2341975 -0.22599098 0.073977503 -0.39255734 -0.3593931 -3.2341975 0 39100 -3.2341976 -3.2341976 -0.0017257274 -0.028441535 -0.026428184 0.049692537 -3.2341976 0 39200 -3.2341977 -3.2341977 0.0042945613 0.0064670861 0.0017200332 0.0046965647 -3.2341977 0 39300 -3.2341977 -3.2341977 -0.00020465523 -0.0043269497 0.00046282286 0.0032501611 -3.2341977 0 39400 -3.2341977 -3.2341977 0.00035967717 0.00032477365 0.00029405262 0.00046020523 -3.2341977 0 39500 -3.2341977 -3.2341977 -3.4178216e-05 3.5850045e-05 2.7708926e-05 -0.00016609362 -3.2341977 0 39544 -3.2341977 -3.2341977 -7.6683464e-08 1.530534e-08 -1.3013566e-07 -1.1522007e-07 -3.2341977 0 Loop time of 7.77486 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 = -3.23414042442 -3.23419765297 -3.23419765297 Force two-norm initial, final = 0.0210307 1.43808e-08 Force max component initial, final = 0.0161959 3.09113e-09 Final line search alpha, max atom move = 0.5 1.54556e-09 Iterations, force evaluations = 706 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0477 | 7.0477 | 7.0477 | 0.0 | 90.65 Neigh | 0.021043 | 0.021043 | 0.021043 | 0.0 | 0.27 Comm | 0.17111 | 0.17111 | 0.17111 | 0.0 | 2.20 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0017242 | 0.0017242 | 0.0017242 | 0.0 | 0.02 Other | | 0.533 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 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 : 39544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39544 -3.2328377 -3.2328377 4.2263043 -4.4949915 5.7177262 11.456178 -3.2328377 0 39600 -3.2328948 -3.2328948 -0.13413628 -0.19603621 -0.16384256 -0.042530062 -3.2328948 0 39700 -3.2328962 -3.2328962 0.034905908 -0.039288297 0.20336532 -0.059359297 -3.2328962 0 39800 -3.2328962 -3.2328962 0.017737405 0.019558918 0.022770545 0.010882751 -3.2328962 0 39900 -3.2328962 -3.2328962 -0.0048883203 -0.0034779164 -0.0045980519 -0.0065889926 -3.2328962 0 39944 -3.2328962 -3.2328962 1.361482e-05 5.9052023e-05 -5.8316519e-05 4.0108956e-05 -3.2328962 0 Loop time of 4.38249 on 1 procs for 400 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 = -3.23283770063 -3.23289623756 -3.23289623756 Force two-norm initial, final = 0.0200725 3.8328e-07 Force max component initial, final = 0.0164889 8.50239e-08 Final line search alpha, max atom move = 0.5 4.25119e-08 Iterations, force evaluations = 400 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0207 | 4.0207 | 4.0207 | 0.0 | 91.74 Neigh | 0.019539 | 0.019539 | 0.019539 | 0.0 | 0.45 Comm | 0.086118 | 0.086118 | 0.086118 | 0.0 | 1.97 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.02 Other | | 0.255 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39944 -3.2317082 -3.2317082 3.7523059 -3.3901219 4.5039269 10.143113 -3.2317082 0 40000 -3.231752 -3.231752 0.14029205 0.29188004 0.013382947 0.11561316 -3.231752 0 40100 -3.2317539 -3.2317539 0.033741383 0.055200442 -0.021120217 0.067143925 -3.2317539 0 40200 -3.2317539 -3.2317539 0.0097540329 0.0015433372 0.03933363 -0.011614869 -3.2317539 0 40300 -3.2317539 -3.2317539 -0.0010614366 0.0041822247 -0.0024465994 -0.0049199352 -3.2317539 0 40400 -3.2317539 -3.2317539 0.00053451662 -0.00098688306 0.00067580326 0.0019146296 -3.2317539 0 40500 -3.2317539 -3.2317539 -0.00018637283 -0.00042059632 0.00026314823 -0.0004016704 -3.2317539 0 40524 -3.2317539 -3.2317539 2.6978792e-05 0.00012965886 -0.00031853239 0.00026980991 -3.2317539 0 Loop time of 6.35086 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 = -3.23170822876 -3.23175394415 -3.23175394415 Force two-norm initial, final = 0.0171952 6.6818e-07 Force max component initial, final = 0.0146021 4.58625e-07 Final line search alpha, max atom move = 1 4.58625e-07 Iterations, force evaluations = 580 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7509 | 5.7509 | 5.7509 | 0.0 | 90.55 Neigh | 0.021106 | 0.021106 | 0.021106 | 0.0 | 0.33 Comm | 0.18102 | 0.18102 | 0.18102 | 0.0 | 2.85 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.02 Other | | 0.3962 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 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 : 40524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40524 -3.2308449 -3.2308449 2.9071743 -2.3661747 3.2376675 7.8500302 -3.2308449 0 40600 -3.2308723 -3.2308723 -0.16274737 -0.82893583 0.080060416 0.26063329 -3.2308723 0 40700 -3.2308724 -3.2308724 -0.01513401 0.036641162 -0.087041612 0.0049984194 -3.2308724 0 40800 -3.2308724 -3.2308724 -6.8580235e-06 9.6440963e-05 -0.00011856679 1.5517599e-06 -3.2308724 0 40880 -3.2308724 -3.2308724 -4.3137713e-08 -1.7200496e-07 2.3192765e-07 -1.8933583e-07 -3.2308724 0 Loop time of 3.93614 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 = -3.23084490057 -3.23087240951 -3.23087240951 Force two-norm initial, final = 0.0130748 1.32557e-08 Force max component initial, final = 0.0113031 2.82797e-09 Final line search alpha, max atom move = 0.5 1.41398e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5255 | 3.5255 | 3.5255 | 0.0 | 89.57 Neigh | 0.019433 | 0.019433 | 0.019433 | 0.0 | 0.49 Comm | 0.08397 | 0.08397 | 0.08397 | 0.0 | 2.13 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.02 Other | | 0.3062 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40880 -3.2302952 -3.2302952 1.8752379 -1.3991482 1.9869015 5.0379603 -3.2302952 0 40900 -3.2303053 -3.2303053 0.051985607 0.95545695 -0.12694183 -0.6725583 -3.2303053 0 41000 -3.2303066 -3.2303066 0.0041451315 0.0082297765 0.003296993 0.00090862506 -3.2303066 0 41100 -3.2303066 -3.2303066 0.00061173141 -0.00016561092 0.0032050213 -0.0012042161 -3.2303066 0 41200 -3.2303066 -3.2303066 4.1236194e-06 2.9711725e-05 1.9463326e-05 -3.6804193e-05 -3.2303066 0 41236 -3.2303066 -3.2303066 -7.8627188e-09 -5.7027522e-08 6.4160382e-08 -3.0721017e-08 -3.2303066 0 Loop time of 3.91657 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 = -3.23029516485 -3.23030660913 -3.23030660913 Force two-norm initial, final = 0.00830149 4.70546e-09 Force max component initial, final = 0.0072552 9.64365e-10 Final line search alpha, max atom move = 0.5 4.82182e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5851 | 3.5851 | 3.5851 | 0.0 | 91.54 Neigh | 0.017864 | 0.017864 | 0.017864 | 0.0 | 0.46 Comm | 0.099962 | 0.099962 | 0.099962 | 0.0 | 2.55 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.033511 | 0.033511 | 0.033511 | 0.0 | 0.86 Other | | 0.18 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41236 -3.2300809 -3.2300809 0.74969923 -0.53053307 0.77686469 2.0027661 -3.2300809 0 41300 -3.2300827 -3.2300827 0.052222981 0.042985158 0.086096171 0.027587614 -3.2300827 0 41400 -3.2300827 -3.2300827 -0.0063880856 -0.0063420211 -0.0098141145 -0.0030081212 -3.2300827 0 41500 -3.2300827 -3.2300827 -0.0012661433 -0.0028924346 3.1249314e-05 -0.00093724446 -3.2300827 0 41600 -3.2300827 -3.2300827 -0.0012334749 -0.00012123575 -0.0026871484 -0.00089204054 -3.2300827 0 41700 -3.2300827 -3.2300827 9.1316947e-06 -6.5133578e-05 6.500984e-05 2.7518822e-05 -3.2300827 0 41758 -3.2300827 -3.2300827 5.4450694e-07 -7.1501471e-08 1.0834072e-06 6.2161504e-07 -3.2300827 0 Loop time of 5.73291 on 1 procs for 522 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 = -3.2300809108 -3.23008273162 -3.23008273162 Force two-norm initial, final = 0.00328421 2.11418e-09 Force max component initial, final = 0.00288449 1.56044e-09 Final line search alpha, max atom move = 0.5 7.80219e-10 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2928 | 5.2928 | 5.2928 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059507 | 0.059507 | 0.059507 | 0.0 | 1.04 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0012336 | 0.0012336 | 0.0012336 | 0.0 | 0.02 Other | | 0.3791 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24972 ave 24972 max 24972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24972 Ave neighs/atom = 215.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41758 -3.2302088 -3.2302088 -0.40596325 0.30172432 -0.40344844 -1.1161656 -3.2302088 0 41800 -3.2302094 -3.2302094 0.073477875 0.012954083 0.043327125 0.16415242 -3.2302094 0 41900 -3.2302094 -3.2302094 0.0032466881 0.003693184 0.003939281 0.0021075994 -3.2302094 0 42000 -3.2302094 -3.2302094 -0.00022570414 6.3943138e-05 4.7817165e-05 -0.00078887272 -3.2302094 0 42100 -3.2302094 -3.2302094 -2.0431449e-05 -2.1472839e-05 -2.0453431e-05 -1.9368077e-05 -3.2302094 0 42111 -3.2302094 -3.2302094 -2.949851e-07 -5.6123809e-07 -8.1514202e-07 4.9142481e-07 -3.2302094 0 Loop time of 3.87009 on 1 procs for 353 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 = -3.2302088156 -3.23020937067 -3.23020937067 Force two-norm initial, final = 0.00181557 5.45272e-09 Force max component initial, final = 0.00160763 1.17404e-09 Final line search alpha, max atom move = 0.5 5.87018e-10 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4768 | 3.4768 | 3.4768 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083306 | 0.083306 | 0.083306 | 0.0 | 2.15 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.02 Other | | 0.309 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24957 ave 24957 max 24957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24957 Ave neighs/atom = 215.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42111 -3.2306742 -3.2306742 -1.512447 1.1129256 -1.5538023 -4.0964643 -3.2306742 0 42200 -3.230682 -3.230682 -0.067373483 -0.064679957 -0.075276082 -0.062164412 -3.230682 0 42300 -3.230682 -3.230682 -0.0015829453 0.0025821302 0.0059511901 -0.013282156 -3.230682 0 42400 -3.230682 -3.230682 1.6360161e-05 1.4417949e-05 2.4304912e-05 1.035762e-05 -3.230682 0 42410 -3.230682 -3.230682 7.0798617e-06 1.299261e-05 2.8141412e-05 -1.9894438e-05 -3.230682 0 Loop time of 3.26076 on 1 procs for 299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23067421482 -3.23068197324 -3.23068197324 Force two-norm initial, final = 0.00670638 5.83257e-08 Force max component initial, final = 0.00590006 4.05285e-08 Final line search alpha, max atom move = 1 4.05285e-08 Iterations, force evaluations = 299 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8626 | 2.8626 | 2.8626 | 0.0 | 87.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13732 | 0.13732 | 0.13732 | 0.0 | 4.21 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.02 Other | | 0.26 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42410 -3.2314586 -3.2314586 -2.5099607 1.9601753 -2.6885374 -6.8015202 -3.2314586 0 42500 -3.2314801 -3.2314801 -0.070981993 -0.067108601 -0.00048911417 -0.14534826 -3.2314801 0 42600 -3.2314804 -3.2314804 -0.0044270886 -0.028048138 0.0023603327 0.012406539 -3.2314804 0 42700 -3.2314804 -3.2314804 0.022180083 0.029112707 0.02210399 0.015323552 -3.2314804 0 42800 -3.2314804 -3.2314804 -0.0040745834 -0.011085771 -0.012151622 0.011013643 -3.2314804 0 42900 -3.2314804 -3.2314804 -2.4594746e-06 -4.9929752e-06 4.5050034e-05 -4.7435483e-05 -3.2314804 0 42972 -3.2314804 -3.2314804 -8.1672687e-06 -1.2715837e-05 -1.0167729e-05 -1.6182401e-06 -3.2314804 0 Loop time of 6.16306 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23145860094 -3.23148039185 -3.23148039185 Force two-norm initial, final = 0.0112301 2.38368e-08 Force max component initial, final = 0.00979526 1.83093e-08 Final line search alpha, max atom move = 1 1.83093e-08 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4772 | 5.4772 | 5.4772 | 0.0 | 88.87 Neigh | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.03 Comm | 0.14304 | 0.14304 | 0.14304 | 0.0 | 2.32 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.02 Other | | 0.5397 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42972 -3.2325207 -3.2325207 -3.3291635 2.8495471 -3.8093 -9.0277377 -3.2325207 0 43000 -3.2325548 -3.2325548 0.29954298 -1.1463954 1.1650617 0.87996262 -3.2325548 0 43100 -3.2325591 -3.2325591 -0.10929885 -0.44679023 0.055819259 0.063074406 -3.2325591 0 43200 -3.2325597 -3.2325597 -0.067818735 -0.04349127 -0.088161527 -0.07180341 -3.2325597 0 43300 -3.2325597 -3.2325597 -0.0022522025 0.020532544 -0.011486742 -0.01580241 -3.2325597 0 43400 -3.2325597 -3.2325597 -0.035365767 -0.038225602 -0.040935338 -0.02693636 -3.2325597 0 43500 -3.2325597 -3.2325597 0.00033997067 0.00036265903 0.00032222728 0.00033502571 -3.2325597 0 43600 -3.2325597 -3.2325597 -0.00053973022 -0.00043542666 -0.00070562452 -0.00047813948 -3.2325597 0 43679 -3.2325597 -3.2325597 7.4478643e-07 2.701995e-06 -8.4613398e-07 3.7849829e-07 -3.2325597 0 Loop time of 7.78354 on 1 procs for 707 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 = -3.23252067421 -3.23255970822 -3.23255970822 Force two-norm initial, final = 0.0151244 4.22803e-08 Force max component initial, final = 0.0129995 1.09745e-08 Final line search alpha, max atom move = 0.5 5.48726e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9523 | 6.9523 | 6.9523 | 0.0 | 89.32 Neigh | 0.01957 | 0.01957 | 0.01957 | 0.0 | 0.25 Comm | 0.12215 | 0.12215 | 0.12215 | 0.0 | 1.57 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.017876 | 0.017876 | 0.017876 | 0.0 | 0.23 Other | | 0.6713 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43679 -3.2337811 -3.2337811 -3.8618825 3.7961585 -4.9000655 -10.48174 -3.2337811 0 43700 -3.2338264 -3.2338264 0.77297824 1.1499854 0.32533488 0.84361447 -3.2338264 0 43800 -3.2338328 -3.2338328 -0.25441875 -0.15662411 0.074436352 -0.6810685 -3.2338328 0 43900 -3.2338343 -3.2338343 8.0683198e-05 -0.045299455 0.19632247 -0.15078096 -3.2338343 0 44000 -3.2338345 -3.2338345 0.075738533 0.065100247 0.1034187 0.058696648 -3.2338345 0 44100 -3.2338346 -3.2338346 0.018622363 0.042395121 0.019653976 -0.0061820083 -3.2338346 0 44200 -3.2338346 -3.2338346 -0.028065946 -0.036096994 -0.010869731 -0.037231113 -3.2338346 0 44300 -3.2338346 -3.2338346 0.00043653989 -0.00024775802 3.6499134e-05 0.0015208785 -3.2338346 0 44400 -3.2338346 -3.2338346 6.0198998e-06 3.1959795e-06 7.5465348e-06 7.317185e-06 -3.2338346 0 44500 -3.2338346 -3.2338346 1.2819083e-07 2.5112784e-07 1.6160891e-08 1.1728376e-07 -3.2338346 0 44600 -3.2338346 -3.2338346 7.3448873e-10 -2.8970286e-10 1.6019202e-09 8.912488e-10 -3.2338346 0 44636 -3.2338346 -3.2338346 -1.2053665e-10 -1.1854216e-10 -9.9550848e-11 -1.4351693e-10 -3.2338346 0 Loop time of 10.45 on 1 procs for 957 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23378112082 -3.23383456021 -3.23383456021 Force two-norm initial, final = 0.0180239 3.06947e-13 Force max component initial, final = 0.0150905 2.06631e-13 Final line search alpha, max atom move = 1 2.06631e-13 Iterations, force evaluations = 957 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4831 | 9.4831 | 9.4831 | 0.0 | 90.75 Neigh | 0.0063808 | 0.0063808 | 0.0063808 | 0.0 | 0.06 Comm | 0.24434 | 0.24434 | 0.24434 | 0.0 | 2.34 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.018344 | 0.018344 | 0.018344 | 0.0 | 0.18 Other | | 0.6974 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 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 : 44636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44636 -3.2351004 -3.2351004 -3.9315799 4.8179548 -5.9007896 -10.711905 -3.2351004 0 44700 -3.235154 -3.235154 -0.039341503 -1.3910256 0.74205293 0.53094813 -3.235154 0 44800 -3.2351568 -3.2351568 0.043524445 0.092785903 0.40070429 -0.36291686 -3.2351568 0 44900 -3.2351571 -3.2351571 0.052602567 0.10296389 0.041022844 0.013820968 -3.2351571 0 45000 -3.2351571 -3.2351571 -0.038400571 0.0058650169 -0.087408192 -0.033658538 -3.2351571 0 45100 -3.2351571 -3.2351571 -0.00049591625 -0.00055921367 6.3747225e-05 -0.0009922823 -3.2351571 0 45200 -3.2351571 -3.2351571 -6.0656431e-05 2.6301049e-05 -5.5866746e-05 -0.0001524036 -3.2351571 0 45299 -3.2351571 -3.2351571 8.8826657e-07 3.3636492e-06 -3.2806163e-07 -3.7078791e-07 -3.2351571 0 Loop time of 7.28905 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23510042681 -3.23515713823 -3.23515713823 Force two-norm initial, final = 0.0194042 4.90385e-09 Force max component initial, final = 0.0154186 4.83969e-09 Final line search alpha, max atom move = 1 4.83969e-09 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6033 | 6.6033 | 6.6033 | 0.0 | 90.59 Neigh | 0.022624 | 0.022624 | 0.022624 | 0.0 | 0.31 Comm | 0.24599 | 0.24599 | 0.24599 | 0.0 | 3.37 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.033965 | 0.033965 | 0.033965 | 0.0 | 0.47 Other | | 0.383 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 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 : 45299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45299 -3.2362554 -3.2362554 -3.3542235 5.8268026 -6.7141659 -9.1753074 -3.2362554 0 45300 -3.2362589 -3.2362589 2.3297052 4.3580519 0.81663768 1.8144259 -3.2362589 0 45400 -3.2362973 -3.2362973 -0.24332179 -0.15612943 -0.30065485 -0.27318107 -3.2362973 0 45500 -3.236298 -3.236298 0.10174506 0.037120727 0.14234019 0.12577426 -3.236298 0 45600 -3.236298 -3.236298 -0.045171484 -0.010158153 -0.056515857 -0.068840444 -3.236298 0 45700 -3.236298 -3.236298 0.018014048 -0.0044587812 0.044191958 0.014308965 -3.236298 0 45800 -3.2362981 -3.2362981 0.00029556661 -0.0002822836 0.00090969942 0.00025928403 -3.2362981 0 45900 -3.2362981 -3.2362981 8.7088867e-06 1.2609649e-05 3.181822e-06 1.0335189e-05 -3.2362981 0 45975 -3.2362981 -3.2362981 -1.0589604e-06 -1.9050768e-06 -2.7229376e-07 -9.9951055e-07 -3.2362981 0 Loop time of 7.38875 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 = -3.23625540274 -3.23629805094 -3.23629805094 Force two-norm initial, final = 0.0187572 3.3329e-09 Force max component initial, final = 0.0132041 2.74044e-09 Final line search alpha, max atom move = 1 2.74044e-09 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8272 | 6.8272 | 6.8272 | 0.0 | 92.40 Neigh | 0.0031862 | 0.0031862 | 0.0031862 | 0.0 | 0.04 Comm | 0.1321 | 0.1321 | 0.1321 | 0.0 | 1.79 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0014477 | 0.0014477 | 0.0014477 | 0.0 | 0.02 Other | | 0.4246 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45975 -3.236938 -3.236938 -1.9209985 6.7070557 -7.1781113 -5.29194 -3.236938 0 46000 -3.236953 -3.236953 0.028097948 -0.068592321 -0.29330448 0.44619065 -3.236953 0 46100 -3.2369538 -3.2369538 -0.14985153 -0.080244359 -0.31224994 -0.057060292 -3.2369538 0 46200 -3.236954 -3.236954 -0.034139678 -0.049731643 -0.0010146266 -0.051672763 -3.236954 0 46300 -3.236954 -3.236954 0.00081211331 0.0055949813 0.0098547371 -0.013013378 -3.236954 0 46400 -3.236954 -3.236954 0.010495636 0.023673512 0.015172983 -0.0073595867 -3.236954 0 46500 -3.236954 -3.236954 -0.00019267813 0.0006481494 -0.0003789079 -0.00084727589 -3.236954 0 46600 -3.236954 -3.236954 -2.7620336e-05 -2.3988819e-05 -3.2582035e-05 -2.6290154e-05 -3.236954 0 46700 -3.236954 -3.236954 1.0075336e-07 1.1850463e-07 1.6098923e-07 2.2766212e-08 -3.236954 0 46800 -3.236954 -3.236954 1.1075964e-08 1.1983537e-07 2.0918275e-07 -2.9579022e-07 -3.236954 0 46877 -3.236954 -3.236954 -2.0232977e-08 -2.6527075e-08 -4.3856055e-08 9.6841974e-09 -3.236954 0 Loop time of 9.89248 on 1 procs for 902 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23693795714 -3.23695397899 -3.23695397899 Force two-norm initial, final = 0.0161997 7.84971e-11 Force max component initial, final = 0.0103282 6.31111e-11 Final line search alpha, max atom move = 1 6.31111e-11 Iterations, force evaluations = 902 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9357 | 8.9357 | 8.9357 | 0.0 | 90.33 Neigh | 0.017869 | 0.017869 | 0.017869 | 0.0 | 0.18 Comm | 0.18039 | 0.18039 | 0.18039 | 0.0 | 1.82 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0020764 | 0.0020764 | 0.0020764 | 0.0 | 0.02 Other | | 0.7561 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25069 ave 25069 max 25069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25069 Ave neighs/atom = 216.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46877 -3.2368067 -3.2368067 0.44367951 7.2368987 -7.1147688 1.2089086 -3.2368067 0 46900 -3.2368101 -3.2368101 0.087574435 0.13237217 0.071727722 0.058623418 -3.2368101 0 47000 -3.2368102 -3.2368102 -0.0028525847 -0.0014497175 -0.0063789822 -0.0007290543 -3.2368102 0 47100 -3.2368102 -3.2368102 4.2141328e-06 -1.8536878e-05 5.4846214e-05 -2.3666938e-05 -3.2368102 0 47120 -3.2368102 -3.2368102 1.3700839e-05 4.6369636e-05 3.3962816e-05 -3.9229936e-05 -3.2368102 0 Loop time of 2.66321 on 1 procs for 243 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2368067374 -3.23681018748 -3.23681018748 Force two-norm initial, final = 0.0147123 1.00424e-07 Force max component initial, final = 0.0104118 6.66959e-08 Final line search alpha, max atom move = 1 6.66959e-08 Iterations, force evaluations = 243 485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4636 | 2.4636 | 2.4636 | 0.0 | 92.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044971 | 0.044971 | 0.044971 | 0.0 | 1.69 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.00 Modify | 0.016904 | 0.016904 | 0.016904 | 0.0 | 0.63 Other | | 0.1376 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47120 -3.2356209 -3.2356209 3.5173169 7.1563124 -6.4258669 9.8215053 -3.2356209 0 47200 -3.2356659 -3.2356659 0.14073753 0.071093664 0.099141324 0.2519776 -3.2356659 0 47300 -3.235666 -3.235666 -0.011974823 -0.068018794 -0.045480466 0.077574792 -3.235666 0 47400 -3.2356661 -3.2356661 -0.021975267 -0.051538736 -0.05969972 0.045312654 -3.2356661 0 47500 -3.2356662 -3.2356662 0.0058615791 -0.020789408 0.039378649 -0.0010045034 -3.2356662 0 47600 -3.2356662 -3.2356662 0.0012527929 0.018509328 0.016194163 -0.030945113 -3.2356662 0 47700 -3.2356662 -3.2356662 -0.0016167158 0.019526399 -0.017242873 -0.0071336735 -3.2356662 0 47800 -3.2356662 -3.2356662 0.0019357921 0.0029205086 -0.0035521967 0.0064390644 -3.2356662 0 47900 -3.2356662 -3.2356662 7.2370597e-05 9.0893141e-05 5.5023057e-05 7.1195591e-05 -3.2356662 0 47901 -3.2356662 -3.2356662 -5.6463501e-05 -6.81745e-05 -0.00014959242 4.8376415e-05 -3.2356662 0 Loop time of 8.54032 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23562092315 -3.23566624116 -3.23566624116 Force two-norm initial, final = 0.0201809 2.88893e-07 Force max component initial, final = 0.0141305 2.15315e-07 Final line search alpha, max atom move = 1 2.15315e-07 Iterations, force evaluations = 781 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.715 | 7.715 | 7.715 | 0.0 | 90.34 Neigh | 0.0015318 | 0.0015318 | 0.0015318 | 0.0 | 0.02 Comm | 0.16969 | 0.16969 | 0.16969 | 0.0 | 1.99 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0017307 | 0.0017307 | 0.0017307 | 0.0 | 0.02 Other | | 0.652 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47901 -3.2333949 -3.2333949 6.6945273 6.3053724 -5.2274053 19.005615 -3.2333949 0 48000 -3.2335499 -3.2335499 0.35928827 0.45508517 0.71475788 -0.091978231 -3.2335499 0 48100 -3.2335509 -3.2335509 -0.022807902 -0.0091076914 -0.044846754 -0.014469262 -3.2335509 0 48200 -3.2335509 -3.2335509 0.016968738 0.0034591706 0.028646061 0.018800982 -3.2335509 0 48300 -3.2335509 -3.2335509 -0.0079931287 0.0034837556 -0.0042744969 -0.023188645 -3.2335509 0 48400 -3.2335509 -3.2335509 -0.00033250564 -0.0023534549 0.00017255198 0.001183386 -3.2335509 0 48500 -3.2335509 -3.2335509 0.00031452709 0.00043003991 0.00025167378 0.00026186757 -3.2335509 0 48600 -3.2335509 -3.2335509 -1.1479228e-05 -1.3154828e-05 1.4486743e-05 -3.5769599e-05 -3.2335509 0 48605 -3.2335509 -3.2335509 1.52635e-06 2.4191357e-06 1.9805465e-06 1.7936795e-07 -3.2335509 0 Loop time of 7.69817 on 1 procs for 704 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 = -3.23339490145 -3.23355089518 -3.23355089518 Force two-norm initial, final = 0.0307673 1.29996e-08 Force max component initial, final = 0.0273486 3.48194e-09 Final line search alpha, max atom move = 0.5 1.74097e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0644 | 7.0644 | 7.0644 | 0.0 | 91.77 Neigh | 0.021023 | 0.021023 | 0.021023 | 0.0 | 0.27 Comm | 0.10508 | 0.10508 | 0.10508 | 0.0 | 1.36 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0015745 | 0.0015745 | 0.0015745 | 0.0 | 0.02 Other | | 0.5058 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 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 : 48605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48605 -3.2304248 -3.2304248 9.307063 4.878888 -3.7859018 26.828203 -3.2304248 0 48700 -3.2307137 -3.2307137 -0.10120757 0.226707 -0.17412844 -0.35620129 -3.2307137 0 48800 -3.2307174 -3.2307174 -0.070585441 -0.34023767 0.049525136 0.078956214 -3.2307174 0 48900 -3.2307191 -3.2307191 -0.031416262 0.15525358 -0.082625817 -0.16687654 -3.2307191 0 49000 -3.23072 -3.23072 0.06370228 0.13521699 0.060606228 -0.0047163741 -3.23072 0 49100 -3.2307201 -3.2307201 -0.0046313615 0.012349733 0.02108902 -0.047332838 -3.2307201 0 49200 -3.2307202 -3.2307202 -0.040656056 -0.065691582 0.007178645 -0.063455232 -3.2307202 0 49300 -3.2307202 -3.2307202 -0.0099995984 -0.011575915 -0.0033885933 -0.015034287 -3.2307202 0 49400 -3.2307202 -3.2307202 -0.00049621342 -0.00028516416 8.0998317e-05 -0.0012844744 -3.2307202 0 49434 -3.2307202 -3.2307202 0.00015269767 0.00063809965 -0.00042912648 0.00024911983 -3.2307202 0 Loop time of 9.13211 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23042480984 -3.23072019284 -3.23072019284 Force two-norm initial, final = 0.0410695 1.18357e-06 Force max component initial, final = 0.0386175 9.18966e-07 Final line search alpha, max atom move = 1 9.18966e-07 Iterations, force evaluations = 829 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2858 | 8.2858 | 8.2858 | 0.0 | 90.73 Neigh | 0.022613 | 0.022613 | 0.022613 | 0.0 | 0.25 Comm | 0.2097 | 0.2097 | 0.2097 | 0.0 | 2.30 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0018497 | 0.0018497 | 0.0018497 | 0.0 | 0.02 Other | | 0.6118 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 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 : 49434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49434 -3.2271325 -3.2271325 10.85091 3.2020062 -2.464907 31.815631 -3.2271325 0 49500 -3.2275251 -3.2275251 -0.54113742 -0.31944851 -0.90976162 -0.39420214 -3.2275251 0 49600 -3.2275324 -3.2275324 -0.16194862 -0.29537005 -0.10064675 -0.089829069 -3.2275324 0 49700 -3.227533 -3.227533 -0.043028298 -0.049800211 0.0120457 -0.091330382 -3.227533 0 49800 -3.2275332 -3.2275332 -0.0026115551 -0.0050456165 -0.0028043321 1.5283322e-05 -3.2275332 0 49900 -3.2275332 -3.2275332 0.0052058508 0.0025046502 0.0013179895 0.011794913 -3.2275332 0 50000 -3.2275332 -3.2275332 -0.0024724717 -0.0049470892 -0.0047585705 0.0022882446 -3.2275332 0 50100 -3.2275332 -3.2275332 -0.0028336167 -0.0023442071 -0.0024001265 -0.0037565165 -3.2275332 0 50171 -3.2275332 -3.2275332 -7.0452228e-05 -0.00016820718 4.7793058e-05 -9.094256e-05 -3.2275332 0 Loop time of 8.10795 on 1 procs for 737 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 = -3.22713250452 -3.22753317278 -3.22753317278 Force two-norm initial, final = 0.0478743 4.58718e-07 Force max component initial, final = 0.045818 2.424e-07 Final line search alpha, max atom move = 0.5 1.212e-07 Iterations, force evaluations = 737 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3243 | 7.3243 | 7.3243 | 0.0 | 90.33 Neigh | 0.053642 | 0.053642 | 0.053642 | 0.0 | 0.66 Comm | 0.2329 | 0.2329 | 0.2329 | 0.0 | 2.87 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0016236 | 0.0016236 | 0.0016236 | 0.0 | 0.02 Other | | 0.4952 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50171 -3.223874 -3.223874 11.320204 1.6735735 -1.4228031 33.709842 -3.223874 0 50200 -3.2242831 -3.2242831 -5.1996125 -4.7338117 -7.9119813 -2.9530444 -3.2242831 0 50300 -3.2243107 -3.2243107 0.071453587 0.29101229 -1.2076982 1.1310467 -3.2243107 0 50400 -3.2243134 -3.2243134 0.25714166 0.059874946 0.37830788 0.33324215 -3.2243134 0 50500 -3.2243137 -3.2243137 0.12641289 0.11015468 0.21322553 0.055858477 -3.2243137 0 50600 -3.2243138 -3.2243138 0.034519051 0.0295208 0.0047623126 0.06927404 -3.2243138 0 50700 -3.2243138 -3.2243138 0.0017901108 0.0023499644 0.0049238974 -0.0019035293 -3.2243138 0 50800 -3.2243138 -3.2243138 0.00025923245 0.00077971661 -0.00038364369 0.00038162443 -3.2243138 0 50877 -3.2243138 -3.2243138 2.0631778e-08 -1.418576e-06 1.1100437e-06 3.7042767e-07 -3.2243138 0 Loop time of 7.75714 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 = -3.22387397109 -3.22431376568 -3.22431376568 Force two-norm initial, final = 0.0504139 2.86902e-08 Force max component initial, final = 0.0485736 7.99036e-09 Final line search alpha, max atom move = 0.5 3.99518e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.862 | 6.862 | 6.862 | 0.0 | 88.46 Neigh | 0.041205 | 0.041205 | 0.041205 | 0.0 | 0.53 Comm | 0.29649 | 0.29649 | 0.29649 | 0.0 | 3.82 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0015755 | 0.0015755 | 0.0015755 | 0.0 | 0.02 Other | | 0.5556 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50877 -3.2208659 -3.2208659 10.953141 0.49366289 -0.7064444 33.072205 -3.2208659 0 50900 -3.2212427 -3.2212427 0.35565926 0.07142158 0.0012729741 0.99428322 -3.2212427 0 51000 -3.2212851 -3.2212851 0.025618415 0.019236725 0.041803454 0.015815065 -3.2212851 0 51100 -3.2212852 -3.2212852 -0.0032011344 -0.0095518468 -0.0041076052 0.0040560488 -3.2212852 0 51200 -3.2212852 -3.2212852 -0.0012332549 -0.0014335389 0.00013246796 -0.0023986939 -3.2212852 0 51300 -3.2212852 -3.2212852 0.00031801915 0.00026653918 0.00047036834 0.00021714993 -3.2212852 0 51400 -3.2212852 -3.2212852 2.6614544e-05 2.4662128e-05 3.6476225e-05 1.870528e-05 -3.2212852 0 51500 -3.2212852 -3.2212852 7.0942933e-06 9.325184e-06 6.2993604e-06 5.6583354e-06 -3.2212852 0 51581 -3.2212852 -3.2212852 -7.9305241e-08 4.200391e-07 -7.2322226e-07 6.5267428e-08 -3.2212852 0 Loop time of 7.66133 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 = -3.22086594143 -3.2212852294 -3.2212852294 Force two-norm initial, final = 0.0493479 1.63681e-09 Force max component initial, final = 0.047685 1.04338e-09 Final line search alpha, max atom move = 0.5 5.21692e-10 Iterations, force evaluations = 704 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1187 | 7.1187 | 7.1187 | 0.0 | 92.92 Neigh | 0.0031114 | 0.0031114 | 0.0031114 | 0.0 | 0.04 Comm | 0.10075 | 0.10075 | 0.10075 | 0.0 | 1.31 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.017771 | 0.017771 | 0.017771 | 0.0 | 0.23 Other | | 0.4207 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51581 -3.2182065 -3.2182065 10.064572 -0.29811078 -0.26067278 30.752499 -3.2182065 0 51600 -3.2185248 -3.2185248 -0.7901828 -1.902733 1.720379 -2.1881944 -3.2185248 0 51700 -3.2185688 -3.2185688 -0.10763346 -0.23213441 -0.073312759 -0.017453196 -3.2185688 0 51800 -3.2185693 -3.2185693 -0.010490417 -0.10926548 0.051585703 0.02620852 -3.2185693 0 51900 -3.2185694 -3.2185694 0.031416169 -0.010988074 -0.0078192194 0.1130558 -3.2185694 0 52000 -3.2185694 -3.2185694 -0.00013457883 -0.00024626319 -0.00011455559 -4.291771e-05 -3.2185694 0 52100 -3.2185694 -3.2185694 -1.0246007e-05 -9.8051631e-06 7.3394276e-06 -2.8272284e-05 -3.2185694 0 52200 -3.2185694 -3.2185694 -4.3556239e-09 -4.9767881e-09 -2.9765737e-09 -5.1135099e-09 -3.2185694 0 52300 -3.2185694 -3.2185694 -4.3093317e-10 -6.2703649e-10 -4.7763795e-10 -1.8812508e-10 -3.2185694 0 52364 -3.2185694 -3.2185694 -3.1801078e-10 -2.5648385e-10 -1.9946167e-10 -4.9808682e-10 -3.2185694 0 Loop time of 8.58777 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2182065458 -3.21856937582 -3.21856937582 Force two-norm initial, final = 0.0458517 8.91993e-13 Force max component initial, final = 0.0443693 7.18617e-13 Final line search alpha, max atom move = 1 7.18617e-13 Iterations, force evaluations = 783 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7334 | 7.7334 | 7.7334 | 0.0 | 90.05 Neigh | 0.019496 | 0.019496 | 0.019496 | 0.0 | 0.23 Comm | 0.18668 | 0.18668 | 0.18668 | 0.0 | 2.17 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.001862 | 0.001862 | 0.001862 | 0.0 | 0.02 Other | | 0.646 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52364 -3.2159223 -3.2159223 8.9135505 -0.75525849 -0.0072408372 27.503151 -3.2159223 0 52400 -3.216203 -3.216203 0.2067307 0.18967251 2.1742037 -1.7436841 -3.216203 0 52500 -3.2162144 -3.2162144 0.091975303 0.08821884 0.049437419 0.13826965 -3.2162144 0 52600 -3.2162148 -3.2162148 -0.048649648 0.005326524 -0.22190804 0.070632574 -3.2162148 0 52700 -3.2162149 -3.2162149 0.012284418 0.036713479 -0.0017186427 0.0018584175 -3.2162149 0 52800 -3.2162149 -3.2162149 0.0023514642 0.00046192241 0.0038024581 0.0027900122 -3.2162149 0 52900 -3.2162149 -3.2162149 -0.0002702364 0.00018857237 -0.00036414527 -0.00063513631 -3.2162149 0 53000 -3.2162149 -3.2162149 1.9792853e-07 -1.6336405e-05 1.4583552e-05 2.3466394e-06 -3.2162149 0 53069 -3.2162149 -3.2162149 -2.6598284e-07 9.0539438e-07 -2.1516994e-06 4.4835647e-07 -3.2162149 0 Loop time of 7.72839 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 = -3.21592232573 -3.21621488333 -3.21621488333 Force two-norm initial, final = 0.0410006 3.86123e-09 Force max component initial, final = 0.0397064 3.10804e-09 Final line search alpha, max atom move = 0.5 1.55402e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9107 | 6.9107 | 6.9107 | 0.0 | 89.42 Neigh | 0.0063136 | 0.0063136 | 0.0063136 | 0.0 | 0.08 Comm | 0.20357 | 0.20357 | 0.20357 | 0.0 | 2.63 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0016844 | 0.0016844 | 0.0016844 | 0.0 | 0.02 Other | | 0.6058 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 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 : 53069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53069 -3.2140035 -3.2140035 7.6697693 -0.96346073 0.12042692 23.852342 -3.2140035 0 53100 -3.2142133 -3.2142133 -0.57212611 1.6547979 -0.54319288 -2.8279834 -3.2142133 0 53200 -3.2142261 -3.2142261 -0.023716131 -0.13731458 0.042172741 0.023993448 -3.2142261 0 53300 -3.2142262 -3.2142262 -0.0084239184 0.0013152035 -0.047864242 0.021277283 -3.2142262 0 53400 -3.2142262 -3.2142262 0.0016587137 0.0032662082 0.00068714124 0.0010227916 -3.2142262 0 53500 -3.2142262 -3.2142262 -0.0010663297 -0.00079211708 -0.00042021721 -0.0019866549 -3.2142262 0 53600 -3.2142262 -3.2142262 -0.00011737099 -0.00011813064 -4.8679271e-05 -0.00018530305 -3.2142262 0 53700 -3.2142262 -3.2142262 -0.00045029837 -0.00075738733 0.00014412429 -0.00073763207 -3.2142262 0 53751 -3.2142262 -3.2142262 6.3626764e-05 -6.3387125e-05 2.0336425e-05 0.00023393099 -3.2142262 0 Loop time of 7.43509 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 = -3.21400352657 -3.21422623973 -3.21422623973 Force two-norm initial, final = 0.0355606 3.66301e-07 Force max component initial, final = 0.0344562 3.37931e-07 Final line search alpha, max atom move = 1 3.37931e-07 Iterations, force evaluations = 682 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7362 | 6.7362 | 6.7362 | 0.0 | 90.60 Neigh | 0.00317 | 0.00317 | 0.00317 | 0.0 | 0.04 Comm | 0.10028 | 0.10028 | 0.10028 | 0.0 | 1.35 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0016055 | 0.0016055 | 0.0016055 | 0.0 | 0.02 Other | | 0.5936 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53751 -3.2124248 -3.2124248 6.4220668 -1.0009434 0.17090063 20.096243 -3.2124248 0 53800 -3.2125835 -3.2125835 -0.26812548 -0.38379539 -0.17399366 -0.24658739 -3.2125835 0 53900 -3.2125854 -3.2125854 0.067939605 0.082267626 -0.024614399 0.14616559 -3.2125854 0 54000 -3.2125854 -3.2125854 -0.017721499 0.014382434 -0.0030371721 -0.064509759 -3.2125854 0 54100 -3.2125855 -3.2125855 0.00024119856 -0.00088515989 0.00046358812 0.0011451674 -3.2125855 0 54200 -3.2125855 -3.2125855 5.1616912e-05 0.00011725961 0.00056333443 -0.00052574331 -3.2125855 0 54300 -3.2125855 -3.2125855 -1.1658114e-07 1.6937784e-07 -3.2576098e-06 2.7384886e-06 -3.2125855 0 54400 -3.2125855 -3.2125855 -5.6054946e-08 -2.02245e-07 3.3489089e-07 -3.0081072e-07 -3.2125855 0 54477 -3.2125855 -3.2125855 -3.6279962e-09 -5.2079923e-09 2.9089592e-09 -8.5849554e-09 -3.2125855 0 Loop time of 7.9127 on 1 procs for 726 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21242477037 -3.21258545044 -3.21258545044 Force two-norm initial, final = 0.0299659 2.09851e-11 Force max component initial, final = 0.0290458 1.24084e-11 Final line search alpha, max atom move = 0.5 6.20418e-12 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2895 | 7.2895 | 7.2895 | 0.0 | 92.12 Neigh | 0.004689 | 0.004689 | 0.004689 | 0.0 | 0.06 Comm | 0.15104 | 0.15104 | 0.15104 | 0.0 | 1.91 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.0016561 | 0.0016561 | 0.0016561 | 0.0 | 0.02 Other | | 0.4655 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54477 -3.2111571 -3.2111571 5.2309306 -0.92484062 0.19120764 16.426425 -3.2111571 0 54500 -3.211257 -3.211257 -0.50897321 0.32590979 -0.70421532 -1.1486141 -3.211257 0 54600 -3.2112664 -3.2112664 -0.014160903 -0.060196034 0.0057877254 0.0119256 -3.2112664 0 54700 -3.2112664 -3.2112664 -0.0060815024 0.0094448656 0.012526905 -0.040216278 -3.2112664 0 54800 -3.2112664 -3.2112664 0.0010265349 0.0012472823 8.035339e-05 0.0017519691 -3.2112664 0 54900 -3.2112664 -3.2112664 5.38769e-05 0.00012147624 0.00012722406 -8.7069599e-05 -3.2112664 0 54960 -3.2112664 -3.2112664 -1.5089154e-05 -2.3716996e-05 -1.8035049e-05 -3.5154173e-06 -3.2112664 0 Loop time of 5.25988 on 1 procs for 483 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 = -3.21115713821 -3.21126639961 -3.21126639961 Force two-norm initial, final = 0.0244974 4.38847e-08 Force max component initial, final = 0.0237528 3.43094e-08 Final line search alpha, max atom move = 1 3.43094e-08 Iterations, force evaluations = 483 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6275 | 4.6275 | 4.6275 | 0.0 | 87.98 Neigh | 0.053794 | 0.053794 | 0.053794 | 0.0 | 1.02 Comm | 0.22451 | 0.22451 | 0.22451 | 0.0 | 4.27 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.017431 | 0.017431 | 0.017431 | 0.0 | 0.33 Other | | 0.3364 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54960 -3.2101734 -3.2101734 4.0927485 -0.77492118 0.15801345 12.895153 -3.2101734 0 55000 -3.2102351 -3.2102351 0.055101598 -0.43106261 0.66307993 -0.066712525 -3.2102351 0 55100 -3.2102413 -3.2102413 0.31581246 0.22851109 0.28035797 0.43856832 -3.2102413 0 55200 -3.210242 -3.210242 -0.012370355 -0.0063692016 -0.056173155 0.025431293 -3.210242 0 55300 -3.210242 -3.210242 -0.0069855762 0.014109566 -0.015267084 -0.019799211 -3.210242 0 55400 -3.2102421 -3.2102421 -0.0036412172 0.00023980901 -0.0053061181 -0.0058573427 -3.2102421 0 55500 -3.2102421 -3.2102421 0.00035337378 0.00042167771 0.00011818853 0.00052025511 -3.2102421 0 55600 -3.2102421 -3.2102421 -4.8688339e-05 -5.3706446e-05 -4.0643164e-05 -5.1715408e-05 -3.2102421 0 55638 -3.2102421 -3.2102421 -2.2409981e-05 -0.00012909964 -1.7106134e-06 6.3580311e-05 -3.2102421 0 Loop time of 7.38185 on 1 procs for 678 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 = -3.21017338615 -3.21024206459 -3.21024206459 Force two-norm initial, final = 0.019233 2.12449e-07 Force max component initial, final = 0.0186539 1.86816e-07 Final line search alpha, max atom move = 1 1.86816e-07 Iterations, force evaluations = 678 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6828 | 6.6828 | 6.6828 | 0.0 | 90.53 Neigh | 0.025114 | 0.025114 | 0.025114 | 0.0 | 0.34 Comm | 0.20184 | 0.20184 | 0.20184 | 0.0 | 2.73 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0015376 | 0.0015376 | 0.0015376 | 0.0 | 0.02 Other | | 0.4703 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55638 -3.2094502 -3.2094502 3.0179662 -0.61508156 0.12472403 9.5442561 -3.2094502 0 55700 -3.2094879 -3.2094879 0.15611169 0.50058358 -0.16416606 0.13191754 -3.2094879 0 55800 -3.2094885 -3.2094885 0.02719855 -0.018334125 0.043102886 0.056826888 -3.2094885 0 55900 -3.2094885 -3.2094885 0.033922627 0.050481489 -0.0020195205 0.053305912 -3.2094885 0 56000 -3.2094885 -3.2094885 3.1217028e-05 0.00020386812 -0.00020657828 9.6361244e-05 -3.2094885 0 56100 -3.2094885 -3.2094885 3.447478e-05 -4.538763e-05 -0.00079018782 0.00093899979 -3.2094885 0 56200 -3.2094885 -3.2094885 0.00098269928 0.0016053193 0.00074740283 0.00059537569 -3.2094885 0 56300 -3.2094885 -3.2094885 9.5956358e-05 0.00063413133 0.00017269266 -0.00051895492 -3.2094885 0 56400 -3.2094885 -3.2094885 0.00013710324 0.00013540711 0.00012788246 0.00014802015 -3.2094885 0 56488 -3.2094885 -3.2094885 3.5211039e-06 -1.1525332e-05 7.9580828e-06 1.4130561e-05 -3.2094885 0 Loop time of 9.24384 on 1 procs for 850 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20945016867 -3.20948851735 -3.20948851735 Force two-norm initial, final = 0.0142376 3.16356e-08 Force max component initial, final = 0.013811 2.04479e-08 Final line search alpha, max atom move = 1 2.04479e-08 Iterations, force evaluations = 850 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2912 | 8.2912 | 8.2912 | 0.0 | 89.69 Neigh | 0.0031748 | 0.0031748 | 0.0031748 | 0.0 | 0.03 Comm | 0.27584 | 0.27584 | 0.27584 | 0.0 | 2.98 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0019839 | 0.0019839 | 0.0019839 | 0.0 | 0.02 Other | | 0.6714 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56488 -3.2089692 -3.2089692 2.0007947 -0.42208089 0.085658654 6.3388063 -3.2089692 0 56500 -3.2089826 -3.2089826 -0.46093269 -0.56267981 -0.43422196 -0.3858963 -3.2089826 0 56600 -3.2089864 -3.2089864 0.080535289 0.051817431 0.11363786 0.076150577 -3.2089864 0 56700 -3.2089865 -3.2089865 -0.0066874775 -0.0023991543 -0.0096372073 -0.0080260709 -3.2089865 0 56800 -3.2089865 -3.2089865 -0.0015365731 -0.0010375697 0.0035700066 -0.0071421563 -3.2089865 0 56900 -3.2089865 -3.2089865 0.00053504667 0.00076203799 0.00075646705 8.6634978e-05 -3.2089865 0 57000 -3.2089865 -3.2089865 -0.00026390016 -0.00024321715 -0.00012534066 -0.00042314269 -3.2089865 0 57100 -3.2089865 -3.2089865 2.6336407e-07 -1.7120521e-06 -3.1482929e-07 2.8169736e-06 -3.2089865 0 57200 -3.2089865 -3.2089865 -1.6918732e-08 -3.763259e-09 1.4075718e-08 -6.1068656e-08 -3.2089865 0 57201 -3.2089865 -3.2089865 -1.6918732e-08 -3.763259e-09 1.4075718e-08 -6.1068656e-08 -3.2089865 0 Loop time of 7.76822 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.20896918318 -3.20898652572 -3.20898652572 Force two-norm initial, final = 0.00945843 9.74769e-11 Force max component initial, final = 0.00917477 8.83916e-11 Final line search alpha, max atom move = 0.5 4.41958e-11 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0642 | 7.0642 | 7.0642 | 0.0 | 90.94 Neigh | 0.0015693 | 0.0015693 | 0.0015693 | 0.0 | 0.02 Comm | 0.16714 | 0.16714 | 0.16714 | 0.0 | 2.15 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0016837 | 0.0016837 | 0.0016837 | 0.0 | 0.02 Other | | 0.5333 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57201 -3.208718 -3.208718 1.0420282 -0.22199496 0.044370803 3.3037087 -3.208718 0 57300 -3.2087228 -3.2087228 0.0072071834 -0.016795694 0.013002684 0.02541456 -3.2087228 0 57400 -3.2087228 -3.2087228 0.00086877136 0.003924578 -0.00031315317 -0.0010051108 -3.2087228 0 57500 -3.2087228 -3.2087228 6.8590614e-06 -1.3996723e-05 1.7345781e-05 1.7228126e-05 -3.2087228 0 57557 -3.2087228 -3.2087228 8.4685812e-09 4.6322331e-09 1.687604e-08 3.8974707e-09 -3.2087228 0 Loop time of 3.90925 on 1 procs for 356 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 = -3.20871795317 -3.20872276818 -3.20872276818 Force two-norm initial, final = 0.00493048 7.99505e-10 Force max component initial, final = 0.00478257 1.7361e-10 Final line search alpha, max atom move = 0.5 8.68052e-11 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4257 | 3.4257 | 3.4257 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15267 | 0.15267 | 0.15267 | 0.0 | 3.91 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.02 Other | | 0.3298 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57557 -3.2086901 -3.2086901 0.1288766 -0.023507742 0.0021261464 0.40801139 -3.2086901 0 57600 -3.2086901 -3.2086901 0.018595614 0.065608663 -0.01139897 0.0015771497 -3.2086901 0 57700 -3.2086901 -3.2086901 -0.019750991 -0.0096053358 -0.027518629 -0.022129009 -3.2086901 0 57800 -3.2086901 -3.2086901 0.0017646925 0.0053378135 -0.0062150883 0.0061713524 -3.2086901 0 57900 -3.2086901 -3.2086901 0.00050439191 0.0018107466 -0.00038230452 8.4733676e-05 -3.2086901 0 57940 -3.2086901 -3.2086901 2.8913842e-05 0.00039665831 -0.00017136045 -0.00013855633 -3.2086901 0 Loop time of 4.16242 on 1 procs for 383 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20869005623 -3.20869013028 -3.20869013028 Force two-norm initial, final = 0.000608304 8.9158e-07 Force max component initial, final = 0.000590704 5.74273e-07 Final line search alpha, max atom move = 1 5.74273e-07 Iterations, force evaluations = 383 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7874 | 3.7874 | 3.7874 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068488 | 0.068488 | 0.068488 | 0.0 | 1.65 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.02 Other | | 0.3054 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 57940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57940 -3.208885 -3.208885 -0.7663296 0.16520183 -0.039836797 -2.4243538 -3.208885 0 58000 -3.2088876 -3.2088876 0.083570145 0.024726892 0.09373656 0.13224698 -3.2088876 0 58100 -3.2088877 -3.2088877 -0.00054247155 0.018176511 0.021739289 -0.041543214 -3.2088877 0 58200 -3.2088877 -3.2088877 -0.0057517221 -0.0055881409 -0.0092009334 -0.0024660921 -3.2088877 0 58300 -3.2088877 -3.2088877 -0.00025400549 2.1731592e-05 -0.00067976577 -0.0001039823 -3.2088877 0 58308 -3.2088877 -3.2088877 0.00024009022 0.00015863176 0.00032892653 0.00023271238 -3.2088877 0 Loop time of 4.01405 on 1 procs for 368 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 = -3.20888500332 -3.20888767753 -3.20888767753 Force two-norm initial, final = 0.00361777 7.18867e-07 Force max component initial, final = 0.00350993 4.76184e-07 Final line search alpha, max atom move = 0.5 2.38092e-07 Iterations, force evaluations = 368 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6418 | 3.6418 | 3.6418 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084157 | 0.084157 | 0.084157 | 0.0 | 2.10 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.02 Other | | 0.287 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58308 -3.2093082 -3.2093082 -1.652696 0.33022583 -0.080370754 -5.2079429 -3.2093082 0 58400 -3.2093204 -3.2093204 -0.090017944 -0.092287362 -0.16930366 -0.0084628071 -3.2093204 0 58500 -3.2093206 -3.2093206 -0.11290663 -0.20798735 -0.1423034 0.011570864 -3.2093206 0 58600 -3.2093207 -3.2093207 -0.011185529 -0.0053849273 -0.029845153 0.001673493 -3.2093207 0 58700 -3.2093207 -3.2093207 -0.012937309 -0.017251622 -0.018145999 -0.0034143062 -3.2093207 0 58800 -3.2093207 -3.2093207 -0.002300347 -0.0013094778 -0.0014862591 -0.0041053041 -3.2093207 0 58900 -3.2093207 -3.2093207 -5.2258118e-07 7.1521966e-05 5.9792734e-05 -0.00013288244 -3.2093207 0 58981 -3.2093207 -3.2093207 -1.1310341e-06 -1.7246867e-06 -1.7588347e-06 9.0419138e-08 -3.2093207 0 Loop time of 7.29637 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20930817102 -3.20932071645 -3.20932071645 Force two-norm initial, final = 0.00776926 3.5787e-09 Force max component initial, final = 0.00753945 2.5459e-09 Final line search alpha, max atom move = 1 2.5459e-09 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6912 | 6.6912 | 6.6912 | 0.0 | 91.71 Neigh | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.02 Comm | 0.15242 | 0.15242 | 0.15242 | 0.0 | 2.09 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0015473 | 0.0015473 | 0.0015473 | 0.0 | 0.02 Other | | 0.4494 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58981 -3.2099712 -3.2099712 -2.5434493 0.4825082 -0.12017033 -7.9926858 -3.2099712 0 59000 -3.2099977 -3.2099977 -0.027354656 0.69618967 0.50711044 -1.2853641 -3.2099977 0 59100 -3.2100005 -3.2100005 -0.31589584 -0.24868641 -0.34668743 -0.3523137 -3.2100005 0 59200 -3.2100011 -3.2100011 0.0095150492 -0.0070977038 -0.06258934 0.098232191 -3.2100011 0 59300 -3.2100011 -3.2100011 0.030299961 0.036376729 0.034745327 0.019777828 -3.2100011 0 59400 -3.2100012 -3.2100012 0.018105437 0.0050531729 0.054283861 -0.0050207239 -3.2100012 0 59500 -3.2100012 -3.2100012 0.00087514055 0.0011332176 0.0015382105 -4.6006413e-05 -3.2100012 0 59600 -3.2100012 -3.2100012 0.00090461265 -0.00095227777 0.0018818293 0.0017842864 -3.2100012 0 59700 -3.2100012 -3.2100012 -6.5437476e-05 -8.1709757e-05 -0.0009893392 0.00087473653 -3.2100012 0 59800 -3.2100012 -3.2100012 -2.2856022e-05 -6.8071445e-05 -0.00052894907 0.00052845245 -3.2100012 0 59882 -3.2100012 -3.2100012 1.8030575e-06 -1.5063309e-06 0.0001088889 -0.00010197339 -3.2100012 0 Loop time of 9.59562 on 1 procs for 901 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 = -3.20997122201 -3.21000115326 -3.21000115326 Force two-norm initial, final = 0.0119203 4.61306e-07 Force max component initial, final = 0.0115692 1.57583e-07 Final line search alpha, max atom move = 0.5 7.87913e-08 Iterations, force evaluations = 901 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6447 | 8.6447 | 8.6447 | 0.0 | 90.09 Neigh | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.02 Comm | 0.24096 | 0.24096 | 0.24096 | 0.0 | 2.51 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0019827 | 0.0019827 | 0.0019827 | 0.0 | 0.02 Other | | 0.7061 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59882 -3.2108908 -3.2108908 -3.4444459 0.6034147 -0.15493843 -10.781814 -3.2108908 0 59900 -3.2109398 -3.2109398 0.57143867 0.85008481 0.3255327 0.53869848 -3.2109398 0 60000 -3.210946 -3.210946 -0.051255567 -0.042762887 -0.034892235 -0.076111579 -3.210946 0 60100 -3.2109461 -3.2109461 0.011259782 0.040140542 0.038380768 -0.044741965 -3.2109461 0 60200 -3.2109461 -3.2109461 0.00014551679 7.920261e-05 8.0664741e-05 0.00027668301 -3.2109461 0 60237 -3.2109461 -3.2109461 8.7888211e-08 5.8477818e-06 -6.2270827e-06 6.4296554e-07 -3.2109461 0 Loop time of 3.89141 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 = -3.21089082526 -3.21094605284 -3.21094605284 Force two-norm initial, final = 0.0160761 7.54637e-08 Force max component initial, final = 0.015603 1.32107e-08 Final line search alpha, max atom move = 0.5 6.60533e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4086 | 3.4086 | 3.4086 | 0.0 | 87.59 Neigh | 0.019385 | 0.019385 | 0.019385 | 0.0 | 0.50 Comm | 0.14875 | 0.14875 | 0.14875 | 0.0 | 3.82 Output | 0.016451 | 0.016451 | 0.016451 | 0.0 | 0.42 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.02 Other | | 0.2974 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60237 -3.2120894 -3.2120894 -4.3435766 0.70690502 -0.17912448 -13.55851 -3.2120894 0 60300 -3.2121735 -3.2121735 0.2549282 0.10750452 -0.21308312 0.87036321 -3.2121735 0 60400 -3.2121778 -3.2121778 0.22720687 0.069007359 0.27121618 0.34139707 -3.2121778 0 60500 -3.2121781 -3.2121781 0.088776755 0.045992921 0.11820212 0.10213522 -3.2121781 0 60600 -3.2121782 -3.2121782 -0.0089255082 -0.034404987 -0.10171895 0.10934742 -3.2121782 0 60700 -3.2121782 -3.2121782 0.00060186124 0.00075943528 0.0017041101 -0.0006579616 -3.2121782 0 60800 -3.2121782 -3.2121782 -0.00012383464 -8.783312e-05 -0.00015361561 -0.00013005519 -3.2121782 0 60900 -3.2121782 -3.2121782 3.6101498e-07 2.1263483e-07 3.4631181e-07 5.2409829e-07 -3.2121782 0 60939 -3.2121782 -3.2121782 3.9148618e-08 3.6072757e-08 4.59938e-08 3.5379295e-08 -3.2121782 0 Loop time of 7.60742 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 = -3.21208944196 -3.21217822229 -3.21217822229 Force two-norm initial, final = 0.020215 1.43971e-10 Force max component initial, final = 0.0196154 6.65182e-11 Final line search alpha, max atom move = 1 6.65182e-11 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8489 | 6.8489 | 6.8489 | 0.0 | 90.03 Neigh | 0.0015693 | 0.0015693 | 0.0015693 | 0.0 | 0.02 Comm | 0.10128 | 0.10128 | 0.10128 | 0.0 | 1.33 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.001621 | 0.001621 | 0.001621 | 0.0 | 0.02 Other | | 0.6538 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60939 -3.2135928 -3.2135928 -5.2702826 0.74088934 -0.19304014 -16.358697 -3.2135928 0 61000 -3.2137192 -3.2137192 0.33711101 -0.043368708 0.35265457 0.70204717 -3.2137192 0 61100 -3.2137237 -3.2137237 0.12169291 0.35978761 0.19981145 -0.19452032 -3.2137237 0 61200 -3.2137239 -3.2137239 0.017016537 0.023494545 -0.029628176 0.057183244 -3.2137239 0 61300 -3.213724 -3.213724 0.0083232429 -0.0090020087 0.023079177 0.010892561 -3.213724 0 61400 -3.213724 -3.213724 -0.0022249622 -0.013532752 0.0049245761 0.0019332889 -3.213724 0 61500 -3.213724 -3.213724 -0.0023732621 -0.0025734364 0.00057112854 -0.0051174784 -3.213724 0 61600 -3.213724 -3.213724 0.00043191848 -0.00016344407 0.0035198791 -0.0020606795 -3.213724 0 61700 -3.213724 -3.213724 -2.3428646e-06 -0.00032852018 0.00014397423 0.00017751735 -3.213724 0 61800 -3.213724 -3.213724 0.00028689724 0.00010363894 3.2684258e-05 0.00072436853 -3.213724 0 61859 -3.213724 -3.213724 0.00025766753 0.00028002231 0.00023876431 0.00025421596 -3.213724 0 Loop time of 9.94696 on 1 procs for 920 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21359283026 -3.2137239549 -3.2137239549 Force two-norm initial, final = 0.0243854 6.50203e-07 Force max component initial, final = 0.0236577 4.0477e-07 Final line search alpha, max atom move = 1 4.0477e-07 Iterations, force evaluations = 920 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9334 | 8.9334 | 8.9334 | 0.0 | 89.81 Neigh | 0.00156 | 0.00156 | 0.00156 | 0.0 | 0.02 Comm | 0.29515 | 0.29515 | 0.29515 | 0.0 | 2.97 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0021498 | 0.0021498 | 0.0021498 | 0.0 | 0.02 Other | | 0.7144 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 61859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61859 -3.2154282 -3.2154282 -6.2051893 0.70135611 -0.17293024 -19.143994 -3.2154282 0 61900 -3.2155999 -3.2155999 0.087167594 -0.32716721 -0.11714294 0.70581293 -3.2155999 0 62000 -3.2156097 -3.2156097 0.57979811 0.61057926 0.50178081 0.62703425 -3.2156097 0 62100 -3.2156101 -3.2156101 0.0075263037 0.029164203 0.030731497 -0.037316789 -3.2156101 0 62200 -3.2156101 -3.2156101 -0.12815037 -0.10817184 -0.060846035 -0.21543325 -3.2156101 0 62300 -3.2156101 -3.2156101 0.0016692978 0.012434631 -0.010355992 0.0029292544 -3.2156101 0 62400 -3.2156101 -3.2156101 -0.020454462 -0.036133242 -0.0062338463 -0.018996297 -3.2156101 0 62500 -3.2156101 -3.2156101 -0.0040921965 -0.0078556549 0.00087130876 -0.0052922435 -3.2156101 0 62538 -3.2156101 -3.2156101 -0.00050693184 -0.00017301319 -0.00088655528 -0.00046122704 -3.2156101 0 Loop time of 7.35794 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21542823043 -3.21561014757 -3.21561014757 Force two-norm initial, final = 0.0285318 1.56063e-06 Force max component initial, final = 0.0276734 1.28096e-06 Final line search alpha, max atom move = 1 1.28096e-06 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5572 | 6.5572 | 6.5572 | 0.0 | 89.12 Neigh | 0.037249 | 0.037249 | 0.037249 | 0.0 | 0.51 Comm | 0.11618 | 0.11618 | 0.11618 | 0.0 | 1.58 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 0.02 Other | | 0.6455 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 62538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62538 -3.2176185 -3.2176185 -7.1328596 0.55173626 -0.099583961 -21.850731 -3.2176185 0 62600 -3.2178378 -3.2178378 1.3054361 1.6706112 0.30150576 1.9441914 -3.2178378 0 62700 -3.2178546 -3.2178546 -0.15759654 0.51273496 -0.25927618 -0.72624839 -3.2178546 0 62800 -3.2178569 -3.2178569 0.17887386 0.39995674 -0.030424108 0.16708893 -3.2178569 0 62900 -3.2178577 -3.2178577 -0.065574108 -0.033731466 -0.15984478 -0.0031460783 -3.2178577 0 63000 -3.2178578 -3.2178578 -0.0066082335 -0.014109043 0.003919962 -0.0096356191 -3.2178578 0 63100 -3.2178578 -3.2178578 -1.0645664e-05 -3.9877313e-06 -6.6153304e-06 -2.133393e-05 -3.2178578 0 63200 -3.2178578 -3.2178578 -8.2929297e-07 5.7459954e-07 -2.5324987e-06 -5.2997977e-07 -3.2178578 0 63243 -3.2178578 -3.2178578 -4.8242085e-09 1.2259462e-08 -7.5890677e-08 4.9158589e-08 -3.2178578 0 Loop time of 7.47882 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 = -3.21761852306 -3.21785777185 -3.21785777185 Force two-norm initial, final = 0.0325596 1.60946e-10 Force max component initial, final = 0.0315697 1.0959e-10 Final line search alpha, max atom move = 0.5 5.47952e-11 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6897 | 6.6897 | 6.6897 | 0.0 | 89.45 Neigh | 0.0030851 | 0.0030851 | 0.0030851 | 0.0 | 0.04 Comm | 0.16779 | 0.16779 | 0.16779 | 0.0 | 2.24 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 0.02 Other | | 0.6162 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63243 -3.2201718 -3.2201718 -7.9907777 0.24401577 0.055056469 -24.271405 -3.2201718 0 63300 -3.2204619 -3.2204619 1.8719254 2.7244564 2.7573138 0.1340059 -3.2204619 0 63400 -3.2204702 -3.2204702 0.032780189 -0.027922914 -0.037165912 0.16342939 -3.2204702 0 63500 -3.2204702 -3.2204702 0.0083941739 -0.0031105067 -0.014082667 0.042375695 -3.2204702 0 63600 -3.2204702 -3.2204702 -0.0086816306 -0.0057396915 -0.0054833828 -0.014821818 -3.2204702 0 63700 -3.2204702 -3.2204702 0.0038136268 0.0013091128 0.0050280839 0.0051036836 -3.2204702 0 63800 -3.2204702 -3.2204702 -0.0011660934 -0.0021396114 2.7063973e-05 -0.0013857329 -3.2204702 0 63875 -3.2204702 -3.2204702 -0.00034417057 -0.00010966696 -0.00067615643 -0.00024668831 -3.2204702 0 Loop time of 1.31489 on 1 procs for 632 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 = -3.22017182823 -3.22047024718 -3.22047024718 Force two-norm initial, final = 0.0361684 1.112e-06 Force max component initial, final = 0.0350468 9.75803e-07 Final line search alpha, max atom move = 1 9.75803e-07 Iterations, force evaluations = 632 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1844 | 1.1844 | 1.1844 | 0.0 | 90.08 Neigh | 0.0061219 | 0.0061219 | 0.0061219 | 0.0 | 0.47 Comm | 0.031707 | 0.031707 | 0.031707 | 0.0 | 2.41 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.10 Other | | 0.09119 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 63875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63875 -3.2230644 -3.2230644 -8.7001898 -0.27902247 0.34020495 -26.161752 -3.2230644 0 63900 -3.2233695 -3.2233695 0.14202312 1.023318 -4.8856937 4.288445 -3.2233695 0 64000 -3.223409 -3.223409 0.62976018 0.97281756 0.26347105 0.65299195 -3.223409 0 64100 -3.2234121 -3.2234121 -0.053432363 0.039002952 0.1614213 -0.36072134 -3.2234121 0 64200 -3.2234136 -3.2234136 0.00038669457 0.12405387 -0.10365383 -0.019239957 -3.2234136 0 64300 -3.2234142 -3.2234142 -0.0092260188 -0.021504392 -0.038746786 0.032573122 -3.2234142 0 64400 -3.2234142 -3.2234142 0.0089601493 0.020237531 -0.0095555981 0.016198515 -3.2234142 0 64500 -3.2234143 -3.2234143 -0.0049676252 0.005065243 -0.011034522 -0.0089335968 -3.2234143 0 64600 -3.2234143 -3.2234143 0.0020986732 0.0074612995 0.0022598501 -0.0034251299 -3.2234143 0 64700 -3.2234143 -3.2234143 0.00041078198 0.00046544817 0.00061939212 0.00014750566 -3.2234143 0 64800 -3.2234143 -3.2234143 0.00024337334 5.3967389e-05 0.00022647633 0.00044967631 -3.2234143 0 64900 -3.2234143 -3.2234143 0.00037477211 0.00020320554 0.00033622118 0.00058488961 -3.2234143 0 64933 -3.2234143 -3.2234143 -1.8645593e-08 -3.0456923e-06 4.5680303e-06 -1.5782747e-06 -3.2234143 0 Loop time of 2.20728 on 1 procs for 1058 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 = -3.22306437049 -3.22341425201 -3.22341425201 Force two-norm initial, final = 0.039004 7.30052e-08 Force max component initial, final = 0.0377528 1.98939e-08 Final line search alpha, max atom move = 0.5 9.94695e-09 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9894 | 1.9894 | 1.9894 | 0.0 | 90.13 Neigh | 0.0092123 | 0.0092123 | 0.0092123 | 0.0 | 0.42 Comm | 0.053242 | 0.053242 | 0.053242 | 0.0 | 2.41 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.02 Modify | 0.0021076 | 0.0021076 | 0.0021076 | 0.0 | 0.10 Other | | 0.1529 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 64933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64933 -3.2262141 -3.2262141 -9.118615 -1.0768486 0.82529798 -27.104294 -3.2262141 0 65000 -3.2265775 -3.2265775 0.63248888 -0.26040967 1.8530554 0.30482094 -3.2265775 0 65100 -3.2265895 -3.2265895 0.13159321 0.52394316 -0.33072308 0.20155954 -3.2265895 0 65200 -3.2265916 -3.2265916 -0.002023936 0.073068512 -0.096219742 0.017079422 -3.2265916 0 65300 -3.2265919 -3.2265919 -0.03460165 -0.18765101 0.034325491 0.049520569 -3.2265919 0 65400 -3.226592 -3.226592 -0.011176186 -0.015422221 -0.0074206953 -0.010685642 -3.226592 0 65500 -3.226592 -3.226592 0.0014521008 0.0053853644 -0.00099048922 -3.8572721e-05 -3.226592 0 65600 -3.226592 -3.226592 0.00053228232 0.00084615139 0.00016292839 0.0005877672 -3.226592 0 65639 -3.226592 -3.226592 -9.8193134e-08 1.4253141e-07 -9.2562127e-08 -3.4454868e-07 -3.226592 0 Loop time of 1.49433 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 = -3.2262141208 -3.22659197996 -3.22659197996 Force two-norm initial, final = 0.0404714 7.15151e-08 Force max component initial, final = 0.0390875 1.1269e-08 Final line search alpha, max atom move = 0.5 5.63448e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3437 | 1.3437 | 1.3437 | 0.0 | 89.92 Neigh | 0.010877 | 0.010877 | 0.010877 | 0.0 | 0.73 Comm | 0.036091 | 0.036091 | 0.036091 | 0.0 | 2.42 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.09 Other | | 0.102 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 65639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65639 -3.2294481 -3.2294481 -9.0452938 -2.1858069 1.5856107 -26.535685 -3.2294481 0 65700 -3.2298043 -3.2298043 1.6371035 1.3259238 3.3504597 0.23492702 -3.2298043 0 65800 -3.2298109 -3.2298109 -0.11763633 -0.040063816 -0.18217169 -0.13067349 -3.2298109 0 65900 -3.229811 -3.229811 -0.00041716629 -0.019787866 0.012055384 0.0064809835 -3.229811 0 66000 -3.229811 -3.229811 -5.8695193e-06 2.7862944e-05 -3.6006316e-05 -9.4651852e-06 -3.229811 0 66015 -3.229811 -3.229811 -2.3979445e-05 -5.2744825e-05 -2.1518533e-06 -1.7041657e-05 -3.229811 0 Loop time of 1.07548 on 1 procs for 376 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22944814233 -3.22981097787 -3.22981097787 Force two-norm initial, final = 0.0397905 1.52903e-07 Force max component initial, final = 0.038243 7.59616e-08 Final line search alpha, max atom move = 0.5 3.79808e-08 Iterations, force evaluations = 376 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96583 | 0.96583 | 0.96583 | 0.0 | 89.80 Neigh | 0.0092659 | 0.0092659 | 0.0092659 | 0.0 | 0.86 Comm | 0.027997 | 0.027997 | 0.027997 | 0.0 | 2.60 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.07 Other | | 0.07148 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24964 ave 24964 max 24964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24964 Ave neighs/atom = 215.207 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 : 66015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66015 -3.2324812 -3.2324812 -8.2544159 -3.5696856 2.6664053 -23.859967 -3.2324812 0 66100 -3.2327667 -3.2327667 0.63825104 0.68710719 0.9953515 0.23229444 -3.2327667 0 66200 -3.2327718 -3.2327718 0.22253976 0.055156663 0.42210625 0.19035638 -3.2327718 0 66300 -3.2327726 -3.2327726 0.17985434 0.31328353 0.20411468 0.022164794 -3.2327726 0 66400 -3.2327729 -3.2327729 0.0092863716 0.023100153 0.033668895 -0.028909933 -3.2327729 0 66500 -3.2327729 -3.2327729 -0.0014919671 0.0041280296 0.0050765278 -0.013680459 -3.2327729 0 66600 -3.2327729 -3.2327729 -0.0017648564 -0.0016362374 -0.0018834669 -0.0017748649 -3.2327729 0 66700 -3.2327729 -3.2327729 -2.0846663e-05 -2.5985715e-05 -3.0672284e-05 -5.8819889e-06 -3.2327729 0 66719 -3.2327729 -3.2327729 4.4439637e-06 -7.6310987e-06 -4.3965873e-06 2.5359577e-05 -3.2327729 0 Loop time of 1.99976 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 = -3.23248116349 -3.23277290905 -3.23277290905 Force two-norm initial, final = 0.0362034 4.3164e-08 Force max component initial, final = 0.0343663 3.6531e-08 Final line search alpha, max atom move = 0.5 1.82655e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8031 | 1.8031 | 1.8031 | 0.0 | 90.17 Neigh | 0.017353 | 0.017353 | 0.017353 | 0.0 | 0.87 Comm | 0.035541 | 0.035541 | 0.035541 | 0.0 | 1.78 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Modify | 0.0013669 | 0.0013669 | 0.0013669 | 0.0 | 0.07 Other | | 0.1421 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24964 ave 24964 max 24964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24964 Ave neighs/atom = 215.207 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66719 -3.2349406 -3.2349406 -6.5681825 -5.0552337 4.0565548 -18.705869 -3.2349406 0 66800 -3.2351152 -3.2351152 -0.1923088 0.01333001 -0.16650891 -0.4237475 -3.2351152 0 66900 -3.2351179 -3.2351179 0.045046005 0.20028248 -0.02565098 -0.039493487 -3.2351179 0 67000 -3.2351179 -3.2351179 0.038242744 0.0065358029 0.069766751 0.038425678 -3.2351179 0 67100 -3.2351179 -3.2351179 -0.0044744641 -0.0057830461 -0.0057434472 -0.001896899 -3.2351179 0 67200 -3.2351179 -3.2351179 0.00096922126 -0.0037804422 -0.0042860879 0.010974194 -3.2351179 0 67300 -3.2351179 -3.2351179 0.00090171065 0.00089075187 0.00076279365 0.0010515864 -3.2351179 0 67400 -3.2351179 -3.2351179 0.00023937048 0.00032483445 0.00038932186 3.9551232e-06 -3.2351179 0 67423 -3.2351179 -3.2351179 -8.3451305e-05 -0.00016467253 -0.00016436225 7.8680857e-05 -3.2351179 0 Loop time of 2.0815 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 = -3.23494062956 -3.23511793029 -3.23511793029 Force two-norm initial, final = 0.0294691 6.45819e-07 Force max component initial, final = 0.0269292 2.36987e-07 Final line search alpha, max atom move = 0.5 1.18494e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8543 | 1.8543 | 1.8543 | 0.0 | 89.08 Neigh | 0.0076625 | 0.0076625 | 0.0076625 | 0.0 | 0.37 Comm | 0.055706 | 0.055706 | 0.055706 | 0.0 | 2.68 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0014122 | 0.0014122 | 0.0014122 | 0.0 | 0.07 Other | | 0.1621 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67423 -3.2364811 -3.2364811 -4.0954348 -6.346601 5.5387674 -11.478471 -3.2364811 0 67500 -3.2365473 -3.2365473 -0.20244547 -0.19546334 -0.58238472 0.17051164 -3.2365473 0 67600 -3.2365474 -3.2365474 0.0049852975 0.0040655998 0.0062109791 0.0046793137 -3.2365474 0 67700 -3.2365474 -3.2365474 -9.0755487e-06 2.8305039e-06 -5.4353001e-07 -2.951362e-05 -3.2365474 0 67764 -3.2365474 -3.2365474 5.7264737e-06 1.6775341e-07 -4.7589042e-07 1.7487558e-05 -3.2365474 0 Loop time of 1.53767 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.23648107349 -3.23654741067 -3.23654741067 Force two-norm initial, final = 0.0210096 3.17175e-08 Force max component initial, final = 0.0165185 2.51682e-08 Final line search alpha, max atom move = 0.5 1.25841e-08 Iterations, force evaluations = 341 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4003 | 1.4003 | 1.4003 | 0.0 | 91.07 Neigh | 0.0045807 | 0.0045807 | 0.0045807 | 0.0 | 0.30 Comm | 0.04181 | 0.04181 | 0.04181 | 0.0 | 2.72 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.05 Other | | 0.09012 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 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 : 67764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67764 -3.236954 -3.236954 -1.2160458 -7.0845987 6.7906716 -3.3542103 -3.236954 0 67800 -3.2369615 -3.2369615 0.39092081 0.17779917 0.66431045 0.33065281 -3.2369615 0 67900 -3.2369619 -3.2369619 -0.037309002 -0.10411119 -0.055600621 0.047784811 -3.2369619 0 68000 -3.236962 -3.236962 -0.0048180279 0.02340882 -0.022304273 -0.015558631 -3.236962 0 68100 -3.236962 -3.236962 0.0046570909 0.0053622353 -0.00014970408 0.0087587414 -3.236962 0 68200 -3.236962 -3.236962 0.01112033 0.014168848 0.0011116694 0.018080472 -3.236962 0 68300 -3.236962 -3.236962 -0.00063412814 -0.00039325305 -0.0013469837 -0.00016214768 -3.236962 0 68347 -3.236962 -3.236962 0.00051657254 0.0014799846 8.9818219e-05 -2.0085204e-05 -3.236962 0 Loop time of 2.63905 on 1 procs for 583 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23695397263 -3.23696197319 -3.23696197319 Force two-norm initial, final = 0.0149843 2.1721e-06 Force max component initial, final = 0.0101932 2.12978e-06 Final line search alpha, max atom move = 1 2.12978e-06 Iterations, force evaluations = 583 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3454 | 2.3454 | 2.3454 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094 | 0.094 | 0.094 | 0.0 | 3.56 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.05 Other | | 0.1982 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68347 -3.2365113 -3.2365113 1.3448149 0.24169617 0.08647308 3.7062756 -3.2365113 0 68400 -3.2365173 -3.2365173 0.066794313 0.0051945883 -0.070255739 0.26544409 -3.2365173 0 68500 -3.2365177 -3.2365177 -0.136307 -0.19278313 -0.071989009 -0.14414885 -3.2365177 0 68600 -3.2365177 -3.2365177 0.018448956 0.040817847 0.011356443 0.0031725772 -3.2365177 0 68700 -3.2365177 -3.2365177 0.0001804723 -0.013274549 -0.0023807835 0.016196749 -3.2365177 0 68800 -3.2365177 -3.2365177 -2.2141498e-05 -0.0014153601 0.00052357358 0.00082536202 -3.2365177 0 68900 -3.2365177 -3.2365177 1.9488372e-06 1.9204308e-05 4.848299e-06 -1.8206096e-05 -3.2365177 0 69000 -3.2365177 -3.2365177 1.4836304e-07 4.0503107e-07 -4.8885623e-07 5.2891427e-07 -3.2365177 0 69053 -3.2365177 -3.2365177 -1.2760841e-10 -1.1034759e-09 2.4382681e-09 -1.7176174e-09 -3.2365177 0 Loop time of 6.88351 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23651133688 -3.23651771256 -3.23651771256 Force two-norm initial, final = 0.00555646 2.6997e-11 Force max component initial, final = 0.0053322 5.37788e-12 Final line search alpha, max atom move = 0.5 2.68894e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2946 | 6.2946 | 6.2946 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16988 | 0.16988 | 0.16988 | 0.0 | 2.47 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 0.02 Other | | 0.4172 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69053 -3.2359478 -3.2359478 1.690251 -6.8619535 7.2022888 4.7304178 -3.2359478 0 69100 -3.2359603 -3.2359603 -0.13091441 -0.14766918 -0.19953856 -0.04553549 -3.2359603 0 69200 -3.2359606 -3.2359606 -0.0074159073 0.0087700684 0.010026981 -0.041044772 -3.2359606 0 69300 -3.2359606 -3.2359606 0.015403894 0.016324994 0.020169319 0.0097173705 -3.2359606 0 69400 -3.2359606 -3.2359606 0.00038682898 -0.00065365754 -0.0015388013 0.0033529458 -3.2359606 0 69500 -3.2359606 -3.2359606 -2.9077344e-07 1.4220325e-05 5.182036e-06 -2.0274681e-05 -3.2359606 0 69600 -3.2359606 -3.2359606 -8.9309402e-06 -8.1511282e-06 1.5377188e-05 -3.401888e-05 -3.2359606 0 69700 -3.2359606 -3.2359606 -1.7229662e-06 1.7051938e-07 1.3027925e-06 -6.6422105e-06 -3.2359606 0 69800 -3.2359606 -3.2359606 6.089559e-08 4.0128615e-08 2.1379156e-08 1.21179e-07 -3.2359606 0 69900 -3.2359606 -3.2359606 -6.4730544e-09 3.8736216e-09 -1.6785627e-08 -6.5071576e-09 -3.2359606 0 69933 -3.2359606 -3.2359606 1.0084999e-08 1.1938325e-08 9.3628413e-09 8.9538304e-09 -3.2359606 0 Loop time of 9.58871 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23594783149 -3.23596061725 -3.23596061725 Force two-norm initial, final = 0.0159658 2.57445e-11 Force max component initial, final = 0.0103626 1.71828e-11 Final line search alpha, max atom move = 1 1.71828e-11 Iterations, force evaluations = 880 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.662 | 8.662 | 8.662 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19126 | 0.19126 | 0.19126 | 0.0 | 1.99 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.018289 | 0.018289 | 0.018289 | 0.0 | 0.19 Other | | 0.7168 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69933 -3.2348201 -3.2348201 3.4399981 -6.2845828 7.1002917 9.5042854 -3.2348201 0 70000 -3.2348606 -3.2348606 0.11247022 0.27336656 0.27674976 -0.21270566 -3.2348606 0 70100 -3.234862 -3.234862 0.1508835 0.039946683 0.15415706 0.25854675 -3.234862 0 70200 -3.2348622 -3.2348622 -0.011310907 -0.021841668 -0.070356161 0.058265106 -3.2348622 0 70300 -3.2348623 -3.2348623 0.0025216873 0.0097192363 -0.0010022629 -0.0011519117 -3.2348623 0 70400 -3.2348623 -3.2348623 0.0034629159 -0.0042929614 -0.0024049776 0.017086687 -3.2348623 0 70500 -3.2348623 -3.2348623 -0.0029858598 -0.0031784322 -0.0032177455 -0.0025614015 -3.2348623 0 70600 -3.2348623 -3.2348623 5.5211667e-05 0.0014954497 0.0012554836 -0.0025852983 -3.2348623 0 70700 -3.2348623 -3.2348623 -0.00018758374 -0.00025950509 9.3055025e-06 -0.00031255164 -3.2348623 0 70770 -3.2348623 -3.2348623 2.4185816e-05 9.0993079e-06 6.5776465e-05 -2.3183246e-06 -3.2348623 0 Loop time of 9.12823 on 1 procs for 837 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 = -3.23482007952 -3.23486230248 -3.23486230248 Force two-norm initial, final = 0.0197005 1.24018e-07 Force max component initial, final = 0.0136758 9.46441e-08 Final line search alpha, max atom move = 0.5 4.73221e-08 Iterations, force evaluations = 837 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1556 | 8.1556 | 8.1556 | 0.0 | 89.34 Neigh | 0.035605 | 0.035605 | 0.035605 | 0.0 | 0.39 Comm | 0.15652 | 0.15652 | 0.15652 | 0.0 | 1.71 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 0.02 Other | | 0.7784 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70770 -3.2334717 -3.2334717 4.25199 -5.3724471 6.4404348 11.687982 -3.2334717 0 70800 -3.2335268 -3.2335268 0.38057134 2.0743048 0.42095419 -1.353545 -3.2335268 0 70900 -3.2335323 -3.2335323 -0.39888984 -0.081124091 -0.69083918 -0.42470624 -3.2335323 0 71000 -3.2335329 -3.2335329 0.0060944846 0.050378128 -0.051096963 0.019002289 -3.2335329 0 71100 -3.233533 -3.233533 -0.0023913169 0.0034195107 -0.027171714 0.016578252 -3.233533 0 71200 -3.233533 -3.233533 -0.0068057235 -0.0085446736 0.00033554091 -0.012208038 -3.233533 0 71300 -3.233533 -3.233533 0.00065007553 -5.1177817e-05 0.00067404875 0.0013273557 -3.233533 0 71400 -3.233533 -3.233533 -9.9210243e-07 -6.9846247e-06 -4.9290382e-06 8.9373556e-06 -3.233533 0 71426 -3.233533 -3.233533 3.3347934e-06 8.0960176e-06 -1.4469201e-06 3.3552827e-06 -3.233533 0 Loop time of 7.14059 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23347171158 -3.23353300009 -3.23353300009 Force two-norm initial, final = 0.0212368 1.52754e-08 Force max component initial, final = 0.0168207 1.1656e-08 Final line search alpha, max atom move = 1 1.1656e-08 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.529 | 6.529 | 6.529 | 0.0 | 91.43 Neigh | 0.03574 | 0.03574 | 0.03574 | 0.0 | 0.50 Comm | 0.14757 | 0.14757 | 0.14757 | 0.0 | 2.07 Output | 0.016578 | 0.016578 | 0.016578 | 0.0 | 0.23 Modify | 0.021882 | 0.021882 | 0.021882 | 0.0 | 0.31 Other | | 0.3899 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71426 -3.2321546 -3.2321546 4.2796087 -4.3099162 5.4329371 11.715805 -3.2321546 0 71500 -3.232215 -3.232215 0.34451367 0.43920012 0.93583344 -0.34149255 -3.232215 0 71600 -3.2322154 -3.2322154 0.016698319 0.047224665 0.053710464 -0.050840172 -3.2322154 0 71700 -3.2322155 -3.2322155 -0.00025643719 0.0024631228 0.0013234643 -0.0045558986 -3.2322155 0 71782 -3.2322155 -3.2322155 -4.3396665e-08 -3.6988763e-07 1.8990866e-07 4.9788973e-08 -3.2322155 0 Loop time of 3.91242 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 = -3.23215457855 -3.23221545075 -3.23221545075 Force two-norm initial, final = 0.0201572 1.42627e-08 Force max component initial, final = 0.0168643 2.86809e-09 Final line search alpha, max atom move = 0.5 1.43404e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5092 | 3.5092 | 3.5092 | 0.0 | 89.69 Neigh | 0.0047915 | 0.0047915 | 0.0047915 | 0.0 | 0.12 Comm | 0.10014 | 0.10014 | 0.10014 | 0.0 | 2.56 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.02 Other | | 0.2974 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 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 : 71782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71782 -3.2310237 -3.2310237 3.7620719 -3.2478444 4.2649903 10.26907 -3.2310237 0 71800 -3.2310645 -3.2310645 -0.1863816 0.035075064 -0.2047595 -0.38946038 -3.2310645 0 71900 -3.2310702 -3.2310702 -0.015854803 0.095893959 -0.14016181 -0.0032965546 -3.2310702 0 72000 -3.2310703 -3.2310703 -0.037943065 -0.046237945 -0.0031133084 -0.064477941 -3.2310703 0 72100 -3.2310703 -3.2310703 -0.0024770351 -0.0043804331 -7.1735624e-05 -0.0029789366 -3.2310703 0 72152 -3.2310703 -3.2310703 -2.4406118e-07 4.0011328e-05 -3.9168782e-05 -1.5747294e-06 -3.2310703 0 Loop time of 4.03555 on 1 procs for 370 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 = -3.23102370914 -3.23107028518 -3.23107028518 Force two-norm initial, final = 0.017177 1.80606e-07 Force max component initial, final = 0.014785 5.76234e-08 Final line search alpha, max atom move = 0.5 2.88117e-08 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.652 | 3.652 | 3.652 | 0.0 | 90.50 Neigh | 0.019403 | 0.019403 | 0.019403 | 0.0 | 0.48 Comm | 0.088356 | 0.088356 | 0.088356 | 0.0 | 2.19 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.02 Other | | 0.2748 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72152 -3.2301644 -3.2301644 2.8954797 -2.2652392 3.056077 7.8956014 -3.2301644 0 72200 -3.2301908 -3.2301908 0.15827816 0.023819986 0.066214067 0.38480043 -3.2301908 0 72300 -3.2301921 -3.2301921 -0.12851606 -0.2584136 -0.24055309 0.1134185 -3.2301921 0 72400 -3.2301921 -3.2301921 -0.0096758985 -0.0054705447 -0.0050218489 -0.018535302 -3.2301921 0 72500 -3.2301921 -3.2301921 0.003679079 0.01509349 0.01092262 -0.014978873 -3.2301921 0 72600 -3.2301921 -3.2301921 0.00088197231 0.0020690474 -0.0014932866 0.0020701561 -3.2301921 0 72700 -3.2301921 -3.2301921 -7.7217738e-05 -2.684049e-05 0.00051225186 -0.00071706458 -3.2301921 0 72800 -3.2301921 -3.2301921 0.00035839393 -0.0012487175 0.00089077395 0.0014331254 -3.2301921 0 72900 -3.2301921 -3.2301921 -1.5631155e-05 -0.000269997 -0.00011152588 0.00033462942 -3.2301921 0 73000 -3.2301921 -3.2301921 2.255627e-05 7.4042984e-05 7.9062816e-05 -8.5436991e-05 -3.2301921 0 73100 -3.2301921 -3.2301921 -3.0630387e-07 -7.2285505e-07 -6.6960829e-07 4.7355173e-07 -3.2301921 0 73200 -3.2301921 -3.2301921 1.9997568e-08 4.0613789e-08 3.0101134e-08 -1.0722219e-08 -3.2301921 0 73284 -3.2301921 -3.2301921 7.0858228e-09 1.3772436e-08 8.8611632e-09 -1.3761302e-09 -3.2301921 0 Loop time of 12.3284 on 1 procs for 1132 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23016443153 -3.23019213086 -3.23019213086 Force two-norm initial, final = 0.0130067 2.37394e-11 Force max component initial, final = 0.01137 1.98371e-11 Final line search alpha, max atom move = 1 1.98371e-11 Iterations, force evaluations = 1132 2257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.2 | 11.2 | 11.2 | 0.0 | 90.85 Neigh | 0.0031319 | 0.0031319 | 0.0031319 | 0.0 | 0.03 Comm | 0.24119 | 0.24119 | 0.24119 | 0.0 | 1.96 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0026476 | 0.0026476 | 0.0026476 | 0.0 | 0.02 Other | | 0.8806 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 73284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73284 -3.2296203 -3.2296203 1.855837 -1.3356427 1.8655133 5.0376404 -3.2296203 0 73300 -3.2296304 -3.2296304 -0.16412544 0.6133079 -0.27859964 -0.82708458 -3.2296304 0 73400 -3.2296317 -3.2296317 0.010354605 0.051245833 -0.018683205 -0.0014988117 -3.2296317 0 73500 -3.2296317 -3.2296317 0.00013583697 -0.001556135 -0.0015656033 0.0035292493 -3.2296317 0 73600 -3.2296317 -3.2296317 -8.8832368e-06 -2.2498592e-05 2.6231143e-06 -6.7742324e-06 -3.2296317 0 73658 -3.2296317 -3.2296317 -4.1719493e-08 5.7257909e-07 -1.2692699e-06 5.7153235e-07 -3.2296317 0 Loop time of 4.05809 on 1 procs for 374 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22962031313 -3.22963170988 -3.22963170988 Force two-norm initial, final = 0.00821952 6.13138e-09 Force max component initial, final = 0.00725557 1.82826e-09 Final line search alpha, max atom move = 0.5 9.14128e-10 Iterations, force evaluations = 374 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.721 | 3.721 | 3.721 | 0.0 | 91.69 Neigh | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.04 Comm | 0.13303 | 0.13303 | 0.13303 | 0.0 | 3.28 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.02 Other | | 0.2015 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73658 -3.229411 -3.229411 0.72487528 -0.50095615 0.72069891 1.9548831 -3.229411 0 73700 -3.2294127 -3.2294127 -0.061818399 0.015617888 0.010983437 -0.21205652 -3.2294127 0 73800 -3.2294127 -3.2294127 -0.00096766573 -0.00067183881 -0.0019247305 -0.00030642787 -3.2294127 0 73900 -3.2294127 -3.2294127 -0.00092535274 -0.00028000521 -0.0022634148 -0.0002326382 -3.2294127 0 73982 -3.2294127 -3.2294127 -1.9589717e-05 -1.6964827e-05 -3.3385455e-05 -8.4188683e-06 -3.2294127 0 Loop time of 3.57293 on 1 procs for 324 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22941097908 -3.22941273281 -3.22941273281 Force two-norm initial, final = 0.00318355 7.56076e-08 Force max component initial, final = 0.00281585 4.80908e-08 Final line search alpha, max atom move = 1 4.80908e-08 Iterations, force evaluations = 324 647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1929 | 3.1929 | 3.1929 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09815 | 0.09815 | 0.09815 | 0.0 | 2.75 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.02 Other | | 0.281 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24957 ave 24957 max 24957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24957 Ave neighs/atom = 215.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73982 -3.2295423 -3.2295423 -0.40905853 0.30027025 -0.39299791 -1.1344479 -3.2295423 0 74000 -3.2295429 -3.2295429 -0.03089182 0.028401587 -0.015659371 -0.10541768 -3.2295429 0 74100 -3.2295429 -3.2295429 6.3343896e-06 -0.00058660853 5.3819568e-05 0.00055179213 -3.2295429 0 74200 -3.2295429 -3.2295429 0.0004586074 5.8324738e-05 0.0001138513 0.0012036462 -3.2295429 0 74300 -3.2295429 -3.2295429 7.0127227e-07 8.5480168e-07 1.4290195e-07 1.1061132e-06 -3.2295429 0 74334 -3.2295429 -3.2295429 -3.2979227e-09 7.7364135e-08 3.5643215e-08 -1.2290112e-07 -3.2295429 0 Loop time of 3.83601 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 = -3.22954233897 -3.22954292688 -3.22954292688 Force two-norm initial, final = 0.0018373 6.69197e-10 Force max component initial, final = 0.00163415 1.77037e-10 Final line search alpha, max atom move = 0.5 8.85186e-11 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4765 | 3.4765 | 3.4765 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10341 | 0.10341 | 0.10341 | 0.0 | 2.70 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.017011 | 0.017011 | 0.017011 | 0.0 | 0.44 Other | | 0.2389 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74334 -3.23001 -3.23001 -1.5212184 1.0797679 -1.4885199 -4.1549031 -3.23001 0 74400 -3.2300179 -3.2300179 0.10614082 0.1183673 0.13508472 0.064970431 -3.2300179 0 74500 -3.230018 -3.230018 -0.014229693 -0.017616177 -0.019739262 -0.0053336387 -3.230018 0 74600 -3.230018 -3.230018 0.0071768909 0.0067977627 0.0079543775 0.0067785325 -3.230018 0 74700 -3.230018 -3.230018 -0.00011455437 0.00015613691 4.0137539e-05 -0.00053993756 -3.230018 0 74800 -3.230018 -3.230018 -9.4629539e-05 -0.00018820125 -5.5393391e-05 -4.0293979e-05 -3.230018 0 74900 -3.230018 -3.230018 1.738976e-05 5.22193e-05 -9.3945461e-05 9.3895442e-05 -3.230018 0 74941 -3.230018 -3.230018 0.00025931483 0.00011177518 0.00036429894 0.00030187038 -3.230018 0 Loop time of 6.59535 on 1 procs for 607 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23001004449 -3.23001800229 -3.23001800229 Force two-norm initial, final = 0.00674383 7.1285e-07 Force max component initial, final = 0.00598491 5.24713e-07 Final line search alpha, max atom move = 1 5.24713e-07 Iterations, force evaluations = 607 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9577 | 5.9577 | 5.9577 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13227 | 0.13227 | 0.13227 | 0.0 | 2.01 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.0013282 | 0.0013282 | 0.0013282 | 0.0 | 0.02 Other | | 0.5038 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74941 -3.230797 -3.230797 -2.5192685 1.8938223 -2.5661144 -6.8855134 -3.230797 0 75000 -3.2308183 -3.2308183 -0.49097196 -0.2001375 -0.68419508 -0.58858331 -3.2308183 0 75100 -3.2308193 -3.2308193 -0.0029046767 -0.015356617 -0.0069662715 0.013608859 -3.2308193 0 75200 -3.2308193 -3.2308193 0.019057499 0.013953514 0.020031094 0.023187889 -3.2308193 0 75300 -3.2308193 -3.2308193 1.1617401e-05 -1.0254623e-05 3.0511129e-05 1.4595696e-05 -3.2308193 0 75400 -3.2308193 -3.2308193 1.3117406e-05 2.0195289e-05 5.12036e-06 1.4036568e-05 -3.2308193 0 75428 -3.2308193 -3.2308193 9.2220322e-07 -4.0171591e-08 2.0479505e-06 7.5883072e-07 -3.2308193 0 Loop time of 5.30931 on 1 procs for 487 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 = -3.23079703572 -3.23081930112 -3.23081930112 Force two-norm initial, final = 0.0112601 5.28519e-09 Force max component initial, final = 0.00991734 2.94935e-09 Final line search alpha, max atom move = 0.5 1.47467e-09 Iterations, force evaluations = 487 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.701 | 4.701 | 4.701 | 0.0 | 88.54 Neigh | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.03 Comm | 0.08998 | 0.08998 | 0.08998 | 0.0 | 1.69 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.02 Other | | 0.5155 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75428 -3.2318649 -3.2318649 -3.3476905 2.7463316 -3.632559 -9.1568442 -3.2318649 0 75500 -3.2319027 -3.2319027 0.23179414 0.30985725 0.59371265 -0.20818748 -3.2319027 0 75600 -3.2319046 -3.2319046 -0.018291443 0.19458838 0.098976842 -0.34843955 -3.2319046 0 75700 -3.2319049 -3.2319049 -0.054741394 0.0043996983 -0.080659025 -0.087964856 -3.2319049 0 75800 -3.2319049 -3.2319049 0.024980927 0.019343203 -0.013445484 0.069045063 -3.2319049 0 75900 -3.2319049 -3.2319049 0.0043232052 -0.0026030366 0.012111319 0.0034613335 -3.2319049 0 76000 -3.2319049 -3.2319049 0.00050472448 0.00065560569 0.00048509741 0.00037347035 -3.2319049 0 76100 -3.2319049 -3.2319049 0.00066155255 0.00068348992 0.00056454647 0.00073662126 -3.2319049 0 76132 -3.2319049 -3.2319049 7.3908219e-05 -2.0896762e-05 0.00017911398 6.3507438e-05 -3.2319049 0 Loop time of 7.72706 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 = -3.23186489185 -3.23190492142 -3.23190492142 Force two-norm initial, final = 0.0151662 3.37992e-07 Force max component initial, final = 0.0131869 2.57907e-07 Final line search alpha, max atom move = 0.5 1.28953e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9346 | 6.9346 | 6.9346 | 0.0 | 89.74 Neigh | 0.017893 | 0.017893 | 0.017893 | 0.0 | 0.23 Comm | 0.19911 | 0.19911 | 0.19911 | 0.0 | 2.58 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.0015712 | 0.0015712 | 0.0015712 | 0.0 | 0.02 Other | | 0.5736 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76132 -3.2331392 -3.2331392 -3.9026924 3.6512866 -4.6727794 -10.686585 -3.2331392 0 76200 -3.2331905 -3.2331905 0.55123956 0.78245924 0.77743988 0.093819542 -3.2331905 0 76300 -3.2331941 -3.2331941 0.16831617 0.23773976 0.24174409 0.025464665 -3.2331941 0 76400 -3.2331945 -3.2331945 0.040003616 0.03877182 0.056611804 0.024627224 -3.2331945 0 76500 -3.2331945 -3.2331945 -0.0051037 -0.0066761411 -0.0027570019 -0.0058779571 -3.2331945 0 76600 -3.2331945 -3.2331945 -0.0080516589 -0.003280714 -0.016037796 -0.0048364664 -3.2331945 0 76700 -3.2331945 -3.2331945 -0.00065746698 -0.0009294716 -0.00048115788 -0.00056177147 -3.2331945 0 76800 -3.2331945 -3.2331945 -0.00023747187 -0.00032526048 -0.00016188118 -0.00022527394 -3.2331945 0 76842 -3.2331945 -3.2331945 6.229102e-07 9.34357e-07 5.6488389e-07 3.694897e-07 -3.2331945 0 Loop time of 7.78855 on 1 procs for 710 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 = -3.2331391729 -3.23319450092 -3.23319450092 Force two-norm initial, final = 0.0181034 2.43704e-08 Force max component initial, final = 0.015387 5.14931e-09 Final line search alpha, max atom move = 0.5 2.57465e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.122 | 7.122 | 7.122 | 0.0 | 91.44 Neigh | 0.055324 | 0.055324 | 0.055324 | 0.0 | 0.71 Comm | 0.13842 | 0.13842 | 0.13842 | 0.0 | 1.78 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0015736 | 0.0015736 | 0.0015736 | 0.0 | 0.02 Other | | 0.4709 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 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 : 76842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76842 -3.2344872 -3.2344872 -4.0186015 4.6203696 -5.634423 -11.041751 -3.2344872 0 76900 -3.2345422 -3.2345422 -0.089007077 -0.24115793 0.69522459 -0.72108789 -3.2345422 0 77000 -3.2345463 -3.2345463 -0.13266805 -0.45674495 0.078843756 -0.020102968 -3.2345463 0 77100 -3.2345471 -3.2345471 0.078564779 0.080405407 0.022658374 0.13263056 -3.2345471 0 77200 -3.2345472 -3.2345472 0.0547558 0.052669136 0.058056807 0.053541456 -3.2345472 0 77300 -3.2345472 -3.2345472 0.00087215263 0.0030830677 -0.0089127727 0.0084461629 -3.2345472 0 77400 -3.2345472 -3.2345472 0.00016460053 0.00022410421 -0.00015790044 0.00042759784 -3.2345472 0 77500 -3.2345472 -3.2345472 5.7561146e-05 0.00010116855 -8.3472746e-05 0.00015498763 -3.2345472 0 77562 -3.2345472 -3.2345472 2.7005421e-06 3.5287224e-06 2.5976156e-06 1.9752882e-06 -3.2345472 0 Loop time of 7.90101 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23448720804 -3.23454716874 -3.23454716874 Force two-norm initial, final = 0.0195511 1.45617e-08 Force max component initial, final = 0.0158949 5.07771e-09 Final line search alpha, max atom move = 0.5 2.53885e-09 Iterations, force evaluations = 720 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1144 | 7.1144 | 7.1144 | 0.0 | 90.04 Neigh | 0.022669 | 0.022669 | 0.022669 | 0.0 | 0.29 Comm | 0.24063 | 0.24063 | 0.24063 | 0.0 | 3.05 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0016272 | 0.0016272 | 0.0016272 | 0.0 | 0.02 Other | | 0.5215 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 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 : 77562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77562 -3.235695 -3.235695 -3.4988537 5.5932471 -6.4195739 -9.6702342 -3.235695 0 77600 -3.2357388 -3.2357388 0.49640979 -0.20521183 1.4186375 0.27580374 -3.2357388 0 77700 -3.2357417 -3.2357417 0.16673913 0.31104634 -0.080020393 0.26919145 -3.2357417 0 77800 -3.2357419 -3.2357419 0.043456099 0.019807522 0.095319081 0.015241694 -3.2357419 0 77900 -3.2357419 -3.2357419 0.013056478 0.021008031 -0.0081253491 0.026286752 -3.2357419 0 78000 -3.235742 -3.235742 -0.0037535098 -0.0091526762 0.0013585778 -0.003466431 -3.235742 0 78100 -3.235742 -3.235742 -0.00034905147 0.000112027 -0.00077293775 -0.00038624367 -3.235742 0 78200 -3.235742 -3.235742 -6.0084604e-06 3.4060804e-07 -1.3116766e-05 -5.2492226e-06 -3.235742 0 78271 -3.235742 -3.235742 3.1553468e-09 1.0641146e-08 -5.144988e-08 5.0274774e-08 -3.235742 0 Loop time of 7.79527 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 = -3.235694982 -3.23574195745 -3.23574195745 Force two-norm initial, final = 0.0189502 2.31893e-09 Force max component initial, final = 0.0139176 4.83379e-10 Final line search alpha, max atom move = 0.5 2.4169e-10 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1698 | 7.1698 | 7.1698 | 0.0 | 91.98 Neigh | 0.021106 | 0.021106 | 0.021106 | 0.0 | 0.27 Comm | 0.15482 | 0.15482 | 0.15482 | 0.0 | 1.99 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.034184 | 0.034184 | 0.034184 | 0.0 | 0.44 Other | | 0.415 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 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 : 78271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78271 -3.2364616 -3.2364616 -2.1481978 6.4405531 -6.882229 -6.0029177 -3.2364616 0 78300 -3.2364791 -3.2364791 -0.22597096 -0.55897644 0.61801506 -0.73695151 -3.2364791 0 78400 -3.2364809 -3.2364809 -0.057953362 -0.33020509 -0.064472147 0.22081715 -3.2364809 0 78500 -3.2364813 -3.2364813 0.047491949 0.10243182 0.05497367 -0.014929642 -3.2364813 0 78600 -3.2364813 -3.2364813 -0.023294029 -0.01343705 -0.029693866 -0.02675117 -3.2364813 0 78700 -3.2364813 -3.2364813 -0.024342013 -0.013426677 -0.015331228 -0.044268135 -3.2364813 0 78800 -3.2364813 -3.2364813 0.00026637707 2.130788e-05 6.7517222e-05 0.00071030611 -3.2364813 0 78900 -3.2364813 -3.2364813 -0.0001311064 -4.9551619e-05 -5.3806708e-05 -0.00028996088 -3.2364813 0 78974 -3.2364813 -3.2364813 4.5638068e-07 -1.0040799e-06 -1.0108225e-06 3.3840445e-06 -3.2364813 0 Loop time of 7.69233 on 1 procs for 703 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 = -3.23646164118 -3.23648132027 -3.23648132027 Force two-norm initial, final = 0.0162644 8.68454e-09 Force max component initial, final = 0.00990324 4.86971e-09 Final line search alpha, max atom move = 0.5 2.43485e-09 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9299 | 6.9299 | 6.9299 | 0.0 | 90.09 Neigh | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.02 Comm | 0.17459 | 0.17459 | 0.17459 | 0.0 | 2.27 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0015965 | 0.0015965 | 0.0015965 | 0.0 | 0.02 Other | | 0.5844 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78974 -3.2364459 -3.2364459 0.1331172 6.9649178 -6.8444414 0.2788752 -3.2364459 0 79000 -3.2364485 -3.2364485 0.00094291309 0.0015946883 0.0019773696 -0.00074331869 -3.2364485 0 79100 -3.2364485 -3.2364485 -0.00010802175 -4.0565752e-05 -0.00022513523 -5.8364277e-05 -3.2364485 0 79200 -3.2364485 -3.2364485 -8.6094774e-06 -4.7852324e-05 6.3668376e-06 1.5657055e-05 -3.2364485 0 79222 -3.2364485 -3.2364485 -3.7445907e-06 -1.2366533e-05 1.0750719e-06 5.7689382e-08 -3.2364485 0 Loop time of 2.70544 on 1 procs for 248 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23644588437 -3.23644850819 -3.23644850819 Force two-norm initial, final = 0.0140562 1.79295e-08 Force max component initial, final = 0.0100211 1.77885e-08 Final line search alpha, max atom move = 1 1.77885e-08 Iterations, force evaluations = 248 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4196 | 2.4196 | 2.4196 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04512 | 0.04512 | 0.04512 | 0.0 | 1.67 Output | 0.020485 | 0.020485 | 0.020485 | 0.0 | 0.76 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.02 Other | | 0.2197 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79222 -3.2353926 -3.2353926 3.1391437 6.8912072 -6.2163331 8.7425571 -3.2353926 0 79300 -3.2354286 -3.2354286 0.28640681 0.22646065 0.2850658 0.34769398 -3.2354286 0 79400 -3.2354289 -3.2354289 -0.0016584347 0.010828511 0.027534774 -0.043338589 -3.2354289 0 79500 -3.2354289 -3.2354289 0.00014003349 0.00011626945 0.0002233523 8.0478727e-05 -3.2354289 0 79576 -3.2354289 -3.2354289 -1.8482303e-06 1.7114387e-05 -8.3092128e-06 -1.4349865e-05 -3.2354289 0 Loop time of 3.85353 on 1 procs for 354 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23539263666 -3.23542893999 -3.23542893999 Force two-norm initial, final = 0.0186884 4.06786e-08 Force max component initial, final = 0.0125789 2.46234e-08 Final line search alpha, max atom move = 0.5 1.23117e-08 Iterations, force evaluations = 354 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6021 | 3.6021 | 3.6021 | 0.0 | 93.48 Neigh | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.04 Comm | 0.0667 | 0.0667 | 0.0667 | 0.0 | 1.73 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.02 Other | | 0.1823 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79576 -3.233291 -3.233291 6.3224673 6.1070324 -5.0680784 17.928448 -3.233291 0 79600 -3.2334182 -3.2334182 -0.48109895 -0.32763851 -0.98456016 -0.13109819 -3.2334182 0 79700 -3.2334298 -3.2334298 -0.14171099 -0.2901599 -0.40264949 0.26767643 -3.2334298 0 79800 -3.2334303 -3.2334303 -0.02744951 0.010508238 -0.03587116 -0.056985609 -3.2334303 0 79900 -3.2334303 -3.2334303 0.039847839 0.067871894 0.030472092 0.021199531 -3.2334303 0 80000 -3.2334304 -3.2334304 -0.029622763 -0.016806653 -0.055192077 -0.016869558 -3.2334304 0 80100 -3.2334304 -3.2334304 -0.00056558661 0.0014125138 -0.0016978989 -0.0014113748 -3.2334304 0 80200 -3.2334304 -3.2334304 9.1967246e-05 0.00030123805 -2.5791667e-05 4.5535159e-07 -3.2334304 0 80282 -3.2334304 -3.2334304 -2.9752965e-09 1.7092707e-08 2.8511339e-08 -5.4529936e-08 -3.2334304 0 Loop time of 7.71147 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23329099832 -3.23343036139 -3.23343036139 Force two-norm initial, final = 0.0291393 7.49991e-09 Force max component initial, final = 0.0257995 1.37134e-09 Final line search alpha, max atom move = 0.5 6.85669e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1028 | 7.1028 | 7.1028 | 0.0 | 92.11 Neigh | 0.020178 | 0.020178 | 0.020178 | 0.0 | 0.26 Comm | 0.11723 | 0.11723 | 0.11723 | 0.0 | 1.52 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.001514 | 0.001514 | 0.001514 | 0.0 | 0.02 Other | | 0.4694 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 80282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80282 -3.2304163 -3.2304163 8.9811476 4.7317166 -3.6849932 25.89672 -3.2304163 0 80300 -3.2306666 -3.2306666 2.1358295 4.5165988 -0.82989998 2.7207897 -3.2306666 0 80400 -3.230689 -3.230689 -0.053002711 -0.37795082 -0.60836296 0.82730565 -3.230689 0 80500 -3.2306923 -3.2306923 -0.081858217 0.060071849 0.0092404752 -0.31488698 -3.2306923 0 80600 -3.2306925 -3.2306925 0.069342867 0.046356313 0.042300643 0.11937164 -3.2306925 0 80700 -3.2306925 -3.2306925 -0.035219149 0.0095812258 0.052888578 -0.16812725 -3.2306925 0 80800 -3.2306925 -3.2306925 0.013365198 -0.018264528 0.043885461 0.014474662 -3.2306925 0 80900 -3.2306925 -3.2306925 -0.0032304116 -0.0059363193 -0.0054234013 0.0016684858 -3.2306925 0 81000 -3.2306925 -3.2306925 -0.00025319736 -0.00039898369 -7.4017711e-05 -0.00028659068 -3.2306925 0 81081 -3.2306925 -3.2306925 0.00011629176 7.3235038e-05 0.00021744051 5.8199719e-05 -3.2306925 0 Loop time of 8.80583 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23041634597 -3.23069253184 -3.23069253184 Force two-norm initial, final = 0.039654 4.07465e-07 Force max component initial, final = 0.0372775 3.1317e-07 Final line search alpha, max atom move = 1 3.1317e-07 Iterations, force evaluations = 799 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0221 | 8.0221 | 8.0221 | 0.0 | 91.10 Neigh | 0.038991 | 0.038991 | 0.038991 | 0.0 | 0.44 Comm | 0.22477 | 0.22477 | 0.22477 | 0.0 | 2.55 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.018051 | 0.018051 | 0.018051 | 0.0 | 0.20 Other | | 0.5016 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 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 : 81081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81081 -3.227185 -3.227185 10.615682 3.111481 -2.3839166 31.119483 -3.227185 0 81100 -3.2275337 -3.2275337 -4.76419 -10.149013 -3.1430054 -1.0005518 -3.2275337 0 81200 -3.2275677 -3.2275677 -0.26943152 0.012124563 -0.71225777 -0.10816134 -3.2275677 0 81300 -3.2275693 -3.2275693 -0.085148898 -0.13332095 -0.041113996 -0.081011746 -3.2275693 0 81400 -3.2275693 -3.2275693 0.0056900231 -0.042921505 0.04040412 0.019587454 -3.2275693 0 81500 -3.2275694 -3.2275694 0.014888354 -0.0046763205 0.03018648 0.019154903 -3.2275694 0 81600 -3.2275694 -3.2275694 0.016190413 0.013883639 0.0048729921 0.029814608 -3.2275694 0 81700 -3.2275694 -3.2275694 0.0054060544 0.013503723 -0.0019278806 0.0046423212 -3.2275694 0 81799 -3.2275694 -3.2275694 1.3631952e-05 -0.00033097342 2.1574314e-05 0.00035029496 -3.2275694 0 Loop time of 7.85504 on 1 procs for 718 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2271850211 -3.22756940384 -3.22756940384 Force two-norm initial, final = 0.0468204 1.09692e-06 Force max component initial, final = 0.0448157 5.04408e-07 Final line search alpha, max atom move = 1 5.04408e-07 Iterations, force evaluations = 718 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1491 | 7.1491 | 7.1491 | 0.0 | 91.01 Neigh | 0.004719 | 0.004719 | 0.004719 | 0.0 | 0.06 Comm | 0.21558 | 0.21558 | 0.21558 | 0.0 | 2.74 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.02 Other | | 0.4838 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81799 -3.2239608 -3.2239608 11.157398 1.6060388 -1.3629763 33.229133 -3.2239608 0 81800 -3.2239818 -3.2239818 -6.908237 -7.9334722 -8.4592264 -4.3320125 -3.2239818 0 81900 -3.2243887 -3.2243887 -0.10280702 -0.045494154 -0.072753185 -0.19017372 -3.2243887 0 82000 -3.2243891 -3.2243891 0.1554763 0.24310999 0.066792954 0.15652595 -3.2243891 0 82100 -3.2243891 -3.2243891 -0.0043225843 -0.0013977845 -0.0076132822 -0.0039566861 -3.2243891 0 82200 -3.2243891 -3.2243891 -0.0021836475 -0.0038241393 -0.00084409679 -0.0018827064 -3.2243891 0 82300 -3.2243891 -3.2243891 -0.00015800781 3.1931989e-05 7.7579037e-05 -0.00058353445 -3.2243891 0 82400 -3.2243891 -3.2243891 0.00034825566 0.00032284435 0.00061139264 0.00011052999 -3.2243891 0 82500 -3.2243891 -3.2243891 1.700406e-05 -3.0281846e-06 3.1346136e-05 2.269423e-05 -3.2243891 0 82509 -3.2243891 -3.2243891 -6.1662466e-06 9.6283136e-06 -1.5276075e-05 -1.2850978e-05 -3.2243891 0 Loop time of 7.73907 on 1 procs for 710 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 = -3.22396081843 -3.22438914874 -3.22438914874 Force two-norm initial, final = 0.0496902 3.53345e-08 Force max component initial, final = 0.0478807 2.20246e-08 Final line search alpha, max atom move = 0.5 1.10123e-08 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9259 | 6.9259 | 6.9259 | 0.0 | 89.49 Neigh | 0.020161 | 0.020161 | 0.020161 | 0.0 | 0.26 Comm | 0.18649 | 0.18649 | 0.18649 | 0.0 | 2.41 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.001539 | 0.001539 | 0.001539 | 0.0 | 0.02 Other | | 0.6047 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 82509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82509 -3.22097 -3.22097 10.851125 0.44580722 -0.65810276 32.765672 -3.22097 0 82600 -3.2213789 -3.2213789 -0.52808117 -0.80526912 0.67822713 -1.4572015 -3.2213789 0 82700 -3.221382 -3.221382 0.0091295631 0.049371622 -0.023392106 0.0014091732 -3.221382 0 82800 -3.2213821 -3.2213821 0.042555742 0.15274204 -0.040301677 0.015226866 -3.2213821 0 82900 -3.2213822 -3.2213822 0.00095863573 -0.00011421733 0.00064270369 0.0023474208 -3.2213822 0 83000 -3.2213822 -3.2213822 -0.00065082917 -0.00023366322 -0.0012979882 -0.00042083609 -3.2213822 0 83009 -3.2213822 -3.2213822 0.00033738399 0.0008252242 3.8992061e-05 0.00014793571 -3.2213822 0 Loop time of 5.46216 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22096995055 -3.22138215865 -3.22138215865 Force two-norm initial, final = 0.0488892 1.21326e-06 Force max component initial, final = 0.0472424 1.19074e-06 Final line search alpha, max atom move = 1 1.19074e-06 Iterations, force evaluations = 500 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9675 | 4.9675 | 4.9675 | 0.0 | 90.94 Neigh | 0.0031252 | 0.0031252 | 0.0031252 | 0.0 | 0.06 Comm | 0.13959 | 0.13959 | 0.13959 | 0.0 | 2.56 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.02 Other | | 0.3506 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83009 -3.218318 -3.218318 10.004301 -0.33281336 -0.22045241 30.56617 -3.218318 0 83100 -3.2186692 -3.2186692 -0.08960122 0.22340625 -0.060181255 -0.43202865 -3.2186692 0 83200 -3.2186733 -3.2186733 -0.04900769 0.15838043 -0.21591203 -0.08949147 -3.2186733 0 83300 -3.2186754 -3.2186754 -0.23072829 -0.1233041 -0.28365311 -0.28522766 -3.2186754 0 83400 -3.2186764 -3.2186764 0.1654263 0.1780277 0.33330478 -0.015053596 -3.2186764 0 83500 -3.2186768 -3.2186768 -0.037929442 -0.03113737 -0.015260997 -0.06738996 -3.2186768 0 83600 -3.2186768 -3.2186768 0.023353264 0.021706663 0.029622146 0.018730983 -3.2186768 0 83700 -3.2186768 -3.2186768 0.0030773605 0.0018066394 -0.0020476682 0.0094731103 -3.2186768 0 83800 -3.2186768 -3.2186768 -0.0011757773 -0.0051914832 -0.0034204608 0.005084612 -3.2186768 0 83900 -3.2186768 -3.2186768 1.4334028e-06 -2.1604291e-05 -1.3408602e-05 3.9313101e-05 -3.2186768 0 84000 -3.2186768 -3.2186768 1.2257681e-05 5.8621378e-06 8.4310811e-06 2.2479823e-05 -3.2186768 0 84071 -3.2186768 -3.2186768 -6.8245228e-09 3.1225572e-07 7.7306898e-08 -4.1003619e-07 -3.2186768 0 Loop time of 11.598 on 1 procs for 1062 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 = -3.2183179612 -3.21867684973 -3.21867684973 Force two-norm initial, final = 0.0455747 1.06338e-09 Force max component initial, final = 0.0440995 5.91569e-10 Final line search alpha, max atom move = 0.5 2.95784e-10 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.351 | 10.351 | 10.351 | 0.0 | 89.25 Neigh | 0.0031917 | 0.0031917 | 0.0031917 | 0.0 | 0.03 Comm | 0.35516 | 0.35516 | 0.35516 | 0.0 | 3.06 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0024691 | 0.0024691 | 0.0024691 | 0.0 | 0.02 Other | | 0.8855 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84071 -3.2160363 -3.2160363 8.8809809 -0.78164673 0.032824457 27.391765 -3.2160363 0 84100 -3.216302 -3.216302 -2.5285834 -4.9310588 -1.6922678 -0.96242356 -3.216302 0 84200 -3.2163257 -3.2163257 0.12110905 0.082232271 0.17077722 0.11031764 -3.2163257 0 84300 -3.2163265 -3.2163265 0.17256391 0.29500164 0.22080717 0.0018829304 -3.2163265 0 84400 -3.2163267 -3.2163267 -0.093380931 -0.10518234 -0.077656434 -0.097304015 -3.2163267 0 84500 -3.2163267 -3.2163267 -0.0043299851 -0.019116034 0.0040761441 0.0020499344 -3.2163267 0 84600 -3.2163267 -3.2163267 -0.0045407032 0.0010198207 -0.0070103737 -0.0076315565 -3.2163267 0 84700 -3.2163267 -3.2163267 -0.00028511805 -0.00044128859 -0.00038980246 -2.4263106e-05 -3.2163267 0 84777 -3.2163267 -3.2163267 -7.0629404e-08 -2.2174111e-05 1.82311e-05 3.731123e-06 -3.2163267 0 Loop time of 7.68503 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21603633462 -3.21632672161 -3.21632672161 Force two-norm initial, final = 0.0408364 2.01659e-07 Force max component initial, final = 0.0395446 3.72667e-08 Final line search alpha, max atom move = 0.5 1.86333e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0099 | 7.0099 | 7.0099 | 0.0 | 91.22 Neigh | 0.0031488 | 0.0031488 | 0.0031488 | 0.0 | 0.04 Comm | 0.17462 | 0.17462 | 0.17462 | 0.0 | 2.27 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 0.02 Other | | 0.4955 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84777 -3.2141176 -3.2141176 7.6522209 -0.98121808 0.1518073 23.786074 -3.2141176 0 84800 -3.2143221 -3.2143221 0.59151139 0.31355531 0.78153263 0.67944623 -3.2143221 0 84900 -3.2143391 -3.2143391 0.19576242 0.095844604 0.092926614 0.39851605 -3.2143391 0 85000 -3.2143392 -3.2143392 -0.0016853783 -0.0066976507 -0.0069901275 0.0086316432 -3.2143392 0 85100 -3.2143392 -3.2143392 -0.0013083118 -0.00085009651 -0.00090035423 -0.0021744847 -3.2143392 0 85130 -3.2143392 -3.2143392 1.4081548e-05 9.3610978e-05 0.00011799542 -0.00016936176 -3.2143392 0 Loop time of 3.8525 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 = -3.2141175853 -3.21433916274 -3.21433916274 Force two-norm initial, final = 0.0354638 4.72828e-07 Force max component initial, final = 0.0343595 2.44649e-07 Final line search alpha, max atom move = 0.5 1.22324e-07 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3734 | 3.3734 | 3.3734 | 0.0 | 87.56 Neigh | 0.037405 | 0.037405 | 0.037405 | 0.0 | 0.97 Comm | 0.091504 | 0.091504 | 0.091504 | 0.0 | 2.38 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.02 Other | | 0.3492 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85130 -3.2125379 -3.2125379 6.4097948 -1.0158044 0.19227102 20.052918 -3.2125379 0 85200 -3.2126969 -3.2126969 -0.12108628 -0.1585433 0.029246026 -0.23396158 -3.2126969 0 85300 -3.2126979 -3.2126979 0.0065887799 0.054496887 -0.05713387 0.022403323 -3.2126979 0 85400 -3.2126979 -3.2126979 0.011940632 -0.0052966189 0.028201768 0.012916748 -3.2126979 0 85500 -3.2126979 -3.2126979 2.8523047e-05 -8.0145591e-05 -2.8613359e-05 0.00019432809 -3.2126979 0 85600 -3.2126979 -3.2126979 -3.2685381e-06 -5.0258546e-06 -2.2520963e-06 -2.5276636e-06 -3.2126979 0 85700 -3.2126979 -3.2126979 -1.0188331e-05 -2.3468807e-06 -1.8272629e-05 -9.9454829e-06 -3.2126979 0 85720 -3.2126979 -3.2126979 -5.8936829e-06 -1.1567638e-05 -1.2625483e-06 -4.8508621e-06 -3.2126979 0 Loop time of 6.3841 on 1 procs for 590 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 = -3.21253791088 -3.21269794578 -3.21269794578 Force two-norm initial, final = 0.0299032 1.83917e-08 Force max component initial, final = 0.0289823 1.6727e-08 Final line search alpha, max atom move = 1 1.6727e-08 Iterations, force evaluations = 590 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8134 | 5.8134 | 5.8134 | 0.0 | 91.06 Neigh | 0.004703 | 0.004703 | 0.004703 | 0.0 | 0.07 Comm | 0.11569 | 0.11569 | 0.11569 | 0.0 | 1.81 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.017566 | 0.017566 | 0.017566 | 0.0 | 0.28 Other | | 0.4325 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85720 -3.2112691 -3.2112691 5.2170179 -0.93570152 0.1985156 16.38824 -3.2112691 0 85800 -3.2113763 -3.2113763 0.20616276 -0.020755857 -0.15089207 0.7901362 -3.2113763 0 85900 -3.2113779 -3.2113779 0.0104201 -0.033075907 0.036029617 0.028306588 -3.2113779 0 86000 -3.2113779 -3.2113779 -0.0033720239 -0.013277442 -0.062469438 0.065630809 -3.2113779 0 86100 -3.2113779 -3.2113779 -0.00089255354 -0.0029574653 -0.0037504015 0.0040302062 -3.2113779 0 86200 -3.2113779 -3.2113779 -0.00018937572 0.00016322669 -3.1278481e-05 -0.00070007536 -3.2113779 0 86300 -3.2113779 -3.2113779 0.00033406622 0.00019050534 0.00048642463 0.00032526869 -3.2113779 0 86400 -3.2113779 -3.2113779 -8.6966776e-06 -2.4402935e-05 -1.7439497e-06 5.6852151e-08 -3.2113779 0 86436 -3.2113779 -3.2113779 -1.6798432e-08 3.6536663e-08 -3.2709148e-08 -5.4222812e-08 -3.2113779 0 Loop time of 7.80519 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 = -3.21126913112 -3.21137794769 -3.21137794769 Force two-norm initial, final = 0.0244424 1.84277e-09 Force max component initial, final = 0.0236968 4.17537e-10 Final line search alpha, max atom move = 0.5 2.08769e-10 Iterations, force evaluations = 716 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9507 | 6.9507 | 6.9507 | 0.0 | 89.05 Neigh | 0.037382 | 0.037382 | 0.037382 | 0.0 | 0.48 Comm | 0.19985 | 0.19985 | 0.19985 | 0.0 | 2.56 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0015705 | 0.0015705 | 0.0015705 | 0.0 | 0.02 Other | | 0.6154 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86436 -3.2102846 -3.2102846 4.0918903 -0.77820955 0.17632229 12.877558 -3.2102846 0 86500 -3.210349 -3.210349 -0.32482675 0.067264599 -0.68287972 -0.35886514 -3.210349 0 86600 -3.2103528 -3.2103528 0.26743475 0.035375492 0.28974978 0.47717898 -3.2103528 0 86700 -3.2103531 -3.2103531 0.011366558 0.083995196 -0.045359946 -0.0045355779 -3.2103531 0 86800 -3.2103531 -3.2103531 -0.036405091 -0.025191103 -0.036766365 -0.047257804 -3.2103531 0 86900 -3.2103531 -3.2103531 -0.00074682476 -0.0010864933 -0.0010882094 -6.5771586e-05 -3.2103531 0 87000 -3.2103531 -3.2103531 0.00013198141 0.00012839711 0.00018786043 7.9686691e-05 -3.2103531 0 87100 -3.2103531 -3.2103531 -1.5861675e-05 -2.04152e-05 -1.2169593e-05 -1.5000231e-05 -3.2103531 0 87152 -3.2103531 -3.2103531 -1.928428e-08 -4.4508497e-08 1.6690266e-08 -3.0034608e-08 -3.2103531 0 Loop time of 7.76034 on 1 procs for 716 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 = -3.21028462561 -3.21035307857 -3.21035307857 Force two-norm initial, final = 0.0192072 4.79069e-10 Force max component initial, final = 0.0186278 1.20104e-10 Final line search alpha, max atom move = 0.5 6.00522e-11 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1077 | 7.1077 | 7.1077 | 0.0 | 91.59 Neigh | 0.0047836 | 0.0047836 | 0.0047836 | 0.0 | 0.06 Comm | 0.15073 | 0.15073 | 0.15073 | 0.0 | 1.94 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.034111 | 0.034111 | 0.034111 | 0.0 | 0.44 Other | | 0.4627 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87152 -3.2095614 -3.2095614 3.0112178 -0.61921835 0.13353318 9.5193387 -3.2095614 0 87200 -3.2095978 -3.2095978 0.17846269 0.088326447 0.42798703 0.01907458 -3.2095978 0 87300 -3.2095993 -3.2095993 0.10268512 0.22530111 0.057389359 0.025364881 -3.2095993 0 87400 -3.2095995 -3.2095995 0.021909967 0.0023008629 0.047479375 0.015949662 -3.2095995 0 87500 -3.2095995 -3.2095995 0.0053816772 0.0081757487 -7.2601333e-05 0.0080418841 -3.2095995 0 87600 -3.2095995 -3.2095995 0.00031132273 0.0013643337 0.0015543228 -0.0019846883 -3.2095995 0 87700 -3.2095995 -3.2095995 8.6848842e-05 0.00015020333 0.00024027104 -0.00012992784 -3.2095995 0 87800 -3.2095995 -3.2095995 1.615082e-06 2.0210366e-06 3.3086289e-06 -4.8441942e-07 -3.2095995 0 87900 -3.2095995 -3.2095995 -1.0562222e-08 -2.4574041e-08 -2.0061451e-08 1.2948825e-08 -3.2095995 0 87989 -3.2095995 -3.2095995 5.2399858e-08 5.5577722e-08 3.8621898e-08 6.2999955e-08 -3.2095995 0 Loop time of 9.09675 on 1 procs for 837 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20956136073 -3.20959949216 -3.20959949216 Force two-norm initial, final = 0.0142013 1.34024e-10 Force max component initial, final = 0.0137744 9.1162e-11 Final line search alpha, max atom move = 1 9.1162e-11 Iterations, force evaluations = 837 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.216 | 8.216 | 8.216 | 0.0 | 90.32 Neigh | 0.0031641 | 0.0031641 | 0.0031641 | 0.0 | 0.03 Comm | 0.17751 | 0.17751 | 0.17751 | 0.0 | 1.95 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0018528 | 0.0018528 | 0.0018528 | 0.0 | 0.02 Other | | 0.6979 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87989 -3.2090809 -3.2090809 1.9994916 -0.41910464 0.096848743 6.3207308 -3.2090809 0 88000 -3.2090942 -3.2090942 0.092395866 -0.15691425 0.44864848 -0.014546628 -3.2090942 0 88100 -3.2090981 -3.2090981 0.010711627 -0.0033295538 -0.017004686 0.052469121 -3.2090981 0 88200 -3.2090982 -3.2090982 -0.012529279 -0.0018033292 -0.021633893 -0.014150613 -3.2090982 0 88300 -3.2090982 -3.2090982 -0.0026935182 -0.0062769015 -0.0033171975 0.0015135444 -3.2090982 0 88360 -3.2090982 -3.2090982 5.2489982e-06 -4.6158894e-05 -5.351823e-05 0.00011542412 -3.2090982 0 Loop time of 4.06124 on 1 procs for 371 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 = -3.20908094706 -3.20909816055 -3.20909816055 Force two-norm initial, final = 0.00943113 2.19955e-07 Force max component initial, final = 0.00914828 1.6706e-07 Final line search alpha, max atom move = 0.5 8.35301e-08 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7768 | 3.7768 | 3.7768 | 0.0 | 93.00 Neigh | 0.017858 | 0.017858 | 0.017858 | 0.0 | 0.44 Comm | 0.039604 | 0.039604 | 0.039604 | 0.0 | 0.98 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.02 Other | | 0.2259 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88360 -3.2088313 -3.2088313 1.0329886 -0.22179556 0.046918581 3.2738426 -3.2088313 0 88400 -3.2088359 -3.2088359 -0.0044317253 -0.053364379 0.078844905 -0.038775702 -3.2088359 0 88500 -3.2088361 -3.2088361 0.023223669 -0.0026683417 0.034356888 0.037982462 -3.2088361 0 88600 -3.2088361 -3.2088361 -1.8555354e-05 0.00013636787 -3.4386077e-06 -0.00018859533 -3.2088361 0 88700 -3.2088361 -3.2088361 -4.4783807e-07 -1.1605372e-06 -9.5914199e-07 7.7616493e-07 -3.2088361 0 88712 -3.2088361 -3.2088361 -4.3172071e-08 -6.0424644e-07 -5.7955561e-07 1.0542858e-06 -3.2088361 0 Loop time of 3.86096 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 = -3.20883132879 -3.20883605699 -3.20883605699 Force two-norm initial, final = 0.00488621 2.72653e-09 Force max component initial, final = 0.00473916 1.52617e-09 Final line search alpha, max atom move = 0.5 7.63087e-10 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5117 | 3.5117 | 3.5117 | 0.0 | 90.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099828 | 0.099828 | 0.099828 | 0.0 | 2.59 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.02 Other | | 0.2485 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88712 -3.208806 -3.208806 0.11824801 -0.021400883 0.0019978117 0.37414711 -3.208806 0 88800 -3.208806 -3.208806 0.0064028389 0.0064832166 0.031238479 -0.018513179 -3.208806 0 88900 -3.208806 -3.208806 -0.0084311603 -0.0041768981 -0.02146572 0.00034913746 -3.208806 0 89000 -3.208806 -3.208806 -0.00036497364 0.0018399779 0.0003401449 -0.0032750438 -3.208806 0 89100 -3.208806 -3.208806 4.0055421e-05 -0.00017161157 -0.0001340331 0.00042581093 -3.208806 0 89200 -3.208806 -3.208806 -0.0013056373 -0.00150128 -0.001157291 -0.0012583409 -3.208806 0 89300 -3.208806 -3.208806 -6.8243869e-06 2.1757172e-05 -3.2714763e-06 -3.8958856e-05 -3.208806 0 89400 -3.208806 -3.208806 1.4658349e-05 2.1644873e-05 1.4584204e-05 7.745969e-06 -3.208806 0 89422 -3.208806 -3.208806 1.0303763e-06 3.9743894e-07 8.550025e-07 1.8386876e-06 -3.208806 0 Loop time of 7.61739 on 1 procs for 710 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 = -3.20880598347 -3.20880604578 -3.20880604578 Force two-norm initial, final = 0.000557818 3.97155e-09 Force max component initial, final = 0.000541656 2.66188e-09 Final line search alpha, max atom move = 0.5 1.33094e-09 Iterations, force evaluations = 710 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9242 | 6.9242 | 6.9242 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11753 | 0.11753 | 0.11753 | 0.0 | 1.54 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.02 Other | | 0.5737 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89422 -3.2090046 -3.2090046 -0.77292153 0.16890922 -0.041666699 -2.4460071 -3.2090046 0 89500 -3.2090073 -3.2090073 -0.00047067839 -0.027720149 0.028582705 -0.0022745912 -3.2090073 0 89600 -3.2090073 -3.2090073 0.0037027975 -0.0050018419 0.013967463 0.0021427713 -3.2090073 0 89700 -3.2090073 -3.2090073 -0.0061995419 -0.006952723 -0.0070760854 -0.0045698172 -3.2090073 0 89800 -3.2090073 -3.2090073 0.0010525057 -0.0010963455 0.0029662388 0.0012876237 -3.2090073 0 89900 -3.2090073 -3.2090073 -0.00033729811 -0.00051043777 -7.8911428e-05 -0.00042254512 -3.2090073 0 89975 -3.2090073 -3.2090073 -0.00016569504 -3.7597175e-05 -0.00030714811 -0.00015233984 -3.2090073 0 Loop time of 5.97588 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20900456258 -3.20900730556 -3.20900730556 Force two-norm initial, final = 0.00365146 5.15747e-07 Force max component initial, final = 0.00354114 4.44638e-07 Final line search alpha, max atom move = 1 4.44638e-07 Iterations, force evaluations = 553 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3459 | 5.3459 | 5.3459 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20766 | 0.20766 | 0.20766 | 0.0 | 3.47 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.017579 | 0.017579 | 0.017579 | 0.0 | 0.29 Other | | 0.4046 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89975 -3.2094324 -3.2094324 -1.676228 0.33475831 -0.087275236 -5.2761671 -3.2094324 0 90000 -3.2094441 -3.2094441 0.41227999 1.1173763 0.18098994 -0.061526242 -3.2094441 0 90100 -3.209445 -3.209445 0.016869171 0.035684861 0.0015844513 0.0133382 -3.209445 0 90200 -3.2094452 -3.2094452 0.042679024 0.14053484 -0.018779743 0.0062819729 -3.2094452 0 90300 -3.2094452 -3.2094452 0.010547607 0.013882427 0.029923413 -0.012163021 -3.2094452 0 90400 -3.2094452 -3.2094452 0.00093007026 -0.00027197468 0.00042539284 0.0026367926 -3.2094452 0 90500 -3.2094452 -3.2094452 0.00010087558 0.00012890563 2.9117908e-05 0.0001446032 -3.2094452 0 90600 -3.2094452 -3.2094452 1.3456574e-07 1.1125898e-07 1.9749537e-07 9.4942873e-08 -3.2094452 0 90681 -3.2094452 -3.2094452 -4.0801329e-10 -3.4989598e-10 -5.7222071e-10 -3.0192318e-10 -3.2094452 0 Loop time of 7.64689 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.20943241249 -3.2094452095 -3.2094452095 Force two-norm initial, final = 0.0078694 1.03465e-11 Force max component initial, final = 0.00763792 2.15773e-12 Final line search alpha, max atom move = 0.5 1.07887e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9119 | 6.9119 | 6.9119 | 0.0 | 90.39 Neigh | 0.001585 | 0.001585 | 0.001585 | 0.0 | 0.02 Comm | 0.15021 | 0.15021 | 0.15021 | 0.0 | 1.96 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0016308 | 0.0016308 | 0.0016308 | 0.0 | 0.02 Other | | 0.5813 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90681 -3.2101013 -3.2101013 -2.5647954 0.48948831 -0.12869618 -8.0551785 -3.2101013 0 90700 -3.2101284 -3.2101284 -0.14040456 -0.19342033 -0.048877366 -0.178916 -3.2101284 0 90800 -3.2101313 -3.2101313 -0.042346099 -0.044216187 -0.019742064 -0.063080047 -3.2101313 0 90900 -3.2101316 -3.2101316 -0.030217474 -0.058584614 -0.082687186 0.050619379 -3.2101316 0 91000 -3.2101316 -3.2101316 -0.0052335297 -0.010469013 -0.0022289383 -0.0030026373 -3.2101316 0 91100 -3.2101316 -3.2101316 0.0004581137 0.00020011126 0.00090722498 0.00026700485 -3.2101316 0 91200 -3.2101316 -3.2101316 0.00096579713 0.00024224954 0.0016266626 0.0010284793 -3.2101316 0 91300 -3.2101316 -3.2101316 0.00049619604 -4.489142e-05 0.0011277471 0.00040573245 -3.2101316 0 91395 -3.2101316 -3.2101316 -3.3947375e-07 -5.7834877e-07 8.3141239e-07 -1.2714849e-06 -3.2101316 0 Loop time of 7.69315 on 1 procs for 714 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 = -3.21010125369 -3.21013157244 -3.21013157244 Force two-norm initial, final = 0.0120129 4.30552e-08 Force max component initial, final = 0.0116592 8.40612e-09 Final line search alpha, max atom move = 0.5 4.20306e-09 Iterations, force evaluations = 714 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.875 | 6.875 | 6.875 | 0.0 | 89.37 Neigh | 0.001596 | 0.001596 | 0.001596 | 0.0 | 0.02 Comm | 0.20369 | 0.20369 | 0.20369 | 0.0 | 2.65 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.017873 | 0.017873 | 0.017873 | 0.0 | 0.23 Other | | 0.5947 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91395 -3.2110278 -3.2110278 -3.4581555 0.61972466 -0.16505914 -10.829132 -3.2110278 0 91400 -3.2110633 -3.2110633 0.044312317 -1.579454 2.0760247 -0.36363375 -3.2110633 0 91500 -3.2110829 -3.2110829 0.12498942 0.3438857 -0.20574384 0.2368264 -3.2110829 0 91600 -3.2110835 -3.2110835 0.029385053 0.040793846 0.010434584 0.036926728 -3.2110835 0 91700 -3.2110835 -3.2110835 0.028100532 0.021123645 0.036356674 0.026821276 -3.2110835 0 91800 -3.2110835 -3.2110835 0.0016002448 -0.00050275401 0.0027622424 0.0025412461 -3.2110835 0 91900 -3.2110835 -3.2110835 4.0623354e-05 -0.00035080015 0.00042923276 4.3437456e-05 -3.2110835 0 91901 -3.2110835 -3.2110835 -0.00052063384 -0.00059836333 -0.0004466218 -0.0005169164 -3.2110835 0 Loop time of 5.47872 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21102782426 -3.21108353042 -3.21108353042 Force two-norm initial, final = 0.0161481 1.31719e-06 Force max component initial, final = 0.0156708 8.6562e-07 Final line search alpha, max atom move = 1 8.6562e-07 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9471 | 4.9471 | 4.9471 | 0.0 | 90.30 Neigh | 0.017867 | 0.017867 | 0.017867 | 0.0 | 0.33 Comm | 0.13992 | 0.13992 | 0.13992 | 0.0 | 2.55 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.017422 | 0.017422 | 0.017422 | 0.0 | 0.32 Other | | 0.3561 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91901 -3.2122343 -3.2122343 -4.3698568 0.71330078 -0.19836217 -13.624509 -3.2122343 0 92000 -3.2123235 -3.2123235 -0.098647437 -0.157554 0.0040041767 -0.14239249 -3.2123235 0 92100 -3.2123237 -3.2123237 -0.0071096374 -0.022457095 -0.055321505 0.056449688 -3.2123237 0 92200 -3.2123237 -3.2123237 0.0025208886 0.0058711881 -0.0013389185 0.0030303963 -3.2123237 0 92266 -3.2123237 -3.2123237 2.5544981e-05 -6.1430905e-06 2.8454809e-05 5.4323226e-05 -3.2123237 0 Loop time of 3.93769 on 1 procs for 365 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 = -3.21223427556 -3.21232372719 -3.21232372719 Force two-norm initial, final = 0.020313 3.6325e-07 Force max component initial, final = 0.0197101 7.87495e-08 Final line search alpha, max atom move = 0.5 3.93748e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5009 | 3.5009 | 3.5009 | 0.0 | 88.91 Neigh | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.04 Comm | 0.09992 | 0.09992 | 0.09992 | 0.0 | 2.54 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.02 Other | | 0.3344 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92266 -3.2137461 -3.2137461 -5.2914224 0.75545469 -0.20483344 -16.424889 -3.2137461 0 92300 -3.2138678 -3.2138678 -0.30528955 -1.426325 1.1884896 -0.6780333 -3.2138678 0 92400 -3.2138766 -3.2138766 -0.14066174 -0.16690023 -0.58483183 0.32974683 -3.2138766 0 92500 -3.2138775 -3.2138775 -0.08981013 0.204708 -0.065578069 -0.40856032 -3.2138775 0 92600 -3.2138778 -3.2138778 -0.028633476 -0.13304739 0.048971806 -0.0018248417 -3.2138778 0 92700 -3.2138779 -3.2138779 -0.035450875 -0.060286001 -0.0016822211 -0.044384403 -3.2138779 0 92800 -3.2138779 -3.2138779 -0.0078136556 -0.010655114 -0.0045153778 -0.0082704745 -3.2138779 0 92900 -3.2138779 -3.2138779 -0.0023009067 -0.0021845847 -0.0027414999 -0.0019766355 -3.2138779 0 93000 -3.2138779 -3.2138779 0.002319632 0.0037024924 0.0035162265 -0.00025982274 -3.2138779 0 93100 -3.2138779 -3.2138779 1.795834e-05 1.5963496e-05 -7.339284e-05 0.00011130436 -3.2138779 0 93175 -3.2138779 -3.2138779 -3.1791659e-07 -4.8940082e-07 -6.137608e-08 -4.0297287e-07 -3.2138779 0 Loop time of 9.83859 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21374607971 -3.21387792471 -3.21387792471 Force two-norm initial, final = 0.0244835 1.28995e-09 Force max component initial, final = 0.0237524 7.07394e-10 Final line search alpha, max atom move = 1 7.07394e-10 Iterations, force evaluations = 909 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9056 | 8.9056 | 8.9056 | 0.0 | 90.52 Neigh | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.02 Comm | 0.24164 | 0.24164 | 0.24164 | 0.0 | 2.46 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.018247 | 0.018247 | 0.018247 | 0.0 | 0.19 Other | | 0.6712 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93175 -3.2155897 -3.2155897 -6.2134106 0.71838426 -0.18573421 -19.172882 -3.2155897 0 93200 -3.2157526 -3.2157526 0.13238898 0.22858034 -0.53679435 0.70538096 -3.2157526 0 93300 -3.2157697 -3.2157697 0.02024749 0.14106793 -0.35264073 0.27231527 -3.2157697 0 93400 -3.2157714 -3.2157714 -0.22087903 -0.26730903 -0.29464308 -0.10068498 -3.2157714 0 93500 -3.2157719 -3.2157719 0.011378301 0.049068568 -0.058425771 0.043492108 -3.2157719 0 93600 -3.215772 -3.215772 0.0018612499 -0.0068418163 -0.00083908092 0.013264647 -3.215772 0 93700 -3.215772 -3.215772 6.0145167e-05 5.9818371e-05 0.0003114448 -0.00019082767 -3.215772 0 93800 -3.215772 -3.215772 -6.1894268e-06 6.0738304e-07 -1.6348621e-05 -2.8270419e-06 -3.215772 0 93881 -3.215772 -3.215772 -5.5959901e-11 2.0143346e-09 -1.1246482e-09 -1.0575661e-09 -3.215772 0 Loop time of 7.68369 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21558965215 -3.21577201949 -3.21577201949 Force two-norm initial, final = 0.0285763 2.75387e-10 Force max component initial, final = 0.0277139 7.04773e-11 Final line search alpha, max atom move = 0.5 3.52387e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9402 | 6.9402 | 6.9402 | 0.0 | 90.32 Neigh | 0.055237 | 0.055237 | 0.055237 | 0.0 | 0.72 Comm | 0.20318 | 0.20318 | 0.20318 | 0.0 | 2.64 Output | 0.016594 | 0.016594 | 0.016594 | 0.0 | 0.22 Modify | 0.0015867 | 0.0015867 | 0.0015867 | 0.0 | 0.02 Other | | 0.4669 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 93881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93881 -3.2177861 -3.2177861 -7.1312438 0.56842133 -0.11859967 -21.843553 -3.2177861 0 93900 -3.2179831 -3.2179831 0.19616933 -0.96789107 1.3272631 0.22913595 -3.2179831 0 94000 -3.2180186 -3.2180186 -0.3737976 0.20167627 -1.0617539 -0.26131523 -3.2180186 0 94100 -3.2180235 -3.2180235 0.17856423 0.28875821 0.28383637 -0.036901891 -3.2180235 0 94200 -3.2180248 -3.2180248 0.019130969 -0.040949264 0.15680942 -0.058467251 -3.2180248 0 94300 -3.2180253 -3.2180253 -0.0032948346 -0.0030194064 -0.00057867578 -0.0062864218 -3.2180253 0 94400 -3.2180253 -3.2180253 -0.0016339073 0.00052860373 -0.0050157558 -0.00041456988 -3.2180253 0 94500 -3.2180253 -3.2180253 -6.1784927e-05 -0.00014354384 1.2546747e-05 -5.4357687e-05 -3.2180253 0 94587 -3.2180253 -3.2180253 -2.4846964e-09 -1.1204007e-07 4.2368387e-07 -3.1909789e-07 -3.2180253 0 Loop time of 7.73289 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21778607792 -3.21802528072 -3.21802528072 Force two-norm initial, final = 0.0325511 4.24015e-09 Force max component initial, final = 0.031558 7.94715e-10 Final line search alpha, max atom move = 0.5 3.97357e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1342 | 7.1342 | 7.1342 | 0.0 | 92.26 Neigh | 0.0031111 | 0.0031111 | 0.0031111 | 0.0 | 0.04 Comm | 0.15158 | 0.15158 | 0.15158 | 0.0 | 1.96 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0018253 | 0.0018253 | 0.0018253 | 0.0 | 0.02 Other | | 0.4419 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94587 -3.2203407 -3.2203407 -7.9789094 0.26119897 0.025362696 -24.22329 -3.2203407 0 94600 -3.2205504 -3.2205504 0.11916702 2.2564803 -3.4758158 1.5768366 -3.2205504 0 94700 -3.2206366 -3.2206366 -0.7763552 -0.32040705 -0.96588818 -1.0427704 -3.2206366 0 94800 -3.2206377 -3.2206377 -0.055731754 -0.10776151 -0.085155705 0.025721957 -3.2206377 0 94900 -3.2206378 -3.2206378 0.0036172 -0.020905868 0.0030940686 0.0286634 -3.2206378 0 95000 -3.2206378 -3.2206378 0.003558368 -0.043871523 0.035530478 0.019016149 -3.2206378 0 95100 -3.2206378 -3.2206378 0.0041978156 0.012336993 0.0020077959 -0.0017513422 -3.2206378 0 95200 -3.2206378 -3.2206378 0.0042384142 0.00018298144 0.0055751443 0.0069571169 -3.2206378 0 95300 -3.2206378 -3.2206378 0.00018008309 0.00055726565 -0.00018034255 0.00016332617 -3.2206378 0 95400 -3.2206378 -3.2206378 7.8842929e-05 0.00012619809 3.3667514e-05 7.6663188e-05 -3.2206378 0 95500 -3.2206378 -3.2206378 4.5140355e-05 0.00017275909 -3.173606e-05 -5.6019634e-06 -3.2206378 0 95600 -3.2206378 -3.2206378 -4.3892797e-06 -8.1164471e-06 4.6084259e-07 -5.5122346e-06 -3.2206378 0 95649 -3.2206378 -3.2206378 1.1988479e-08 2.8793438e-07 -3.1190997e-06 2.8671308e-06 -3.2206378 0 Loop time of 11.472 on 1 procs for 1062 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 = -3.22034072981 -3.22063782893 -3.22063782893 Force two-norm initial, final = 0.0360978 6.34381e-09 Force max component initial, final = 0.0349759 4.50119e-09 Final line search alpha, max atom move = 0.5 2.2506e-09 Iterations, force evaluations = 1062 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.347 | 10.347 | 10.347 | 0.0 | 90.20 Neigh | 0.0046833 | 0.0046833 | 0.0046833 | 0.0 | 0.04 Comm | 0.25039 | 0.25039 | 0.25039 | 0.0 | 2.18 Output | 0.016744 | 0.016744 | 0.016744 | 0.0 | 0.15 Modify | 0.002528 | 0.002528 | 0.002528 | 0.0 | 0.02 Other | | 0.8504 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95649 -3.2232248 -3.2232248 -8.6562753 -0.25968768 0.31786592 -26.027004 -3.2232248 0 95700 -3.2235588 -3.2235588 0.30358612 -0.18409286 0.10636754 0.9884837 -3.2235588 0 95800 -3.2235708 -3.2235708 -0.016014248 -0.1487492 -0.037396631 0.13810309 -3.2235708 0 95900 -3.2235709 -3.2235709 0.0009346854 0.0036373811 0.0075446427 -0.0083779676 -3.2235709 0 96000 -3.2235709 -3.2235709 -2.9134082e-05 0.00018117815 7.3993572e-06 -0.00027597975 -3.2235709 0 96100 -3.2235709 -3.2235709 5.4260945e-05 2.5520699e-05 2.9622681e-05 0.00010763945 -3.2235709 0 96200 -3.2235709 -3.2235709 -4.7816585e-05 -3.0713963e-05 -0.00010460792 -8.1278677e-06 -3.2235709 0 96300 -3.2235709 -3.2235709 -1.2669352e-07 3.3647871e-08 -2.8391009e-08 -3.8533744e-07 -3.2235709 0 96355 -3.2235709 -3.2235709 1.1896871e-10 9.5185399e-10 -1.673816e-09 1.0788682e-09 -3.2235709 0 Loop time of 7.65355 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2232248417 -3.22357085333 -3.22357085333 Force two-norm initial, final = 0.0388036 2.05065e-10 Force max component initial, final = 0.0375569 3.69512e-11 Final line search alpha, max atom move = 0.5 1.84756e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9381 | 6.9381 | 6.9381 | 0.0 | 90.65 Neigh | 0.074576 | 0.074576 | 0.074576 | 0.0 | 0.97 Comm | 0.13469 | 0.13469 | 0.13469 | 0.0 | 1.76 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.001653 | 0.001653 | 0.001653 | 0.0 | 0.02 Other | | 0.5042 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 96355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96355 -3.2263485 -3.2263485 -9.0287616 -1.0544069 0.8025677 -26.834446 -3.2263485 0 96400 -3.2267058 -3.2267058 -0.22362681 -1.2097445 0.24661278 0.29225123 -3.2267058 0 96500 -3.2267184 -3.2267184 -0.12665633 -0.10847974 -0.10422075 -0.16726849 -3.2267184 0 96600 -3.2267184 -3.2267184 -0.022973014 -0.028637185 -0.022931992 -0.017349865 -3.2267184 0 96700 -3.2267185 -3.2267185 -0.0016014377 -0.00013119509 0.00031900647 -0.0049921245 -3.2267185 0 96800 -3.2267185 -3.2267185 0.00021863117 -0.00024941945 0.00056521867 0.00034009428 -3.2267185 0 96900 -3.2267185 -3.2267185 -8.1540694e-05 0.00010023486 -0.00024676102 -9.8095919e-05 -3.2267185 0 96933 -3.2267185 -3.2267185 -8.6599454e-05 5.0365376e-06 -0.00019003826 -7.4796643e-05 -3.2267185 0 Loop time of 6.25616 on 1 procs for 578 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 = -3.22634854034 -3.22671845894 -3.22671845894 Force two-norm initial, final = 0.0400684 2.97667e-07 Force max component initial, final = 0.0386971 2.73888e-07 Final line search alpha, max atom move = 1 2.73888e-07 Iterations, force evaluations = 578 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.724 | 5.724 | 5.724 | 0.0 | 91.49 Neigh | 0.047481 | 0.047481 | 0.047481 | 0.0 | 0.76 Comm | 0.11218 | 0.11218 | 0.11218 | 0.0 | 1.79 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.02 Other | | 0.3709 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 96933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96933 -3.2295289 -3.2295289 -8.9031003 -2.1563222 1.5485116 -26.10149 -3.2295289 0 97000 -3.2298714 -3.2298714 -0.31195842 -1.3916856 -1.0453934 1.5012038 -3.2298714 0 97100 -3.2298769 -3.2298769 0.027714738 0.19599553 -0.14337241 0.030521092 -3.2298769 0 97200 -3.2298781 -3.2298781 -0.029637432 -0.089831585 0.10570361 -0.10478432 -3.2298781 0 97300 -3.2298786 -3.2298786 0.069452541 0.1139425 0.17803452 -0.083619394 -3.2298786 0 97400 -3.2298786 -3.2298786 -0.00036667355 0.00064764205 0.00021174756 -0.0019594103 -3.2298786 0 97500 -3.2298786 -3.2298786 -1.6063716e-05 -2.3562632e-05 -2.0483683e-05 -4.1448341e-06 -3.2298786 0 97600 -3.2298786 -3.2298786 8.4254522e-07 6.4197244e-07 1.0637621e-06 8.219011e-07 -3.2298786 0 97644 -3.2298786 -3.2298786 -2.1486834e-10 -8.3103684e-09 -2.1232183e-09 9.7889817e-09 -3.2298786 0 Loop time of 7.77437 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 = -3.22952890669 -3.22987864439 -3.22987864439 Force two-norm initial, final = 0.0391377 2.36064e-11 Force max component initial, final = 0.0376163 1.4109e-11 Final line search alpha, max atom move = 0.5 7.05449e-12 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9794 | 6.9794 | 6.9794 | 0.0 | 89.77 Neigh | 0.044511 | 0.044511 | 0.044511 | 0.0 | 0.57 Comm | 0.1195 | 0.1195 | 0.1195 | 0.0 | 1.54 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0017529 | 0.0017529 | 0.0017529 | 0.0 | 0.02 Other | | 0.6289 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24964 ave 24964 max 24964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24964 Ave neighs/atom = 215.207 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 : 97644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97644 -3.2324713 -3.2324713 -8.0048663 -3.5177265 2.6451201 -23.141992 -3.2324713 0 97700 -3.2327332 -3.2327332 1.2804982 1.2324905 1.5442336 1.0647704 -3.2327332 0 97800 -3.2327447 -3.2327447 0.24704977 0.30471383 0.31282351 0.12361196 -3.2327447 0 97900 -3.2327449 -3.2327449 -0.025592841 -0.032023146 -0.023521615 -0.021233762 -3.2327449 0 98000 -3.2327449 -3.2327449 -0.0010755338 -0.0012929752 -0.00071710477 -0.0012165213 -3.2327449 0 98059 -3.2327449 -3.2327449 -2.0911662e-07 -1.802181e-05 2.4927047e-05 -7.5325864e-06 -3.2327449 0 Loop time of 4.60963 on 1 procs for 415 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 = -3.23247133408 -3.23274487184 -3.23274487184 Force two-norm initial, final = 0.0351356 2.36449e-07 Force max component initial, final = 0.0333318 4.31496e-08 Final line search alpha, max atom move = 0.5 2.15748e-08 Iterations, force evaluations = 415 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1312 | 4.1312 | 4.1312 | 0.0 | 89.62 Neigh | 0.01392 | 0.01392 | 0.01392 | 0.0 | 0.30 Comm | 0.12031 | 0.12031 | 0.12031 | 0.0 | 2.61 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.02 Other | | 0.343 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24972 ave 24972 max 24972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24972 Ave neighs/atom = 215.276 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98059 -3.2348006 -3.2348006 -6.253222 -4.9751668 4.0014837 -17.785983 -3.2348006 0 98100 -3.2349533 -3.2349533 -1.1599841 0.17352543 -1.3217194 -2.3317583 -3.2349533 0 98200 -3.2349593 -3.2349593 -0.05107073 -0.11613644 0.0019345325 -0.039010281 -3.2349593 0 98300 -3.2349596 -3.2349596 -0.016698116 -0.02707986 -0.042817028 0.019802538 -3.2349596 0 98400 -3.2349596 -3.2349596 -0.0090909873 -0.0044265744 -0.003171124 -0.019675264 -3.2349596 0 98500 -3.2349596 -3.2349596 -0.0041330349 -0.0011148527 0.00088154224 -0.012165794 -3.2349596 0 98600 -3.2349596 -3.2349596 -0.00018932387 6.1961987e-05 0.00033695306 -0.00096688666 -3.2349596 0 98700 -3.2349596 -3.2349596 -6.4533447e-07 6.358842e-06 4.5076662e-06 -1.2802512e-05 -3.2349596 0 98765 -3.2349596 -3.2349596 -9.7797622e-10 2.0213357e-07 4.1477939e-07 -6.1984689e-07 -3.2349596 0 Loop time of 7.67055 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 = -3.23480055754 -3.23495957212 -3.23495957212 Force two-norm initial, final = 0.0281188 4.9168e-09 Force max component initial, final = 0.0256051 1.09496e-09 Final line search alpha, max atom move = 0.5 5.47481e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9014 | 6.9014 | 6.9014 | 0.0 | 89.97 Neigh | 0.006165 | 0.006165 | 0.006165 | 0.0 | 0.08 Comm | 0.23632 | 0.23632 | 0.23632 | 0.0 | 3.08 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0016737 | 0.0016737 | 0.0016737 | 0.0 | 0.02 Other | | 0.5247 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98765 -3.2361868 -3.2361868 -3.6951919 -6.1955539 5.4499797 -10.340001 -3.2361868 0 98800 -3.2362359 -3.2362359 -0.25123478 0.3062089 0.11550701 -1.1754202 -3.2362359 0 98900 -3.2362402 -3.2362402 -0.092828721 -0.050369561 -0.10239599 -0.12572062 -3.2362402 0 99000 -3.2362406 -3.2362406 -0.016414677 -0.0052014268 -0.022380232 -0.021662372 -3.2362406 0 99100 -3.2362406 -3.2362406 -0.0034018506 -0.0028216626 -0.0085853703 0.0012014811 -3.2362406 0 99200 -3.2362406 -3.2362406 -0.00051994953 -0.0010496554 -0.0010270378 0.0005168446 -3.2362406 0 99300 -3.2362406 -3.2362406 -5.9932153e-06 -1.996086e-05 -2.0423608e-05 2.2404823e-05 -3.2362406 0 99400 -3.2362406 -3.2362406 3.8324944e-07 -1.0210846e-06 -6.47243e-07 2.8180759e-06 -3.2362406 0 99424 -3.2362406 -3.2362406 -3.267922e-07 -9.9244688e-07 -1.5272732e-06 1.5393435e-06 -3.2362406 0 Loop time of 7.17095 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23618683366 -3.23624058755 -3.23624058755 Force two-norm initial, final = 0.0194923 5.26556e-09 Force max component initial, final = 0.0148805 2.21547e-09 Final line search alpha, max atom move = 1 2.21547e-09 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4464 | 6.4464 | 6.4464 | 0.0 | 89.90 Neigh | 0.0046427 | 0.0046427 | 0.0046427 | 0.0 | 0.06 Comm | 0.18062 | 0.18062 | 0.18062 | 0.0 | 2.52 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.038189 | 0.038189 | 0.038189 | 0.0 | 0.53 Other | | 0.5008 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 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 : 99424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99424 -3.2365107 -3.2365107 -0.84067711 -6.8864618 6.6010996 -2.2366692 -3.2365107 0 99500 -3.2365155 -3.2365155 -0.012008347 -0.022014519 -0.029289386 0.015278863 -3.2365155 0 99600 -3.2365155 -3.2365155 -0.00080588668 0.0031060721 -0.0050856306 -0.00043810153 -3.2365155 0 99700 -3.2365155 -3.2365155 0.00061378187 0.0042803284 -0.0012304679 -0.0012085149 -3.2365155 0 99800 -3.2365155 -3.2365155 -0.00030630288 -8.577793e-05 -0.00056636381 -0.0002667669 -3.2365155 0 99843 -3.2365155 -3.2365155 0.00076320369 -0.00014517517 0.0018706142 0.00056417208 -3.2365155 0 Loop time of 4.59839 on 1 procs for 419 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23651066575 -3.23651550202 -3.23651550202 Force two-norm initial, final = 0.0141271 2.82998e-06 Force max component initial, final = 0.00990858 2.69071e-06 Final line search alpha, max atom move = 1 2.69071e-06 Iterations, force evaluations = 419 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1342 | 4.1342 | 4.1342 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21702 | 0.21702 | 0.21702 | 0.0 | 4.72 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.02 Other | | 0.2459 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99843 -3.2357864 -3.2357864 2.1892764 0.40382754 0.12109172 6.0429099 -3.2357864 0 99900 -3.2358027 -3.2358027 -0.10754313 -0.57924328 -0.020103838 0.27671774 -3.2358027 0 100000 -3.235803 -3.235803 0.013780657 0.0096009868 0.0039538634 0.02778712 -3.235803 0 100100 -3.235803 -3.235803 -0.012459559 0.0052143197 -0.029516786 -0.013076211 -3.235803 0 100200 -3.235803 -3.235803 0.00031259374 -0.0013664431 0.0039931056 -0.0016888813 -3.235803 0 100300 -3.235803 -3.235803 0.00054059645 0.002291787 -0.0020129636 0.0013429659 -3.235803 0 100400 -3.235803 -3.235803 -4.4267119e-05 -7.9733141e-05 1.9849383e-05 -7.2917601e-05 -3.235803 0 100500 -3.235803 -3.235803 3.758885e-06 5.9034182e-06 1.6833809e-06 3.689856e-06 -3.235803 0 100600 -3.235803 -3.235803 4.7362731e-08 3.6206122e-07 -2.7024486e-07 5.0271838e-08 -3.235803 0 100667 -3.235803 -3.235803 6.461589e-10 -2.9298589e-09 9.5774553e-09 -4.7091197e-09 -3.235803 0 Loop time of 9.01591 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23578636291 -3.2358030475 -3.2358030475 Force two-norm initial, final = 0.00905765 2.07895e-11 Force max component initial, final = 0.00869447 1.37817e-11 Final line search alpha, max atom move = 0.5 6.89087e-12 Iterations, force evaluations = 824 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0493 | 8.0493 | 8.0493 | 0.0 | 89.28 Neigh | 0.001539 | 0.001539 | 0.001539 | 0.0 | 0.02 Comm | 0.22124 | 0.22124 | 0.22124 | 0.0 | 2.45 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0019205 | 0.0019205 | 0.0019205 | 0.0 | 0.02 Other | | 0.7416 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100667 -3.2350664 -3.2350664 2.1582473 -6.500598 6.8052058 6.170134 -3.2350664 0 100700 -3.235085 -3.235085 0.24796232 0.12029237 0.34774207 0.27585253 -3.235085 0 100800 -3.2350859 -3.2350859 0.0042878782 -0.0028388445 0.011851785 0.0038506945 -3.2350859 0 100900 -3.2350859 -3.2350859 0.00035225009 -0.0020794497 0.0023570753 0.00077912466 -3.2350859 0 101000 -3.2350859 -3.2350859 -0.00015548642 -0.0007631425 0.00015643351 0.00014024974 -3.2350859 0 101016 -3.2350859 -3.2350859 -4.140916e-05 -5.7945073e-05 -0.00017941102 0.00011312861 -3.2350859 0 Loop time of 3.8332 on 1 procs for 349 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 = -3.23506636735 -3.23508588402 -3.23508588402 Force two-norm initial, final = 0.0163866 3.77346e-07 Force max component initial, final = 0.00979229 2.58133e-07 Final line search alpha, max atom move = 1 2.58133e-07 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5612 | 3.5612 | 3.5612 | 0.0 | 92.90 Neigh | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 0.04 Comm | 0.087122 | 0.087122 | 0.087122 | 0.0 | 2.27 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.017133 | 0.017133 | 0.017133 | 0.0 | 0.45 Other | | 0.166 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101016 -3.2338341 -3.2338341 3.7666169 -5.9130582 6.6598498 10.553059 -3.2338341 0 101100 -3.2338843 -3.2338843 0.14974641 -0.036593706 0.54016597 -0.054333045 -3.2338843 0 101200 -3.233885 -3.233885 0.016439527 0.011497774 0.013644156 0.024176652 -3.233885 0 101300 -3.233885 -3.233885 0.001627159 -0.0034176424 -0.023283427 0.031582547 -3.233885 0 101400 -3.233885 -3.233885 -0.00068181415 -0.001043037 -0.00070581884 -0.00029658666 -3.233885 0 101500 -3.233885 -3.233885 -0.00025038507 0.0002830083 -0.00029411682 -0.00074004668 -3.233885 0 101600 -3.233885 -3.233885 1.2777396e-06 5.2377918e-05 8.6443166e-06 -5.7189016e-05 -3.233885 0 101700 -3.233885 -3.233885 3.4345241e-07 6.3805646e-07 8.987095e-07 -5.0640872e-07 -3.233885 0 101722 -3.233885 -3.233885 -1.4140974e-10 -1.1753482e-08 8.0765181e-09 3.2527351e-09 -3.233885 0 Loop time of 7.70824 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23383409004 -3.23388500201 -3.23388500201 Force two-norm initial, final = 0.0203261 1.8778e-10 Force max component initial, final = 0.0151868 3.48851e-11 Final line search alpha, max atom move = 0.5 1.74425e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0531 | 7.0531 | 7.0531 | 0.0 | 91.50 Neigh | 0.003109 | 0.003109 | 0.003109 | 0.0 | 0.04 Comm | 0.11769 | 0.11769 | 0.11769 | 0.0 | 1.53 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0016623 | 0.0016623 | 0.0016623 | 0.0 | 0.02 Other | | 0.5324 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101722 -3.2324334 -3.2324334 4.4381358 -5.0411969 5.9959391 12.359665 -3.2324334 0 101800 -3.2325008 -3.2325008 -0.22686955 -0.26563365 0.029157511 -0.44413251 -3.2325008 0 101900 -3.232501 -3.232501 0.006862291 0.0065778174 0.0030174588 0.010991597 -3.232501 0 102000 -3.232501 -3.232501 -7.9402109e-05 4.8454101e-07 -6.5753186e-05 -0.00017293768 -3.232501 0 102016 -3.232501 -3.232501 -1.9006932e-05 -2.1241089e-05 -3.8951005e-06 -3.1884606e-05 -3.232501 0 Loop time of 3.22017 on 1 procs for 294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23243339676 -3.23250102562 -3.23250102562 Force two-norm initial, final = 0.021642 7.18132e-08 Force max component initial, final = 0.01779 4.58906e-08 Final line search alpha, max atom move = 1 4.58906e-08 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9048 | 2.9048 | 2.9048 | 0.0 | 90.21 Neigh | 0.019487 | 0.019487 | 0.019487 | 0.0 | 0.61 Comm | 0.11697 | 0.11697 | 0.11697 | 0.0 | 3.63 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.02 Other | | 0.1781 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102016 -3.2310969 -3.2310969 4.3581707 -4.0397793 5.0212061 12.093085 -3.2310969 0 102100 -3.231159 -3.231159 -0.13542822 -0.38639793 -0.19198228 0.17209554 -3.231159 0 102200 -3.2311605 -3.2311605 0.10588566 0.058011873 0.098335426 0.16130967 -3.2311605 0 102300 -3.231161 -3.231161 0.13352551 0.10935696 0.07455682 0.21666277 -3.231161 0 102400 -3.2311611 -3.2311611 0.039127554 0.023783997 0.050430229 0.043168438 -3.2311611 0 102500 -3.2311611 -3.2311611 0.011225179 0.033298425 0.01161129 -0.011234176 -3.2311611 0 102600 -3.2311611 -3.2311611 -0.0003002126 -0.00038661199 0.00032682175 -0.00084084755 -3.2311611 0 102700 -3.2311611 -3.2311611 -0.0013773889 -0.0016966914 -0.0017284576 -0.00070701784 -3.2311611 0 102720 -3.2311611 -3.2311611 -4.0674418e-05 -0.00048101939 0.00089454859 -0.00053555245 -3.2311611 0 Loop time of 7.78504 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23109693739 -3.23116112899 -3.23116112899 Force two-norm initial, final = 0.0203143 1.70256e-06 Force max component initial, final = 0.0174102 1.28807e-06 Final line search alpha, max atom move = 1 1.28807e-06 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0729 | 7.0729 | 7.0729 | 0.0 | 90.85 Neigh | 0.041445 | 0.041445 | 0.041445 | 0.0 | 0.53 Comm | 0.10219 | 0.10219 | 0.10219 | 0.0 | 1.31 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.017985 | 0.017985 | 0.017985 | 0.0 | 0.23 Other | | 0.5502 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 102720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102720 -3.2299641 -3.2299641 3.7797332 -3.0435062 3.9268295 10.455876 -3.2299641 0 102800 -3.2300119 -3.2300119 -0.017552513 0.12892659 0.15622068 -0.33780481 -3.2300119 0 102900 -3.230012 -3.230012 -0.083835151 -0.065319883 -0.13251778 -0.053667788 -3.230012 0 103000 -3.230012 -3.230012 0.0010955679 -0.00019416043 -0.0020174282 0.0054982924 -3.230012 0 103075 -3.230012 -3.230012 -2.1890551e-08 -4.3180194e-07 1.0893237e-06 -7.231934e-07 -3.230012 0 Loop time of 3.86106 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 = -3.2299641011 -3.23001203677 -3.23001203677 Force two-norm initial, final = 0.0171814 3.92059e-08 Force max component initial, final = 0.0150566 9.40741e-09 Final line search alpha, max atom move = 0.5 4.70371e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5253 | 3.5253 | 3.5253 | 0.0 | 91.30 Neigh | 0.003154 | 0.003154 | 0.003154 | 0.0 | 0.08 Comm | 0.050899 | 0.050899 | 0.050899 | 0.0 | 1.32 Output | 0.016444 | 0.016444 | 0.016444 | 0.0 | 0.43 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.02 Other | | 0.2645 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 103075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103075 -3.2291103 -3.2291103 2.8832688 -2.1215662 2.8031101 7.9682624 -3.2291103 0 103100 -3.2291365 -3.2291365 -0.045051532 0.0020376011 0.004349363 -0.14154156 -3.2291365 0 103200 -3.2291384 -3.2291384 0.043213325 0.010940106 0.043543726 0.075156143 -3.2291384 0 103300 -3.2291384 -3.2291384 0.00036284437 0.0018945247 0.0034044876 -0.0042104792 -3.2291384 0 103400 -3.2291384 -3.2291384 -0.0016667797 -0.0025390329 -0.0028636855 0.00040237913 -3.2291384 0 103440 -3.2291384 -3.2291384 6.9634344e-06 8.0862557e-06 -2.5357044e-06 1.5339752e-05 -3.2291384 0 Loop time of 3.97781 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 = -3.2291103315 -3.22913836969 -3.22913836969 Force two-norm initial, final = 0.012935 1.33341e-07 Force max component initial, final = 0.0114767 2.93734e-08 Final line search alpha, max atom move = 0.5 1.46867e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5471 | 3.5471 | 3.5471 | 0.0 | 89.17 Neigh | 0.0031481 | 0.0031481 | 0.0031481 | 0.0 | 0.08 Comm | 0.087929 | 0.087929 | 0.087929 | 0.0 | 2.21 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.02 Other | | 0.3387 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 103440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103440 -3.2285733 -3.2285733 1.8399359 -1.2472547 1.7137779 5.0532846 -3.2285733 0 103500 -3.2285844 -3.2285844 -0.037634603 -0.058589005 -0.20205647 0.14774166 -3.2285844 0 103600 -3.2285846 -3.2285846 -0.016488337 -0.028196272 -0.023761022 0.0024922814 -3.2285846 0 103700 -3.2285846 -3.2285846 -0.006601088 -0.017205004 0.0011006103 -0.0036988699 -3.2285846 0 103796 -3.2285846 -3.2285846 5.4559395e-07 1.055149e-06 -1.6668635e-06 2.2484963e-06 -3.2285846 0 Loop time of 3.89383 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 = -3.22857325506 -3.22858464507 -3.22858464507 Force two-norm initial, final = 0.00814164 1.22381e-07 Force max component initial, final = 0.00727944 2.37067e-08 Final line search alpha, max atom move = 0.5 1.18534e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5721 | 3.5721 | 3.5721 | 0.0 | 91.74 Neigh | 0.017821 | 0.017821 | 0.017821 | 0.0 | 0.46 Comm | 0.083248 | 0.083248 | 0.083248 | 0.0 | 2.14 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.017037 | 0.017037 | 0.017037 | 0.0 | 0.44 Other | | 0.2035 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103796 -3.2283694 -3.2283694 0.70784581 -0.46249702 0.65132639 1.9347081 -3.2283694 0 103800 -3.2283703 -3.2283703 -2.1704812 -1.8315611 -3.2062842 -1.4735983 -3.2283703 0 103900 -3.2283711 -3.2283711 0.034011105 0.001931693 -0.0082881267 0.10838975 -3.2283711 0 104000 -3.2283711 -3.2283711 0.0017384325 0.00022770725 0.00082275099 0.0041648393 -3.2283711 0 104100 -3.2283711 -3.2283711 0.0019301586 -7.9792182e-05 0.0008302743 0.0050399936 -3.2283711 0 104200 -3.2283711 -3.2283711 -0.00017421037 -0.0005596311 -0.00051109642 0.00054809642 -3.2283711 0 104213 -3.2283711 -3.2283711 1.4153869e-05 8.7289851e-05 -3.1814128e-06 -4.1646832e-05 -3.2283711 0 Loop time of 4.55226 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2283694184 -3.22837112504 -3.22837112504 Force two-norm initial, final = 0.00311144 2.11437e-07 Force max component initial, final = 0.00278731 1.25763e-07 Final line search alpha, max atom move = 1 1.25763e-07 Iterations, force evaluations = 417 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1715 | 4.1715 | 4.1715 | 0.0 | 91.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10251 | 0.10251 | 0.10251 | 0.0 | 2.25 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.02 Other | | 0.2771 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104213 -3.2285036 -3.2285036 -0.42559757 0.29145594 -0.37591566 -1.192333 -3.2285036 0 104300 -3.2285043 -3.2285043 -0.0065061747 -0.0083341166 -0.0076910065 -0.0034934009 -3.2285043 0 104400 -3.2285043 -3.2285043 0.0011853564 0.00077207245 -0.0009079787 0.0036919753 -3.2285043 0 104500 -3.2285043 -3.2285043 0.0020651429 0.0018653214 0.002969541 0.0013605662 -3.2285043 0 104568 -3.2285043 -3.2285043 -3.0351631e-07 -7.8602823e-08 -3.5859234e-07 -4.7335376e-07 -3.2285043 0 Loop time of 3.91448 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 = -3.22850361775 -3.22850425538 -3.22850425538 Force two-norm initial, final = 0.00190594 4.80829e-08 Force max component initial, final = 0.00171785 1.12305e-08 Final line search alpha, max atom move = 0.5 5.61526e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.61 | 3.61 | 3.61 | 0.0 | 92.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034609 | 0.034609 | 0.034609 | 0.0 | 0.88 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.017087 | 0.017087 | 0.017087 | 0.0 | 0.44 Other | | 0.2526 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104568 -3.2289722 -3.2289722 -1.5178039 1.0245885 -1.3791748 -4.1988253 -3.2289722 0 104600 -3.2289799 -3.2289799 0.065533755 0.087975529 0.08622319 0.022402547 -3.2289799 0 104700 -3.2289802 -3.2289802 -0.013440825 -0.034806843 -0.031122712 0.02560708 -3.2289802 0 104800 -3.2289803 -3.2289803 -0.00092070649 0.02033734 0.015548091 -0.03864755 -3.2289803 0 104900 -3.2289803 -3.2289803 0.0019099645 -0.003621881 -0.0029452276 0.012297002 -3.2289803 0 105000 -3.2289803 -3.2289803 0.0024458868 0.0042089788 -0.00060743869 0.0037361203 -3.2289803 0 105100 -3.2289803 -3.2289803 0.00048494815 0.0010340605 -0.00020354664 0.00062433056 -3.2289803 0 105200 -3.2289803 -3.2289803 6.3262585e-05 9.9839395e-05 -5.2103716e-05 0.00014205208 -3.2289803 0 105300 -3.2289803 -3.2289803 -9.8504166e-07 1.0469164e-06 3.3701931e-07 -4.3390607e-06 -3.2289803 0 105311 -3.2289803 -3.2289803 -2.1073821e-06 -1.0907071e-05 3.2096961e-07 4.2639554e-06 -3.2289803 0 Loop time of 8.15931 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2289721505 -3.22898030047 -3.22898030047 Force two-norm initial, final = 0.00673932 1.69393e-08 Force max component initial, final = 0.00604928 1.57122e-08 Final line search alpha, max atom move = 1 1.57122e-08 Iterations, force evaluations = 743 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.356 | 7.356 | 7.356 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23792 | 0.23792 | 0.23792 | 0.0 | 2.92 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0017834 | 0.0017834 | 0.0017834 | 0.0 | 0.02 Other | | 0.5632 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105311 -3.2297601 -3.2297601 -2.5266187 1.7879676 -2.3755852 -6.9922385 -3.2297601 0 105400 -3.2297823 -3.2297823 0.085636997 -0.16054314 -0.2991646 0.71661873 -3.2297823 0 105500 -3.229783 -3.229783 -0.0037233767 0.02698671 -0.12179056 0.083633721 -3.229783 0 105600 -3.229783 -3.229783 0.00070771952 -0.0027559118 -0.012879297 0.017758367 -3.229783 0 105700 -3.229783 -3.229783 -0.013570256 -0.010114205 -0.017314145 -0.013282416 -3.229783 0 105800 -3.229783 -3.229783 -0.00022763185 -0.00014428857 0.00018324532 -0.00072185229 -3.229783 0 105900 -3.229783 -3.229783 6.7246174e-07 1.1203061e-06 7.2614852e-07 1.7093064e-07 -3.229783 0 Loop time of 6.50671 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22976013599 -3.22978299165 -3.22978299165 Force two-norm initial, final = 0.0112823 2.88257e-09 Force max component initial, final = 0.0100729 1.61358e-09 Final line search alpha, max atom move = 1 1.61358e-09 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0214 | 6.0214 | 6.0214 | 0.0 | 92.54 Neigh | 0.021951 | 0.021951 | 0.021951 | 0.0 | 0.34 Comm | 0.12868 | 0.12868 | 0.12868 | 0.0 | 1.98 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0015113 | 0.0015113 | 0.0015113 | 0.0 | 0.02 Other | | 0.333 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105900 -3.2308338 -3.2308338 -3.3693612 2.5850842 -3.3598575 -9.3333102 -3.2308338 0 106000 -3.2308739 -3.2308739 -0.42605932 0.12528463 -0.53081971 -0.87264287 -3.2308739 0 106100 -3.2308751 -3.2308751 -0.023799847 -0.029057442 -0.057293243 0.014951144 -3.2308751 0 106200 -3.2308752 -3.2308752 0.042096109 0.033409897 0.03051746 0.062360969 -3.2308752 0 106300 -3.2308752 -3.2308752 -0.0012582557 -0.012196459 0.0059140005 0.0025076917 -3.2308752 0 106400 -3.2308752 -3.2308752 -0.00094043018 -0.0012749769 -0.0010718717 -0.0004744419 -3.2308752 0 106500 -3.2308752 -3.2308752 -7.8562051e-06 -3.4320811e-06 -6.2297794e-06 -1.3906755e-05 -3.2308752 0 106600 -3.2308752 -3.2308752 -8.3392874e-07 -2.6921579e-06 2.4664603e-06 -2.2760886e-06 -3.2308752 0 106604 -3.2308752 -3.2308752 1.397375e-07 1.490452e-06 -1.2149661e-06 1.4372658e-07 -3.2308752 0 Loop time of 7.76066 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 = -3.23083377841 -3.23087517474 -3.23087517474 Force two-norm initial, final = 0.0152145 3.9487e-09 Force max component initial, final = 0.0134434 2.14622e-09 Final line search alpha, max atom move = 0.5 1.07311e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0038 | 7.0038 | 7.0038 | 0.0 | 90.25 Neigh | 0.001615 | 0.001615 | 0.001615 | 0.0 | 0.02 Comm | 0.22397 | 0.22397 | 0.22397 | 0.0 | 2.89 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.01793 | 0.01793 | 0.01793 | 0.0 | 0.23 Other | | 0.5131 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106604 -3.2321263 -3.2321263 -3.9541631 3.4363067 -4.3223726 -10.976423 -3.2321263 0 106700 -3.2321821 -3.2321821 -0.11479919 -0.75274414 -0.29746111 0.70580767 -3.2321821 0 106800 -3.2321841 -3.2321841 0.066189907 0.27193344 -0.15687109 0.083507375 -3.2321841 0 106900 -3.2321844 -3.2321844 0.050836949 0.072374067 0.082795443 -0.0026586628 -3.2321844 0 107000 -3.2321844 -3.2321844 -0.0035690645 -0.020706127 -0.016407167 0.0264061 -3.2321844 0 107100 -3.2321844 -3.2321844 0.0014300194 -0.0025781719 -0.0067329515 0.013601182 -3.2321844 0 107200 -3.2321844 -3.2321844 0.0017674598 -0.00091261505 0.00016844218 0.0060465522 -3.2321844 0 107300 -3.2321844 -3.2321844 0.00046810338 9.7282929e-05 0.00032321501 0.00098381221 -3.2321844 0 107400 -3.2321844 -3.2321844 0.00011040392 3.0269899e-05 0.00010096344 0.00019997842 -3.2321844 0 107500 -3.2321844 -3.2321844 7.9488862e-05 0.00010028881 7.1994988e-05 6.6182783e-05 -3.2321844 0 107600 -3.2321844 -3.2321844 2.3096284e-06 1.3503741e-06 3.2391847e-06 2.3393264e-06 -3.2321844 0 107651 -3.2321844 -3.2321844 5.6243005e-07 1.8817844e-06 1.0911674e-06 -1.2856616e-06 -3.2321844 0 Loop time of 11.467 on 1 procs for 1047 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23212629351 -3.23218441318 -3.23218441318 Force two-norm initial, final = 0.01822 3.8148e-09 Force max component initial, final = 0.015807 2.70902e-09 Final line search alpha, max atom move = 1 2.70902e-09 Iterations, force evaluations = 1047 2089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.443 | 10.443 | 10.443 | 0.0 | 91.07 Neigh | 0.059356 | 0.059356 | 0.059356 | 0.0 | 0.52 Comm | 0.2979 | 0.2979 | 0.2979 | 0.0 | 2.60 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.0023434 | 0.0023434 | 0.0023434 | 0.0 | 0.02 Other | | 0.6637 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 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 : 107651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107651 -3.2335161 -3.2335161 -4.1405909 4.3291997 -5.2226645 -11.528308 -3.2335161 0 107700 -3.2335767 -3.2335767 0.10283382 0.54953259 -0.61207958 0.37104846 -3.2335767 0 107800 -3.2335801 -3.2335801 0.035132145 0.11789269 -0.34524494 0.33274868 -3.2335801 0 107900 -3.2335807 -3.2335807 0.19624573 0.19475217 0.12049889 0.27348613 -3.2335807 0 108000 -3.233581 -3.233581 0.087037498 0.0096871064 0.14129717 0.11012821 -3.233581 0 108100 -3.2335811 -3.2335811 -0.0018885982 -0.00024442297 -0.0050521304 -0.00036924124 -3.2335811 0 108200 -3.2335811 -3.2335811 6.8374903e-05 7.9807517e-05 -5.4974348e-05 0.00018029154 -3.2335811 0 108300 -3.2335811 -3.2335811 -5.9627309e-08 -7.8647953e-07 -1.3272736e-06 1.9348712e-06 -3.2335811 0 108357 -3.2335811 -3.2335811 5.2838744e-10 2.6435701e-09 -3.2261543e-09 2.1677465e-09 -3.2335811 0 Loop time of 7.75504 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 = -3.2335160701 -3.23358105173 -3.23358105173 Force two-norm initial, final = 0.0197989 8.29876e-10 Force max component initial, final = 0.016598 1.62963e-10 Final line search alpha, max atom move = 0.5 8.14817e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0436 | 7.0436 | 7.0436 | 0.0 | 90.83 Neigh | 0.0063701 | 0.0063701 | 0.0063701 | 0.0 | 0.08 Comm | 0.21987 | 0.21987 | 0.21987 | 0.0 | 2.84 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.017936 | 0.017936 | 0.017936 | 0.0 | 0.23 Other | | 0.467 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 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 : 108357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108357 -3.2348039 -3.2348039 -3.7232466 5.233976 -5.9681378 -10.435578 -3.2348039 0 108400 -3.2348533 -3.2348533 -0.78594236 -0.39265014 -1.5536819 -0.41149509 -3.2348533 0 108500 -3.2348574 -3.2348574 -0.42740418 -0.22427716 -0.42393987 -0.63399552 -3.2348574 0 108600 -3.234858 -3.234858 0.056724374 0.035327519 0.095290285 0.039555317 -3.234858 0 108700 -3.2348581 -3.2348581 -0.0074418408 -0.0234463 0.00051810973 0.00060266783 -3.2348581 0 108800 -3.2348581 -3.2348581 -0.0068143393 -0.011415565 -0.007888515 -0.0011389379 -3.2348581 0 108900 -3.2348581 -3.2348581 0.0032323547 0.0021215004 0.0030613132 0.0045142504 -3.2348581 0 109000 -3.2348581 -3.2348581 2.689815e-06 9.1558265e-05 2.4471588e-05 -0.00010796041 -3.2348581 0 109063 -3.2348581 -3.2348581 2.3649676e-08 -1.270821e-07 2.3949381e-07 -4.146269e-08 -3.2348581 0 Loop time of 7.77211 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 = -3.23480392471 -3.23485806681 -3.23485806681 Force two-norm initial, final = 0.0193334 1.98806e-08 Force max component initial, final = 0.0150213 3.99276e-09 Final line search alpha, max atom move = 0.5 1.99638e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9494 | 6.9494 | 6.9494 | 0.0 | 89.41 Neigh | 0.03739 | 0.03739 | 0.03739 | 0.0 | 0.48 Comm | 0.20714 | 0.20714 | 0.20714 | 0.0 | 2.67 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.017871 | 0.017871 | 0.017871 | 0.0 | 0.23 Other | | 0.56 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 109063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109063 -3.235702 -3.235702 -2.5049244 6.036595 -6.4264324 -7.1249358 -3.235702 0 109100 -3.2357273 -3.2357273 -0.10315005 -0.34755696 -0.11112326 0.14923008 -3.2357273 0 109200 -3.2357284 -3.2357284 -0.0087382828 0.0048398806 -0.02091772 -0.010137009 -3.2357284 0 109300 -3.2357284 -3.2357284 0.0078508994 -0.018436497 0.0077795797 0.034209615 -3.2357284 0 109400 -3.2357284 -3.2357284 7.763134e-05 -0.00041857361 0.0030066266 -0.0023551589 -3.2357284 0 109436 -3.2357284 -3.2357284 5.6012696e-05 5.4293144e-05 6.0694959e-05 5.3049984e-05 -3.2357284 0 Loop time of 4.10639 on 1 procs for 373 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 = -3.23570195647 -3.23572843435 -3.23572843435 Force two-norm initial, final = 0.0165669 1.63415e-07 Force max component initial, final = 0.0102538 8.73558e-08 Final line search alpha, max atom move = 0.5 4.36779e-08 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7182 | 3.7182 | 3.7182 | 0.0 | 90.55 Neigh | 0.035829 | 0.035829 | 0.035829 | 0.0 | 0.87 Comm | 0.12106 | 0.12106 | 0.12106 | 0.0 | 2.95 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.02 Other | | 0.2303 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109436 -3.2358708 -3.2358708 -0.37153986 6.5368994 -6.432727 -1.218792 -3.2358708 0 109500 -3.2358738 -3.2358738 0.018898174 0.017327024 0.019326295 0.020041203 -3.2358738 0 109600 -3.2358738 -3.2358738 -0.00050122202 -0.00040886648 -0.0004451754 -0.00064962418 -3.2358738 0 109700 -3.2358738 -3.2358738 1.5089475e-05 2.4586397e-05 -6.9203088e-07 2.1374059e-05 -3.2358738 0 109769 -3.2358738 -3.2358738 -2.6924343e-06 -6.9975246e-06 -2.5922006e-07 -8.2055831e-07 -3.2358738 0 Loop time of 3.64749 on 1 procs for 333 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23587079347 -3.23587382062 -3.23587382062 Force two-norm initial, final = 0.0133223 1.01618e-08 Force max component initial, final = 0.00940634 1.00664e-08 Final line search alpha, max atom move = 1 1.00664e-08 Iterations, force evaluations = 333 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3001 | 3.3001 | 3.3001 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049407 | 0.049407 | 0.049407 | 0.0 | 1.35 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.02 Other | | 0.2972 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109769 -3.2350342 -3.2350342 2.5305641 6.4977911 -5.88491 6.9788111 -3.2350342 0 109800 -3.2350563 -3.2350563 -0.20009493 -0.22434813 -0.43098308 0.055046429 -3.2350563 0 109900 -3.2350578 -3.2350578 -0.11812408 -0.11716973 -0.15125486 -0.085947659 -3.2350578 0 110000 -3.2350579 -3.2350579 -0.016784091 -0.0067248358 -0.0065804711 -0.037046966 -3.2350579 0 110100 -3.2350579 -3.2350579 0.00024160586 -0.00089247795 0.0038309287 -0.0022136332 -3.2350579 0 110200 -3.2350579 -3.2350579 -0.00061630333 -0.0015198342 0.0011350747 -0.0014641505 -3.2350579 0 110300 -3.2350579 -3.2350579 3.2128548e-05 -1.7711142e-06 6.1844797e-05 3.6311962e-05 -3.2350579 0 110371 -3.2350579 -3.2350579 -1.5855009e-07 -2.1075941e-06 3.7334042e-07 1.2586034e-06 -3.2350579 0 Loop time of 6.64334 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2350341804 -3.23505794354 -3.23505794354 Force two-norm initial, final = 0.0163714 3.59631e-09 Force max component initial, final = 0.010042 3.03249e-09 Final line search alpha, max atom move = 1 3.03249e-09 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0387 | 6.0387 | 6.0387 | 0.0 | 90.90 Neigh | 0.017807 | 0.017807 | 0.017807 | 0.0 | 0.27 Comm | 0.14507 | 0.14507 | 0.14507 | 0.0 | 2.18 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.001442 | 0.001442 | 0.001442 | 0.0 | 0.02 Other | | 0.4401 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110371 -3.23314 -3.23314 5.6999454 5.7919189 -4.8281974 16.136115 -3.23314 0 110400 -3.2332488 -3.2332488 -0.23442686 0.89298617 -2.6734111 1.0771443 -3.2332488 0 110500 -3.2332536 -3.2332536 0.029449328 0.021274174 0.059638744 0.0074350657 -3.2332536 0 110600 -3.2332537 -3.2332537 -0.0023121428 0.0393851 0.00086507652 -0.047186605 -3.2332537 0 110700 -3.2332537 -3.2332537 -0.032414421 -0.022627766 -0.032915083 -0.041700414 -3.2332537 0 110800 -3.2332537 -3.2332537 -9.6048823e-05 0.00040138134 -0.0012716923 0.00058216454 -3.2332537 0 110900 -3.2332537 -3.2332537 2.1155331e-05 -6.1221595e-05 5.0121751e-05 7.4565838e-05 -3.2332537 0 110964 -3.2332537 -3.2332537 -3.879155e-05 -1.5220685e-05 -6.8566543e-05 -3.2587421e-05 -3.2332537 0 Loop time of 6.56484 on 1 procs for 593 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23313996552 -3.23325367577 -3.23325367577 Force two-norm initial, final = 0.0264541 1.17446e-07 Force max component initial, final = 0.0232217 9.87198e-08 Final line search alpha, max atom move = 1 9.87198e-08 Iterations, force evaluations = 593 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0974 | 6.0974 | 6.0974 | 0.0 | 92.88 Neigh | 0.036574 | 0.036574 | 0.036574 | 0.0 | 0.56 Comm | 0.096097 | 0.096097 | 0.096097 | 0.0 | 1.46 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.001457 | 0.001457 | 0.001457 | 0.0 | 0.02 Other | | 0.333 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 110964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110964 -3.2304265 -3.2304265 8.4340776 4.4984873 -3.5223587 24.326104 -3.2304265 0 111000 -3.2306611 -3.2306611 0.85631968 1.0393988 0.50610234 1.0234579 -3.2306611 0 111100 -3.2306694 -3.2306694 0.13338662 0.091337219 0.021803361 0.28701927 -3.2306694 0 111200 -3.2306709 -3.2306709 0.11010674 0.12147927 0.032203178 0.17663779 -3.2306709 0 111300 -3.2306714 -3.2306714 0.078260254 0.038852406 0.080043698 0.11588466 -3.2306714 0 111400 -3.2306718 -3.2306718 0.00015714813 0.032159906 0.0052076469 -0.036896109 -3.2306718 0 111500 -3.2306718 -3.2306718 1.3150719e-05 -0.00017727231 -0.00015501039 0.00037173486 -3.2306718 0 111600 -3.2306718 -3.2306718 -6.1276295e-06 -6.7525356e-06 3.0176642e-09 -1.1633371e-05 -3.2306718 0 111670 -3.2306718 -3.2306718 5.2433375e-10 3.5181363e-08 -2.2071849e-08 -1.1536512e-08 -3.2306718 0 Loop time of 7.87772 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23042653565 -3.23067179869 -3.23067179869 Force two-norm initial, final = 0.0372735 1.07105e-09 Force max component initial, final = 0.0350178 2.69041e-10 Final line search alpha, max atom move = 0.5 1.3452e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1232 | 7.1232 | 7.1232 | 0.0 | 90.42 Neigh | 0.004806 | 0.004806 | 0.004806 | 0.0 | 0.06 Comm | 0.10273 | 0.10273 | 0.10273 | 0.0 | 1.30 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.017969 | 0.017969 | 0.017969 | 0.0 | 0.23 Other | | 0.6287 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111670 -3.2272984 -3.2272984 10.210232 2.9621998 -2.265545 29.93404 -3.2272984 0 111700 -3.2276341 -3.2276341 0.95186517 1.020074 0.99761287 0.83790863 -3.2276341 0 111800 -3.2276552 -3.2276552 -0.11466096 -0.3958859 -0.22437562 0.27627864 -3.2276552 0 111900 -3.2276558 -3.2276558 -0.044843971 0.021964759 -0.16464163 0.0081449581 -3.2276558 0 112000 -3.2276559 -3.2276559 -0.048893673 -0.028365472 -0.1157005 -0.0026150426 -3.2276559 0 112100 -3.2276559 -3.2276559 0.017102396 0.025658082 0.040416827 -0.014767722 -3.2276559 0 112200 -3.2276559 -3.2276559 0.004694921 0.0097130001 0.018874375 -0.014502612 -3.2276559 0 112300 -3.2276559 -3.2276559 0.00043249827 0.0013789194 0.0027866184 -0.002868043 -3.2276559 0 112400 -3.2276559 -3.2276559 -0.00059587404 -0.00080311024 -0.00070408347 -0.00028042842 -3.2276559 0 112500 -3.2276559 -3.2276559 -3.1522128e-05 -2.7646329e-05 -2.4717792e-05 -4.2202264e-05 -3.2276559 0 112600 -3.2276559 -3.2276559 -2.957434e-07 1.5305595e-07 1.1326493e-07 -1.1535511e-06 -3.2276559 0 112608 -3.2276559 -3.2276559 -9.2497583e-07 -9.5671487e-07 -8.1903186e-07 -9.9918075e-07 -3.2276559 0 Loop time of 10.2741 on 1 procs for 938 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 = -3.22729842012 -3.22765591668 -3.22765591668 Force two-norm initial, final = 0.0450298 2.484e-09 Force max component initial, final = 0.0431088 1.43878e-09 Final line search alpha, max atom move = 1 1.43878e-09 Iterations, force evaluations = 938 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.388 | 9.388 | 9.388 | 0.0 | 91.38 Neigh | 0.0047524 | 0.0047524 | 0.0047524 | 0.0 | 0.05 Comm | 0.20255 | 0.20255 | 0.20255 | 0.0 | 1.97 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0021102 | 0.0021102 | 0.0021102 | 0.0 | 0.02 Other | | 0.6763 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112608 -3.2241309 -3.2241309 10.886582 1.5054778 -1.2707333 32.425002 -3.2241309 0 112700 -3.224517 -3.224517 -1.5875461 -1.1503103 -2.255526 -1.356802 -3.224517 0 112800 -3.2245315 -3.2245315 -0.30717866 -0.56777464 -0.41492718 0.061165837 -3.2245315 0 112900 -3.2245365 -3.2245365 -0.29469573 -0.44014988 0.097580325 -0.54151765 -3.2245365 0 113000 -3.2245402 -3.2245402 -0.073277403 -0.08341307 -0.1053927 -0.031026444 -3.2245402 0 113100 -3.2245403 -3.2245403 -0.00082014608 0.0012081822 -0.0025236105 -0.0011450099 -3.2245403 0 113200 -3.2245404 -3.2245404 6.0220244e-05 0.00039257469 -0.00041128678 0.00019937283 -3.2245404 0 113300 -3.2245404 -3.2245404 2.69926e-05 -2.3023658e-06 -1.1383118e-05 9.4663285e-05 -3.2245404 0 113314 -3.2245404 -3.2245404 -1.1407482e-08 2.1818363e-07 -6.795914e-09 -2.4561016e-07 -3.2245404 0 Loop time of 7.75303 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 = -3.22413088816 -3.22454035005 -3.22454035005 Force two-norm initial, final = 0.0484814 2.29371e-08 Force max component initial, final = 0.0467213 4.70824e-09 Final line search alpha, max atom move = 0.5 2.35412e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9413 | 6.9413 | 6.9413 | 0.0 | 89.53 Neigh | 0.02175 | 0.02175 | 0.02175 | 0.0 | 0.28 Comm | 0.18689 | 0.18689 | 0.18689 | 0.0 | 2.41 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.021932 | 0.021932 | 0.021932 | 0.0 | 0.28 Other | | 0.5808 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 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 : 113314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113314 -3.2211667 -3.2211667 10.686016 0.37366718 -0.58188642 32.266269 -3.2211667 0 113400 -3.2215662 -3.2215662 0.51556486 1.1584344 0.76546101 -0.37720086 -3.2215662 0 113500 -3.2215675 -3.2215675 0.03368478 0.052908004 -0.024557971 0.072704307 -3.2215675 0 113600 -3.2215676 -3.2215676 0.020161846 -0.0038552703 0.035069894 0.029270916 -3.2215676 0 113700 -3.2215676 -3.2215676 -0.0062941235 -0.0047635916 -0.0078014306 -0.0063173484 -3.2215676 0 113800 -3.2215676 -3.2215676 -0.0012606015 -0.0018501509 -0.00076562526 -0.0011660285 -3.2215676 0 113900 -3.2215676 -3.2215676 -0.00027397351 -0.00013772488 -0.00039717186 -0.00028702379 -3.2215676 0 114000 -3.2215676 -3.2215676 -3.5141929e-05 -3.5293931e-05 -3.6604678e-05 -3.3527177e-05 -3.2215676 0 114019 -3.2215676 -3.2215676 1.1334421e-07 4.8505621e-06 7.2800924e-07 -5.2385387e-06 -3.2215676 0 Loop time of 7.71908 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 = -3.22116670412 -3.2215676241 -3.2215676241 Force two-norm initial, final = 0.0481426 1.13737e-08 Force max component initial, final = 0.046521 7.55243e-09 Final line search alpha, max atom move = 0.5 3.77622e-09 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0548 | 7.0548 | 7.0548 | 0.0 | 91.39 Neigh | 0.0046887 | 0.0046887 | 0.0046887 | 0.0 | 0.06 Comm | 0.22334 | 0.22334 | 0.22334 | 0.0 | 2.89 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.02 Other | | 0.4343 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 114019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114019 -3.2185248 -3.2185248 9.9100505 -0.38821861 -0.15653002 30.2749 -3.2185248 0 114100 -3.2188769 -3.2188769 -0.026487115 0.24099546 -0.0076026119 -0.31285419 -3.2188769 0 114200 -3.2188775 -3.2188775 0.089599893 0.11518346 0.17155045 -0.017934229 -3.2188775 0 114300 -3.2188775 -3.2188775 0.00022650136 0.00025254743 0.00046650336 -3.9546711e-05 -3.2188775 0 114385 -3.2188775 -3.2188775 -2.6084045e-05 -5.485659e-05 1.5279124e-05 -3.8674671e-05 -3.2188775 0 Loop time of 4.01847 on 1 procs for 366 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 = -3.21852480879 -3.21887750011 -3.21887750011 Force two-norm initial, final = 0.0451424 1.19079e-07 Force max component initial, final = 0.0436776 7.91987e-08 Final line search alpha, max atom move = 0.5 3.95993e-08 Iterations, force evaluations = 366 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6276 | 3.6276 | 3.6276 | 0.0 | 90.27 Neigh | 0.003123 | 0.003123 | 0.003123 | 0.0 | 0.08 Comm | 0.083972 | 0.083972 | 0.083972 | 0.0 | 2.09 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.02 Other | | 0.3028 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114385 -3.2162442 -3.2162442 8.8350939 -0.82132595 0.08452358 27.242084 -3.2162442 0 114400 -3.2164879 -3.2164879 -0.78220324 -0.52608379 -0.9695424 -0.85098353 -3.2164879 0 114500 -3.2165315 -3.2165315 0.31592303 0.5559317 0.57555549 -0.18371811 -3.2165315 0 114600 -3.2165316 -3.2165316 0.057991254 0.037918971 0.040902587 0.095152202 -3.2165316 0 114700 -3.2165317 -3.2165317 0.00033667693 -0.00059564539 -0.00082050887 0.002426185 -3.2165317 0 114793 -3.2165317 -3.2165317 -1.4771481e-06 -1.1851031e-05 -1.9073047e-06 9.3268912e-06 -3.2165317 0 Loop time of 4.42808 on 1 procs for 408 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 = -3.21624419844 -3.21653168751 -3.21653168751 Force two-norm initial, final = 0.040616 2.72459e-07 Force max component initial, final = 0.0393266 6.22794e-08 Final line search alpha, max atom move = 0.5 3.11397e-08 Iterations, force evaluations = 408 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8763 | 3.8763 | 3.8763 | 0.0 | 87.54 Neigh | 0.053523 | 0.053523 | 0.053523 | 0.0 | 1.21 Comm | 0.11077 | 0.11077 | 0.11077 | 0.0 | 2.50 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.02 Other | | 0.3864 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 114793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114793 -3.2143229 -3.2143229 7.6282433 -1.0168174 0.19843577 23.703112 -3.2143229 0 114800 -3.2144664 -3.2144664 0.83356542 0.066556259 -0.12532415 2.5594642 -3.2144664 0 114900 -3.2145428 -3.2145428 0.10247056 -0.031751379 -0.19544083 0.5346039 -3.2145428 0 115000 -3.214543 -3.214543 -0.053082587 -0.16330437 -0.074013836 0.078070442 -3.214543 0 115100 -3.214543 -3.214543 0.00013975818 -0.00042931519 0.0016599471 -0.00081135734 -3.214543 0 115200 -3.214543 -3.214543 0.00081032406 0.0026741946 -0.00092544508 0.00068222267 -3.214543 0 115300 -3.214543 -3.214543 8.7065346e-05 3.9575188e-05 0.00012508639 9.6534459e-05 -3.214543 0 115400 -3.214543 -3.214543 4.2139252e-05 -1.0472417e-05 0.0001050681 3.1822074e-05 -3.214543 0 115470 -3.214543 -3.214543 1.5090706e-06 2.6323806e-06 2.895028e-07 1.6053285e-06 -3.214543 0 Loop time of 7.42715 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21432285514 -3.21454301844 -3.21454301844 Force two-norm initial, final = 0.0353438 1.03265e-08 Force max component initial, final = 0.0342378 3.80455e-09 Final line search alpha, max atom move = 1 3.80455e-09 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6227 | 6.6227 | 6.6227 | 0.0 | 89.17 Neigh | 0.042971 | 0.042971 | 0.042971 | 0.0 | 0.58 Comm | 0.1859 | 0.1859 | 0.1859 | 0.0 | 2.50 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.017913 | 0.017913 | 0.017913 | 0.0 | 0.24 Other | | 0.5574 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115470 -3.212739 -3.212739 6.3992643 -1.0414732 0.22787652 20.01139 -3.212739 0 115500 -3.2128877 -3.2128877 0.22712409 0.094542304 0.16389456 0.42293542 -3.2128877 0 115600 -3.2128966 -3.2128966 -0.37555552 -0.24921682 -0.32699809 -0.55045166 -3.2128966 0 115700 -3.2128976 -3.2128976 -0.091846979 -0.097621515 -0.1134085 -0.064510928 -3.2128976 0 115800 -3.2128981 -3.2128981 -0.086455029 -0.10609634 -0.067687323 -0.08558142 -3.2128981 0 115900 -3.2128984 -3.2128984 0.0014896642 0.0113139 0.018106901 -0.024951808 -3.2128984 0 116000 -3.2128984 -3.2128984 0.0014758586 0.0013821879 0.0031465762 -0.0001011884 -3.2128984 0 116100 -3.2128984 -3.2128984 0.0018334906 0.0024245999 0.001403443 0.0016724289 -3.2128984 0 116200 -3.2128984 -3.2128984 0.00015824514 0.00050208114 -9.3664506e-05 6.6318784e-05 -3.2128984 0 116286 -3.2128984 -3.2128984 3.9158695e-05 -8.8821086e-05 -0.00016284745 0.00036914462 -3.2128984 0 Loop time of 8.94747 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21273901192 -3.21289843878 -3.21289843878 Force two-norm initial, final = 0.0298445 7.08748e-07 Force max component initial, final = 0.0289207 5.335e-07 Final line search alpha, max atom move = 1 5.335e-07 Iterations, force evaluations = 816 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1528 | 8.1528 | 8.1528 | 0.0 | 91.12 Neigh | 0.0046966 | 0.0046966 | 0.0046966 | 0.0 | 0.05 Comm | 0.13988 | 0.13988 | 0.13988 | 0.0 | 1.56 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.018239 | 0.018239 | 0.018239 | 0.0 | 0.20 Other | | 0.6315 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116286 -3.2114661 -3.2114661 5.2097536 -0.95787611 0.22165139 16.365485 -3.2114661 0 116300 -3.211557 -3.211557 -0.47481502 -0.12219648 -1.2571386 -0.045109948 -3.211557 0 116400 -3.2115742 -3.2115742 0.092777346 0.84864146 -0.24536221 -0.32494721 -3.2115742 0 116500 -3.2115746 -3.2115746 -0.033663157 -0.018365495 -0.073302406 -0.0093215704 -3.2115746 0 116600 -3.2115747 -3.2115747 0.019082776 0.0008387487 0.04986416 0.0065454195 -3.2115747 0 116700 -3.2115747 -3.2115747 0.00045687328 -0.0003831608 0.0017928503 -3.9069633e-05 -3.2115747 0 116800 -3.2115747 -3.2115747 -7.990519e-05 0.00047386633 -0.00040878092 -0.00030480098 -3.2115747 0 116841 -3.2115747 -3.2115747 0.00010422541 4.3317259e-05 9.1382755e-05 0.00017797621 -3.2115747 0 Loop time of 6.0931 on 1 procs for 555 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2114660973 -3.21157465812 -3.21157465812 Force two-norm initial, final = 0.0244113 3.2279e-07 Force max component initial, final = 0.0236625 2.57337e-07 Final line search alpha, max atom move = 1 2.57337e-07 Iterations, force evaluations = 555 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3186 | 5.3186 | 5.3186 | 0.0 | 87.29 Neigh | 0.053685 | 0.053685 | 0.053685 | 0.0 | 0.88 Comm | 0.17535 | 0.17535 | 0.17535 | 0.0 | 2.88 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.017507 | 0.017507 | 0.017507 | 0.0 | 0.29 Other | | 0.5277 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116841 -3.2104783 -3.2104783 4.0865261 -0.79258309 0.19653244 12.855629 -3.2104783 0 116900 -3.2105426 -3.2105426 0.65790144 1.6646705 -0.060146432 0.36918028 -3.2105426 0 117000 -3.2105463 -3.2105463 0.0987551 0.21868028 0.00017385863 0.077411162 -3.2105463 0 117100 -3.2105465 -3.2105465 0.00091444474 0.024263965 -0.018152163 -0.003368468 -3.2105465 0 117200 -3.2105465 -3.2105465 0.021194472 0.010846079 0.03926583 0.013471506 -3.2105465 0 117300 -3.2105465 -3.2105465 -0.028567559 -0.04457023 -0.014692689 -0.026439757 -3.2105465 0 117400 -3.2105465 -3.2105465 0.0010315603 0.0077771214 -0.0052223092 0.00053986867 -3.2105465 0 117500 -3.2105465 -3.2105465 0.0007063894 -0.0003181286 0.0016543863 0.00078291052 -3.2105465 0 117600 -3.2105465 -3.2105465 -0.00015515039 0.00015359831 0.00030369333 -0.00092274281 -3.2105465 0 117700 -3.2105465 -3.2105465 -1.3098112e-06 5.2800084e-05 3.5316917e-05 -9.2046435e-05 -3.2105465 0 117702 -3.2105465 -3.2105465 1.5938247e-05 -2.1096816e-05 -1.2184559e-05 8.1096115e-05 -3.2105465 0 Loop time of 9.37992 on 1 procs for 861 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21047829136 -3.2105465208 -3.2105465208 Force two-norm initial, final = 0.0191771 1.35889e-07 Force max component initial, final = 0.018595 1.17303e-07 Final line search alpha, max atom move = 1 1.17303e-07 Iterations, force evaluations = 861 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5412 | 8.5412 | 8.5412 | 0.0 | 91.06 Neigh | 0.037452 | 0.037452 | 0.037452 | 0.0 | 0.40 Comm | 0.20734 | 0.20734 | 0.20734 | 0.0 | 2.21 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.01829 | 0.01829 | 0.01829 | 0.0 | 0.19 Other | | 0.5753 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117702 -3.2097527 -3.2097527 3.0027553 -0.62924394 0.14910004 9.4884097 -3.2097527 0 117800 -3.2097907 -3.2097907 0.030814477 0.0560675 -0.01796083 0.054336761 -3.2097907 0 117900 -3.2097907 -3.2097907 0.022562055 0.01272157 0.022098772 0.032865824 -3.2097907 0 118000 -3.2097907 -3.2097907 4.7162519e-05 0.00012379312 2.6250759e-05 -8.5563243e-06 -3.2097907 0 118054 -3.2097907 -3.2097907 -1.3187997e-05 -5.8626884e-06 -2.557372e-05 -8.1275809e-06 -3.2097907 0 Loop time of 3.84292 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 = energy tolerance Energy initial, next-to-last, final = -3.20975269306 -3.20979069726 -3.20979069726 Force two-norm initial, final = 0.014158 4.07834e-08 Force max component initial, final = 0.0137288 3.70108e-08 Final line search alpha, max atom move = 1 3.70108e-08 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4225 | 3.4225 | 3.4225 | 0.0 | 89.06 Neigh | 0.035686 | 0.035686 | 0.035686 | 0.0 | 0.93 Comm | 0.067068 | 0.067068 | 0.067068 | 0.0 | 1.75 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.02 Other | | 0.3167 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118054 -3.2092714 -3.2092714 1.9952194 -0.42779964 0.11107848 6.3023795 -3.2092714 0 118100 -3.2092875 -3.2092875 -0.39088721 -0.18433791 -0.55741819 -0.43090551 -3.2092875 0 118200 -3.2092884 -3.2092884 0.013875233 0.049029325 0.16051886 -0.16792248 -3.2092884 0 118300 -3.2092885 -3.2092885 0.056759916 0.05945989 0.057314768 0.05350509 -3.2092885 0 118400 -3.2092885 -3.2092885 0.00087110472 -0.0055998971 -0.0049926737 0.013205885 -3.2092885 0 118500 -3.2092885 -3.2092885 -0.00016345209 0.0015451792 -0.0028656908 0.00083015532 -3.2092885 0 118600 -3.2092885 -3.2092885 1.2180474e-05 6.9866841e-06 -6.4531758e-06 3.6007913e-05 -3.2092885 0 118700 -3.2092885 -3.2092885 2.3074503e-05 -2.386744e-06 7.4398836e-06 6.417037e-05 -3.2092885 0 118760 -3.2092885 -3.2092885 1.5494322e-09 4.9956323e-09 8.1854777e-10 -1.1658836e-09 -3.2092885 0 Loop time of 7.64459 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 = -3.20927140169 -3.20928850064 -3.20928850064 Force two-norm initial, final = 0.00940516 4.73334e-10 Force max component initial, final = 0.00912115 1.1992e-10 Final line search alpha, max atom move = 0.5 5.99602e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9398 | 6.9398 | 6.9398 | 0.0 | 90.78 Neigh | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 0.02 Comm | 0.15386 | 0.15386 | 0.15386 | 0.0 | 2.01 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.02 Other | | 0.5475 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118760 -3.2090226 -3.2090226 1.0376854 -0.21720611 0.056871008 3.2733914 -3.2090226 0 118800 -3.2090271 -3.2090271 0.0019776927 0.029051265 0.026233943 -0.04935213 -3.2090271 0 118900 -3.2090272 -3.2090272 0.0024224764 0.0042236592 -0.00098095809 0.0040247279 -3.2090272 0 119000 -3.2090272 -3.2090272 0.00029609267 -3.4381619e-05 0.00052932206 0.00039333757 -3.2090272 0 119100 -3.2090272 -3.2090272 1.2889853e-05 9.7962929e-05 -3.9840676e-05 -1.9452694e-05 -3.2090272 0 119115 -3.2090272 -3.2090272 -5.1043916e-09 -1.0621441e-08 1.0119393e-07 -1.0588566e-07 -3.2090272 0 Loop time of 3.83916 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 = -3.2090225545 -3.20902724055 -3.20902724055 Force two-norm initial, final = 0.00488385 1.03531e-08 Force max component initial, final = 0.0047382 3.04384e-09 Final line search alpha, max atom move = 0.5 1.52192e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3773 | 3.3773 | 3.3773 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099387 | 0.099387 | 0.099387 | 0.0 | 2.59 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.017097 | 0.017097 | 0.017097 | 0.0 | 0.45 Other | | 0.3452 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119115 -3.2089997 -3.2089997 0.11683429 -0.019096981 0.0032267052 0.36637315 -3.2089997 0 119200 -3.2089998 -3.2089998 0.024845729 0.031863471 0.017477961 0.025195755 -3.2089998 0 119300 -3.2089998 -3.2089998 -0.0041132329 0.0083972626 -0.011366188 -0.0093707737 -3.2089998 0 119400 -3.2089998 -3.2089998 -0.0011416597 -9.4601299e-05 -0.0039283546 0.00059797681 -3.2089998 0 119471 -3.2089998 -3.2089998 1.3047037e-05 3.3916187e-05 -2.4979987e-06 7.7229238e-06 -3.2089998 0 Loop time of 3.85364 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 = -3.20899971555 -3.20899977033 -3.20899977033 Force two-norm initial, final = 0.000544402 4.69305e-07 Force max component initial, final = 0.000530368 9.35887e-08 Final line search alpha, max atom move = 0.5 4.67943e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4195 | 3.4195 | 3.4195 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066968 | 0.066968 | 0.066968 | 0.0 | 1.74 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.017096 | 0.017096 | 0.017096 | 0.0 | 0.44 Other | | 0.35 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119471 -3.2092024 -3.2092024 -0.79516051 0.17354909 -0.04714438 -2.5118863 -3.2092024 0 119500 -3.209205 -3.209205 0.17845265 -0.010407764 0.39443849 0.15132722 -3.209205 0 119600 -3.2092053 -3.2092053 -0.054437942 -0.035072303 -0.034278568 -0.093962956 -3.2092053 0 119700 -3.2092053 -3.2092053 0.0020025591 -0.0015680428 -0.0091447067 0.016720427 -3.2092053 0 119800 -3.2092053 -3.2092053 0.001103342 -0.0027496085 0.0095747598 -0.0035151255 -3.2092053 0 119900 -3.2092053 -3.2092053 0.0010408311 0.0021611764 0.00090491395 5.6402893e-05 -3.2092053 0 120000 -3.2092053 -3.2092053 -0.00025806834 -0.00020835021 -0.00024902798 -0.00031682683 -3.2092053 0 120100 -3.2092053 -3.2092053 3.4025925e-05 -2.2295334e-05 3.1538034e-05 9.2835075e-05 -3.2092053 0 120177 -3.2092053 -3.2092053 -9.622005e-09 -1.3972456e-07 8.2011008e-08 2.8847538e-08 -3.2092053 0 Loop time of 7.60563 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.20920244766 -3.20920530179 -3.20920530179 Force two-norm initial, final = 0.00374811 1.36159e-08 Force max component initial, final = 0.00363628 2.87536e-09 Final line search alpha, max atom move = 0.5 1.43768e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8732 | 6.8732 | 6.8732 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2149 | 0.2149 | 0.2149 | 0.0 | 2.83 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0016234 | 0.0016234 | 0.0016234 | 0.0 | 0.02 Other | | 0.5157 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 120177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120177 -3.2096363 -3.2096363 -1.6924633 0.34243978 -0.095659976 -5.3241698 -3.2096363 0 120200 -3.2096481 -3.2096481 0.056223404 0.0098720275 0.002968082 0.1558301 -3.2096481 0 120300 -3.2096493 -3.2096493 0.062840833 0.11963911 0.098804625 -0.029921236 -3.2096493 0 120400 -3.2096493 -3.2096493 0.0089398077 0.022085856 0.0080314562 -0.0032978893 -3.2096493 0 120500 -3.2096493 -3.2096493 0.001650582 0.0026206541 -0.00098504498 0.0033161369 -3.2096493 0 120552 -3.2096493 -3.2096493 1.7420486e-05 -1.0944548e-05 3.782164e-05 2.5384365e-05 -3.2096493 0 Loop time of 4.06086 on 1 procs for 375 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 = -3.20963628173 -3.20964930706 -3.20964930706 Force two-norm initial, final = 0.00794171 2.96432e-07 Force max component initial, final = 0.0077069 5.47408e-08 Final line search alpha, max atom move = 0.5 2.73704e-08 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6825 | 3.6825 | 3.6825 | 0.0 | 90.68 Neigh | 0.00156 | 0.00156 | 0.00156 | 0.0 | 0.04 Comm | 0.051614 | 0.051614 | 0.051614 | 0.0 | 1.27 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.02 Other | | 0.3242 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120552 -3.2103128 -3.2103128 -2.5833818 0.50065728 -0.14176732 -8.1090354 -3.2103128 0 120600 -3.2103415 -3.2103415 -0.0340983 -0.36832779 0.12936141 0.13667148 -3.2103415 0 120700 -3.2103429 -3.2103429 -0.096791252 0.046238733 -0.13596659 -0.2006459 -3.2103429 0 120800 -3.2103433 -3.2103433 0.016197199 0.053515513 0.094983693 -0.09990761 -3.2103433 0 120900 -3.2103434 -3.2103434 -0.001791786 -0.016855058 0.035934497 -0.024454798 -3.2103434 0 121000 -3.2103435 -3.2103435 -0.0025786017 -0.037069247 0.029004701 0.00032874129 -3.2103435 0 121100 -3.2103435 -3.2103435 0.0064884258 0.0023672496 0.0098156309 0.0072823968 -3.2103435 0 121200 -3.2103435 -3.2103435 0.00025217868 -0.0010051414 0.0016017703 0.0001599072 -3.2103435 0 121300 -3.2103435 -3.2103435 -0.00046612029 -0.00051693397 -0.00045317622 -0.00042825067 -3.2103435 0 121400 -3.2103435 -3.2103435 -1.8304954e-05 -2.9878897e-05 -3.3981241e-05 8.9452743e-06 -3.2103435 0 121500 -3.2103435 -3.2103435 -9.1769161e-07 -2.4634728e-06 -2.4771676e-06 2.1875656e-06 -3.2103435 0 121600 -3.2103435 -3.2103435 3.0450628e-07 -1.4511413e-07 6.2553786e-08 9.9607917e-07 -3.2103435 0 121624 -3.2103435 -3.2103435 -7.7341803e-10 -3.575679e-08 -5.7143224e-08 9.057976e-08 -3.2103435 0 Loop time of 11.7544 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21031277281 -3.21034348568 -3.21034348568 Force two-norm initial, final = 0.0120944 1.97062e-10 Force max component initial, final = 0.0117364 1.31096e-10 Final line search alpha, max atom move = 0.5 6.55481e-11 Iterations, force evaluations = 1072 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.746 | 10.746 | 10.746 | 0.0 | 91.42 Neigh | 0.017895 | 0.017895 | 0.017895 | 0.0 | 0.15 Comm | 0.34109 | 0.34109 | 0.34109 | 0.0 | 2.90 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.0025756 | 0.0025756 | 0.0025756 | 0.0 | 0.02 Other | | 0.6466 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121624 -3.2112487 -3.2112487 -3.4815579 0.63056204 -0.18732848 -10.887907 -3.2112487 0 121700 -3.2113044 -3.2113044 -0.37038255 -0.85526425 0.042220151 -0.29810355 -3.2113044 0 121800 -3.211305 -3.211305 -0.03436535 -0.023404049 -0.04100496 -0.038687041 -3.211305 0 121900 -3.211305 -3.211305 -0.016689924 0.035472496 -0.057920083 -0.027622186 -3.211305 0 122000 -3.211305 -3.211305 -8.5911116e-05 0.0013680678 0.0035065351 -0.0051323363 -3.211305 0 122100 -3.211305 -3.211305 -0.0010805644 0.008504022 -0.0077276604 -0.0040180547 -3.211305 0 122200 -3.211305 -3.211305 -6.2888499e-05 -0.00021572274 0.00012663696 -9.9579708e-05 -3.211305 0 122300 -3.211305 -3.211305 -6.3195096e-06 5.507e-06 -8.5441247e-06 -1.5921404e-05 -3.211305 0 122337 -3.211305 -3.211305 -2.0474486e-07 2.3415868e-07 7.1750338e-07 -1.5658967e-06 -3.211305 0 Loop time of 7.77336 on 1 procs for 713 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 = -3.211248707 -3.21130498765 -3.21130498765 Force two-norm initial, final = 0.0162371 2.8225e-09 Force max component initial, final = 0.0157548 2.26581e-09 Final line search alpha, max atom move = 0.5 1.13291e-09 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1935 | 7.1935 | 7.1935 | 0.0 | 92.54 Neigh | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 0.02 Comm | 0.17171 | 0.17171 | 0.17171 | 0.0 | 2.21 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.001797 | 0.001797 | 0.001797 | 0.0 | 0.02 Other | | 0.4045 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122337 -3.2124659 -3.2124659 -4.3897529 0.72712548 -0.21589542 -13.680489 -3.2124659 0 122400 -3.2125541 -3.2125541 -0.17115935 -0.29394145 0.041331217 -0.26086782 -3.2125541 0 122500 -3.212556 -3.212556 0.070897085 0.073988073 0.11558878 0.023114406 -3.212556 0 122600 -3.212556 -3.212556 -0.0010279991 -0.082362698 0.051149766 0.028128934 -3.212556 0 122700 -3.212556 -3.212556 0.00068684974 0.0012116975 -0.00080140222 0.0016502539 -3.212556 0 122800 -3.212556 -3.212556 -0.00041615133 -0.00065993381 -0.0022556168 0.0016670966 -3.212556 0 122900 -3.212556 -3.212556 -4.9482295e-06 -1.580824e-05 1.0216159e-07 8.6138977e-07 -3.212556 0 122958 -3.212556 -3.212556 2.4929696e-08 1.3124868e-07 -1.4021457e-08 -4.2438137e-08 -3.212556 0 Loop time of 6.73184 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 = -3.21246587383 -3.21255603442 -3.21255603442 Force two-norm initial, final = 0.0203981 2.15712e-10 Force max component initial, final = 0.0197897 1.89785e-10 Final line search alpha, max atom move = 1 1.89785e-10 Iterations, force evaluations = 621 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1608 | 6.1608 | 6.1608 | 0.0 | 91.52 Neigh | 0.017843 | 0.017843 | 0.017843 | 0.0 | 0.27 Comm | 0.11341 | 0.11341 | 0.11341 | 0.0 | 1.68 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.017663 | 0.017663 | 0.017663 | 0.0 | 0.26 Other | | 0.4218 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122958 -3.213989 -3.213989 -5.308849 0.77687992 -0.23154925 -16.471878 -3.213989 0 123000 -3.2141166 -3.2141166 -0.055847387 -0.19960128 -0.15897835 0.19103747 -3.2141166 0 123100 -3.2141215 -3.2141215 0.012396995 -0.0022540496 0.04371756 -0.0042725257 -3.2141215 0 123200 -3.2141215 -3.2141215 -0.00037821959 -0.00012117915 9.571348e-05 -0.0011091931 -3.2141215 0 123300 -3.2141215 -3.2141215 -0.00010780541 -0.00018833812 0.00036946003 -0.00050453814 -3.2141215 0 123322 -3.2141215 -3.2141215 -2.4604504e-07 -6.4894107e-07 -1.3392432e-07 4.4730278e-08 -3.2141215 0 Loop time of 3.94586 on 1 procs for 364 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 = -3.21398896265 -3.2141214866 -3.2141214866 Force two-norm initial, final = 0.0245559 2.09006e-08 Force max component initial, final = 0.0238187 5.06497e-09 Final line search alpha, max atom move = 0.5 2.53248e-09 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5858 | 3.5858 | 3.5858 | 0.0 | 90.87 Neigh | 0.001555 | 0.001555 | 0.001555 | 0.0 | 0.04 Comm | 0.051262 | 0.051262 | 0.051262 | 0.0 | 1.30 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.02 Other | | 0.3063 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123322 -3.215843 -3.215843 -6.2292563 0.74287038 -0.22476226 -19.205877 -3.215843 0 123400 -3.2160201 -3.2160201 -0.18275082 -0.17364909 -0.66827678 0.29367342 -3.2160201 0 123500 -3.2160256 -3.2160256 0.027558819 0.07957953 0.097898083 -0.094801157 -3.2160256 0 123600 -3.2160257 -3.2160257 0.020818147 0.076078832 0.043407793 -0.057032184 -3.2160257 0 123700 -3.2160257 -3.2160257 0.0024299547 0.0015469579 0.0031612498 0.0025816564 -3.2160257 0 123800 -3.2160257 -3.2160257 -0.0033863768 -0.00074742906 -0.0040360615 -0.0053756398 -3.2160257 0 123900 -3.2160257 -3.2160257 2.9130068e-06 -2.396009e-06 -1.4687112e-06 1.2603741e-05 -3.2160257 0 124000 -3.2160257 -3.2160257 2.2269361e-07 5.9110844e-07 1.5058831e-06 -1.4289107e-06 -3.2160257 0 124028 -3.2160257 -3.2160257 -2.5706302e-10 -5.9122043e-10 1.8004714e-10 -3.6001578e-10 -3.2160257 0 Loop time of 7.67057 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 = -3.2158429679 -3.21602572556 -3.21602572556 Force two-norm initial, final = 0.0286274 2.468e-10 Force max component initial, final = 0.0277598 5.12345e-11 Final line search alpha, max atom move = 0.5 2.56172e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7989 | 6.7989 | 6.7989 | 0.0 | 88.64 Neigh | 0.053546 | 0.053546 | 0.053546 | 0.0 | 0.70 Comm | 0.26826 | 0.26826 | 0.26826 | 0.0 | 3.50 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.02 Other | | 0.548 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 124028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124028 -3.2180463 -3.2180463 -7.122749 0.59615394 -0.15853442 -21.805866 -3.2180463 0 124100 -3.218279 -3.218279 -0.33813219 -0.37874957 -0.27731426 -0.35833273 -3.218279 0 124200 -3.2182841 -3.2182841 -0.64598555 -0.98836489 -0.52229067 -0.42730108 -3.2182841 0 124300 -3.2182848 -3.2182848 -0.028982934 -0.041090384 -0.014820919 -0.031037498 -3.2182848 0 124400 -3.2182849 -3.2182849 -0.0081737341 0.016236308 -0.01098814 -0.029769371 -3.2182849 0 124500 -3.2182849 -3.2182849 0.0005736059 0.00048549484 -0.00041803526 0.0016533581 -3.2182849 0 124600 -3.2182849 -3.2182849 -0.0020556058 -0.0051887285 0.00084769957 -0.0018257886 -3.2182849 0 124700 -3.2182849 -3.2182849 0.0001193659 0.00025808299 0.00014419753 -4.4182807e-05 -3.2182849 0 124703 -3.2182849 -3.2182849 -1.1800359e-05 5.8674531e-05 -6.358752e-05 -3.0488088e-05 -3.2182849 0 Loop time of 7.29007 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21804633505 -3.21828487128 -3.21828487128 Force two-norm initial, final = 0.0324986 1.48875e-07 Force max component initial, final = 0.0315015 9.18144e-08 Final line search alpha, max atom move = 1 9.18144e-08 Iterations, force evaluations = 675 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6493 | 6.6493 | 6.6493 | 0.0 | 91.21 Neigh | 0.0031309 | 0.0031309 | 0.0031309 | 0.0 | 0.04 Comm | 0.16502 | 0.16502 | 0.16502 | 0.0 | 2.26 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.001529 | 0.001529 | 0.001529 | 0.0 | 0.02 Other | | 0.4708 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124703 -3.2205995 -3.2205995 -7.9424519 0.29510388 -0.0064154233 -24.116044 -3.2205995 0 124800 -3.2208893 -3.2208893 -0.27747365 -0.65481343 -0.37664892 0.19904139 -3.2208893 0 124900 -3.2208935 -3.2208935 -0.014953946 -0.048322852 0.050273899 -0.046812885 -3.2208935 0 125000 -3.2208937 -3.2208937 -0.012527555 0.0044686296 0.0082348782 -0.050286172 -3.2208937 0 125100 -3.2208937 -3.2208937 0.00053194386 -0.0016185963 -0.0055429857 0.0087574136 -3.2208937 0 125200 -3.2208937 -3.2208937 0.0027233164 -0.00062370214 0.00075225508 0.0080413962 -3.2208937 0 125300 -3.2208937 -3.2208937 0.0021516862 0.0005092375 0.0016046973 0.0043411238 -3.2208937 0 125400 -3.2208937 -3.2208937 0.00056255075 0.00043252794 0.00035227194 0.00090285238 -3.2208937 0 125412 -3.2208937 -3.2208937 9.0513785e-07 4.8713944e-05 5.7740188e-05 -0.00010373872 -3.2208937 0 Loop time of 7.73231 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 = -3.22059947817 -3.22089370022 -3.22089370022 Force two-norm initial, final = 0.0359399 2.95202e-07 Force max component initial, final = 0.0348189 1.49781e-07 Final line search alpha, max atom move = 0.5 7.48907e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0377 | 7.0377 | 7.0377 | 0.0 | 91.02 Neigh | 0.024009 | 0.024009 | 0.024009 | 0.0 | 0.31 Comm | 0.14303 | 0.14303 | 0.14303 | 0.0 | 1.85 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.0016508 | 0.0016508 | 0.0016508 | 0.0 | 0.02 Other | | 0.5256 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 125412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125412 -3.2234656 -3.2234656 -8.575327 -0.22126749 0.27616926 -25.780883 -3.2234656 0 125500 -3.223792 -3.223792 -0.32113423 -0.383933 -0.55297451 -0.026495177 -3.223792 0 125600 -3.2237981 -3.2237981 -0.2898979 -0.35750089 -0.37321706 -0.13897575 -3.2237981 0 125700 -3.2238007 -3.2238007 -0.43042234 -0.41157301 -0.40807031 -0.47162371 -3.2238007 0 125800 -3.2238044 -3.2238044 0.030969996 0.029259603 0.015455658 0.048194728 -3.2238044 0 125900 -3.2238046 -3.2238046 0.0020788652 -0.0020922176 0.0036726645 0.0046561487 -3.2238046 0 126000 -3.2238046 -3.2238046 0.0010559504 -0.00035270874 0.0022799976 0.0012405624 -3.2238046 0 126007 -3.2238046 -3.2238046 -6.1373093e-05 0.00018791758 4.2065139e-05 -0.000414102 -3.2238046 0 Loop time of 6.51741 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22346555708 -3.22380461258 -3.22380461258 Force two-norm initial, final = 0.0384372 1.02585e-06 Force max component initial, final = 0.0371997 5.97542e-07 Final line search alpha, max atom move = 1 5.97542e-07 Iterations, force evaluations = 595 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9545 | 5.9545 | 5.9545 | 0.0 | 91.36 Neigh | 0.073103 | 0.073103 | 0.073103 | 0.0 | 1.12 Comm | 0.11322 | 0.11322 | 0.11322 | 0.0 | 1.74 Output | 0.016616 | 0.016616 | 0.016616 | 0.0 | 0.25 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.02 Other | | 0.3586 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 126007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126007 -3.2265425 -3.2265425 -8.8731276 -1.0077644 0.75884922 -26.370468 -3.2265425 0 126100 -3.2268959 -3.2268959 0.1757562 -0.0038287716 0.21333262 0.31776475 -3.2268959 0 126200 -3.2268975 -3.2268975 0.28100635 0.23758538 0.52408624 0.081347437 -3.2268975 0 126300 -3.2268984 -3.2268984 0.061405669 0.086577997 0.03458123 0.063057781 -3.2268984 0 126400 -3.2268991 -3.2268991 -0.060690963 -0.077514334 -0.18238861 0.077830054 -3.2268991 0 126500 -3.2268992 -3.2268992 -0.0034004391 -0.0063828851 -0.011357268 0.0075388357 -3.2268992 0 126600 -3.2268992 -3.2268992 -0.0043374862 -0.013164963 -0.012157721 0.012310226 -3.2268992 0 126700 -3.2268992 -3.2268992 -4.1770817e-05 -0.00035685878 -0.00021423199 0.00044577832 -3.2268992 0 126718 -3.2268992 -3.2268992 2.0132348e-06 3.4892021e-05 3.176855e-05 -6.0620867e-05 -3.2268992 0 Loop time of 7.75082 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 = -3.22654252888 -3.22689920748 -3.22689920748 Force two-norm initial, final = 0.0393746 1.45468e-07 Force max component initial, final = 0.0380263 8.74221e-08 Final line search alpha, max atom move = 0.5 4.37111e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0283 | 7.0283 | 7.0283 | 0.0 | 90.68 Neigh | 0.027158 | 0.027158 | 0.027158 | 0.0 | 0.35 Comm | 0.20444 | 0.20444 | 0.20444 | 0.0 | 2.64 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0016527 | 0.0016527 | 0.0016527 | 0.0 | 0.02 Other | | 0.4889 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 126718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126718 -3.2296325 -3.2296325 -8.6260255 -2.0919178 1.5133861 -25.299545 -3.2296325 0 126800 -3.2299584 -3.2299584 -0.40535321 -1.6092545 0.46434528 -0.071150394 -3.2299584 0 126900 -3.2299603 -3.2299603 -0.033297432 -0.1106479 0.037371655 -0.026616053 -3.2299603 0 127000 -3.2299604 -3.2299604 0.0065012396 0.013601364 0.01508982 -0.0091874649 -3.2299604 0 127100 -3.2299604 -3.2299604 -0.00048903284 -0.0033772263 -0.00064734497 0.0025574727 -3.2299604 0 127200 -3.2299604 -3.2299604 0.00014400649 0.00027493162 -0.00031811394 0.00047520178 -3.2299604 0 127300 -3.2299604 -3.2299604 1.124358e-05 9.8874785e-06 1.6363315e-05 7.4799466e-06 -3.2299604 0 127400 -3.2299604 -3.2299604 9.9491478e-07 6.7071938e-06 -2.3839723e-07 -3.4840522e-06 -3.2299604 0 127419 -3.2299604 -3.2299604 -3.5098092e-07 -4.0608604e-08 -1.7808258e-06 7.6849165e-07 -3.2299604 0 Loop time of 7.73638 on 1 procs for 701 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 = -3.22963250275 -3.22996038758 -3.22996038758 Force two-norm initial, final = 0.0379404 4.39548e-09 Force max component initial, final = 0.0364594 2.56493e-09 Final line search alpha, max atom move = 1 2.56493e-09 Iterations, force evaluations = 701 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0362 | 7.0362 | 7.0362 | 0.0 | 90.95 Neigh | 0.0062232 | 0.0062232 | 0.0062232 | 0.0 | 0.08 Comm | 0.16818 | 0.16818 | 0.16818 | 0.0 | 2.17 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 0.02 Other | | 0.5236 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24960 ave 24960 max 24960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24960 Ave neighs/atom = 215.172 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 : 127419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127419 -3.2324257 -3.2324257 -7.6070697 -3.4201425 2.582479 -21.983546 -3.2324257 0 127500 -3.2326569 -3.2326569 -0.69687879 -1.342213 -1.4892435 0.74082018 -3.2326569 0 127600 -3.2326687 -3.2326687 -0.30951011 -0.62421567 -0.74636322 0.44204857 -3.2326687 0 127700 -3.2326709 -3.2326709 -0.0055362167 -0.064045378 -0.12697449 0.17441122 -3.2326709 0 127800 -3.2326711 -3.2326711 0.022447492 0.075610155 -0.025548525 0.017280846 -3.2326711 0 127900 -3.2326712 -3.2326712 0.0031180956 -0.024671418 0.053538611 -0.019512906 -3.2326712 0 128000 -3.2326712 -3.2326712 -0.024521851 -0.043500318 -0.038838373 0.0087731387 -3.2326712 0 128100 -3.2326712 -3.2326712 -0.018640824 -0.0115723 -0.019056677 -0.025293494 -3.2326712 0 128200 -3.2326712 -3.2326712 -0.00053498057 -0.00077255883 -5.6783086e-05 -0.00077559981 -3.2326712 0 128300 -3.2326712 -3.2326712 6.579201e-06 1.7726213e-05 -2.3931108e-05 2.5942498e-05 -3.2326712 0 128400 -3.2326712 -3.2326712 2.390918e-07 2.2807817e-07 6.1381856e-07 -1.2462132e-07 -3.2326712 0 128475 -3.2326712 -3.2326712 -6.8549156e-09 -1.0270213e-07 1.9005419e-08 6.3131964e-08 -3.2326712 0 Loop time of 11.5199 on 1 procs for 1056 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 = -3.23242567708 -3.23267119247 -3.23267119247 Force two-norm initial, final = 0.0334051 2.01162e-10 Force max component initial, final = 0.0316629 1.47848e-10 Final line search alpha, max atom move = 0.5 7.39238e-11 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.342 | 10.342 | 10.342 | 0.0 | 89.78 Neigh | 0.040411 | 0.040411 | 0.040411 | 0.0 | 0.35 Comm | 0.46646 | 0.46646 | 0.46646 | 0.0 | 4.05 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0026062 | 0.0026062 | 0.0026062 | 0.0 | 0.02 Other | | 0.668 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 128475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128475 -3.2345482 -3.2345482 -5.7204626 -4.8229095 3.899043 -16.237521 -3.2345482 0 128500 -3.2346655 -3.2346655 0.5840981 1.0756034 2.8450955 -2.1684046 -3.2346655 0 128600 -3.2346797 -3.2346797 -0.026304513 -0.0046497849 -0.03203927 -0.042224484 -3.2346797 0 128700 -3.2346799 -3.2346799 -0.016098769 0.013158932 -0.039574136 -0.021881103 -3.2346799 0 128800 -3.2346799 -3.2346799 -0.0035632064 0.00096603735 -0.012010214 0.00035455755 -3.2346799 0 128900 -3.2346799 -3.2346799 5.5170415e-05 -0.0013445817 0.001351164 0.00015892898 -3.2346799 0 129000 -3.2346799 -3.2346799 -8.4861195e-06 -8.7873172e-05 4.5971875e-05 1.6442939e-05 -3.2346799 0 129100 -3.2346799 -3.2346799 -6.0010117e-06 -0.00016612989 -7.8682217e-06 0.00015599508 -3.2346799 0 129185 -3.2346799 -3.2346799 3.152743e-06 -4.6279696e-07 8.6082287e-06 1.3127971e-06 -3.2346799 0 Loop time of 7.74042 on 1 procs for 710 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 = -3.23454821797 -3.23467989707 -3.23467989707 Force two-norm initial, final = 0.025852 1.96626e-08 Force max component initial, final = 0.0233763 1.23869e-08 Final line search alpha, max atom move = 0.5 6.19346e-09 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9844 | 6.9844 | 6.9844 | 0.0 | 90.23 Neigh | 0.037308 | 0.037308 | 0.037308 | 0.0 | 0.48 Comm | 0.13439 | 0.13439 | 0.13439 | 0.0 | 1.74 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0016541 | 0.0016541 | 0.0016541 | 0.0 | 0.02 Other | | 0.5824 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 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 : 129185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129185 -3.2356958 -3.2356958 -3.086275 -5.9530182 5.2704883 -8.5762951 -3.2356958 0 129200 -3.235727 -3.235727 0.3379169 -0.51637977 -1.5574573 3.0875878 -3.235727 0 129300 -3.2357326 -3.2357326 0.10155398 0.15456797 0.1242762 0.025817769 -3.2357326 0 129400 -3.2357328 -3.2357328 0.029658444 0.041846709 0.044563085 0.002565537 -3.2357328 0 129500 -3.2357328 -3.2357328 0.035535638 0.016051657 0.05037728 0.040177976 -3.2357328 0 129600 -3.2357328 -3.2357328 0.00031948222 0.00064192925 0.0020000369 -0.0016835195 -3.2357328 0 129700 -3.2357328 -3.2357328 -3.6821362e-05 -0.00025946706 -5.5686404e-05 0.00020468938 -3.2357328 0 129800 -3.2357328 -3.2357328 1.1677236e-06 1.8552608e-06 1.6729768e-05 -1.5081859e-05 -3.2357328 0 129819 -3.2357328 -3.2357328 4.8106977e-06 -3.0447567e-06 1.0990184e-06 1.6377831e-05 -3.2357328 0 Loop time of 6.86142 on 1 procs for 634 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2356958015 -3.23573282103 -3.23573282103 Force two-norm initial, final = 0.0171839 3.33664e-08 Force max component initial, final = 0.0123429 2.35721e-08 Final line search alpha, max atom move = 1 2.35721e-08 Iterations, force evaluations = 634 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2342 | 6.2342 | 6.2342 | 0.0 | 90.86 Neigh | 0.035686 | 0.035686 | 0.035686 | 0.0 | 0.52 Comm | 0.17869 | 0.17869 | 0.17869 | 0.0 | 2.60 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 0.02 Other | | 0.4111 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129819 -3.2357963 -3.2357963 -0.23701049 -6.5499801 6.3344692 -0.4955205 -3.2357963 0 129900 -3.2357987 -3.2357987 0.0037202761 0.021269376 -0.025185777 0.015077229 -3.2357987 0 130000 -3.2357987 -3.2357987 0.0053833184 -0.0054301527 0.0050522842 0.016527824 -3.2357987 0 130100 -3.2357987 -3.2357987 0.002315247 0.0012467205 0.0034830991 0.0022159212 -3.2357987 0 130200 -3.2357987 -3.2357987 -0.00030193123 0.00012208303 -8.6373192e-06 -0.0010192394 -3.2357987 0 130300 -3.2357987 -3.2357987 0.00016345905 -0.00022397984 6.1500204e-05 0.00065285678 -3.2357987 0 130400 -3.2357987 -3.2357987 -2.5436566e-06 8.5297567e-06 -1.1494357e-06 -1.5011291e-05 -3.2357987 0 130500 -3.2357987 -3.2357987 5.2087683e-08 -3.1875633e-07 -3.3698891e-08 5.0871827e-07 -3.2357987 0 130530 -3.2357987 -3.2357987 -7.9050484e-10 4.9880585e-08 9.7323959e-08 -1.4957606e-07 -3.2357987 0 Loop time of 7.76326 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 = -3.23579629771 -3.2357986702 -3.2357986702 Force two-norm initial, final = 0.0131327 3.45442e-10 Force max component initial, final = 0.00942515 2.15234e-10 Final line search alpha, max atom move = 0.5 1.07617e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1229 | 7.1229 | 7.1229 | 0.0 | 91.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26438 | 0.26438 | 0.26438 | 0.0 | 3.41 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0016849 | 0.0016849 | 0.0016849 | 0.0 | 0.02 Other | | 0.374 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130530 -3.2348274 -3.2348274 2.916104 0.53787889 0.089723545 8.1207097 -3.2348274 0 130600 -3.234857 -3.234857 -0.18480843 -0.090796466 0.28868853 -0.75231735 -3.234857 0 130700 -3.2348571 -3.2348571 0.016872521 0.013685891 -0.015050866 0.051982539 -3.2348571 0 130800 -3.2348571 -3.2348571 -0.00042707578 -0.00042602188 -0.0001247657 -0.00073043975 -3.2348571 0 130848 -3.2348571 -3.2348571 -2.5700789e-05 -5.2711197e-05 -0.00018831169 0.00016392052 -3.2348571 0 Loop time of 3.49591 on 1 procs for 318 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 = -3.23482742418 -3.23485710603 -3.23485710603 Force two-norm initial, final = 0.0121672 3.83532e-07 Force max component initial, final = 0.0116852 2.71017e-07 Final line search alpha, max atom move = 1 2.71017e-07 Iterations, force evaluations = 318 633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2117 | 3.2117 | 3.2117 | 0.0 | 91.87 Neigh | 0.019502 | 0.019502 | 0.019502 | 0.0 | 0.56 Comm | 0.049217 | 0.049217 | 0.049217 | 0.0 | 1.41 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.02 Other | | 0.2146 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130848 -3.2339177 -3.2339177 2.7520897 -6.0362592 6.3065029 7.9860255 -3.2339177 0 130900 -3.2339463 -3.2339463 0.2803605 0.47023228 0.4333024 -0.062453172 -3.2339463 0 131000 -3.2339479 -3.2339479 0.024381475 0.14405255 0.1140018 -0.18490992 -3.2339479 0 131100 -3.233948 -3.233948 -0.0078230911 0.019235303 0.015582488 -0.058287064 -3.233948 0 131200 -3.2339481 -3.2339481 0.0017251033 0.0029058952 0.0032254074 -0.00095599277 -3.2339481 0 131300 -3.2339481 -3.2339481 -0.014551876 -0.020362594 -0.0091629445 -0.01413009 -3.2339481 0 131400 -3.2339481 -3.2339481 0.0024141721 -0.0015890492 0.005009911 0.0038216546 -3.2339481 0 131500 -3.2339481 -3.2339481 -0.0003826524 -0.00042329981 0.0016343865 -0.0023590439 -3.2339481 0 131600 -3.2339481 -3.2339481 0.00084841765 0.00055968184 7.6047109e-05 0.001909524 -3.2339481 0 131700 -3.2339481 -3.2339481 -3.2237744e-05 7.0820211e-05 0.00017956632 -0.00034709976 -3.2339481 0 131800 -3.2339481 -3.2339481 -7.2683843e-06 -9.2108771e-06 -1.5367929e-05 2.7736532e-06 -3.2339481 0 131900 -3.2339481 -3.2339481 4.9630702e-07 3.8752781e-07 6.628177e-07 4.3857554e-07 -3.2339481 0 132000 -3.2339481 -3.2339481 -2.1461969e-09 4.6763488e-09 -8.1320369e-08 7.0205429e-08 -3.2339481 0 132042 -3.2339481 -3.2339481 -6.0467116e-10 7.4048307e-10 -5.8143165e-10 -1.9730649e-09 -3.2339481 0 Loop time of 13.0413 on 1 procs for 1194 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 = -3.23391769756 -3.2339480579 -3.2339480579 Force two-norm initial, final = 0.0173302 5.91559e-12 Force max component initial, final = 0.0114931 2.83938e-12 Final line search alpha, max atom move = 0.5 1.41969e-12 Iterations, force evaluations = 1194 2383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.776 | 11.776 | 11.776 | 0.0 | 90.29 Neigh | 0.0015292 | 0.0015292 | 0.0015292 | 0.0 | 0.01 Comm | 0.32581 | 0.32581 | 0.32581 | 0.0 | 2.50 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.019111 | 0.019111 | 0.019111 | 0.0 | 0.15 Other | | 0.9188 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132042 -3.2325658 -3.2325658 4.1395775 -5.4643103 6.091868 11.791175 -3.2325658 0 132100 -3.2326246 -3.2326246 0.34604684 0.70101111 0.0083020593 0.32882735 -3.2326246 0 132200 -3.2326276 -3.2326276 -0.16686052 -0.29224521 -0.15179625 -0.056540107 -3.2326276 0 132300 -3.232628 -3.232628 0.012433355 0.15481039 -0.03011421 -0.087396118 -3.232628 0 132400 -3.2326281 -3.2326281 -0.0082476063 -0.019359659 -0.028636055 0.023252894 -3.2326281 0 132500 -3.2326281 -3.2326281 0.014637138 0.010649837 0.019261851 0.013999725 -3.2326281 0 132600 -3.2326281 -3.2326281 -0.0009089095 0.0016225809 -0.00086894374 -0.0034803656 -3.2326281 0 132700 -3.2326281 -3.2326281 -6.3361223e-06 -0.00011483095 1.1918946e-06 9.4630691e-05 -3.2326281 0 132731 -3.2326281 -3.2326281 5.1403462e-05 0.00015933156 9.007145e-05 -9.5192622e-05 -3.2326281 0 Loop time of 7.59711 on 1 procs for 689 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 = -3.23256584391 -3.23262810572 -3.23262810572 Force two-norm initial, final = 0.0211985 2.98425e-07 Force max component initial, final = 0.0169716 2.2943e-07 Final line search alpha, max atom move = 1 2.2943e-07 Iterations, force evaluations = 689 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9079 | 6.9079 | 6.9079 | 0.0 | 90.93 Neigh | 0.0030911 | 0.0030911 | 0.0030911 | 0.0 | 0.04 Comm | 0.2029 | 0.2029 | 0.2029 | 0.0 | 2.67 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0017219 | 0.0017219 | 0.0017219 | 0.0 | 0.02 Other | | 0.4813 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132731 -3.2311077 -3.2311077 4.65253 -4.6416428 5.4431664 13.156066 -3.2311077 0 132800 -3.2311816 -3.2311816 0.18651819 -0.0655715 0.21648168 0.40864438 -3.2311816 0 132900 -3.2311827 -3.2311827 0.023004456 0.017886542 0.12652124 -0.075394417 -3.2311827 0 133000 -3.231183 -3.231183 0.0091680863 -0.13857392 0.12647544 0.039602741 -3.231183 0 133100 -3.2311831 -3.2311831 0.011928297 0.019154296 0.040273235 -0.02364264 -3.2311831 0 133200 -3.2311832 -3.2311832 0.0075747708 0.0031061654 0.010031893 0.0095862544 -3.2311832 0 133300 -3.2311832 -3.2311832 0.00058394531 0.00087816818 0.00033538493 0.00053828282 -3.2311832 0 133400 -3.2311832 -3.2311832 0.00023671547 1.3906405e-05 0.00046539604 0.00023084395 -3.2311832 0 133449 -3.2311832 -3.2311832 -4.2726472e-08 1.0678066e-06 -8.601606e-07 -3.3582539e-07 -3.2311832 0 Loop time of 7.92256 on 1 procs for 718 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 = -3.23110765137 -3.23118315826 -3.23118315826 Force two-norm initial, final = 0.0221915 3.40959e-08 Force max component initial, final = 0.0189401 6.73083e-09 Final line search alpha, max atom move = 0.5 3.36541e-09 Iterations, force evaluations = 718 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0964 | 7.0964 | 7.0964 | 0.0 | 89.57 Neigh | 0.038958 | 0.038958 | 0.038958 | 0.0 | 0.49 Comm | 0.29822 | 0.29822 | 0.29822 | 0.0 | 3.76 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0018134 | 0.0018134 | 0.0018134 | 0.0 | 0.02 Other | | 0.4869 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24966 ave 24966 max 24966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24966 Ave neighs/atom = 215.224 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 : 133449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133449 -3.229752 -3.229752 4.4569687 -3.7164011 4.5393713 12.547936 -3.229752 0 133500 -3.2298187 -3.2298187 -0.13464372 -0.16958244 -0.19311148 -0.04123723 -3.2298187 0 133600 -3.2298203 -3.2298203 0.01694852 0.0031401159 0.013087985 0.034617459 -3.2298203 0 133700 -3.2298203 -3.2298203 0.00037623911 -0.00034819093 0.00093930887 0.00053759939 -3.2298203 0 133800 -3.2298203 -3.2298203 0.00010028366 0.00017511058 6.9505792e-05 5.6234596e-05 -3.2298203 0 133814 -3.2298203 -3.2298203 2.1979192e-05 3.3431788e-05 3.7223133e-05 -4.7173453e-06 -3.2298203 0 Loop time of 4.06965 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 = -3.2297519857 -3.22982026123 -3.22982026123 Force two-norm initial, final = 0.0205606 9.77173e-08 Force max component initial, final = 0.018069 5.36106e-08 Final line search alpha, max atom move = 0.5 2.68053e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6285 | 3.6285 | 3.6285 | 0.0 | 89.16 Neigh | 0.021127 | 0.021127 | 0.021127 | 0.0 | 0.52 Comm | 0.10158 | 0.10158 | 0.10158 | 0.0 | 2.50 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.02 Other | | 0.3173 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 133814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133814 -3.2286195 -3.2286195 3.8072907 -2.7993131 3.5357207 10.685464 -3.2286195 0 133900 -3.2286685 -3.2286685 -0.1072522 -0.11227111 -0.015949652 -0.19353584 -3.2286685 0 134000 -3.228669 -3.228669 0.10194335 0.091822141 0.067784233 0.14622367 -3.228669 0 134100 -3.228669 -3.228669 -0.0078832284 -0.0054140957 -0.0077959637 -0.010439626 -3.228669 0 134200 -3.228669 -3.228669 0.0006206359 -0.0030911342 0.0033428025 0.0016102394 -3.228669 0 134300 -3.228669 -3.228669 0.0005806245 0.00055813009 0.00022525022 0.00095849318 -3.228669 0 134396 -3.228669 -3.228669 7.2096548e-07 5.7007723e-06 2.5241972e-06 -6.062073e-06 -3.228669 0 Loop time of 6.42409 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22861948151 -3.22866904714 -3.22866904714 Force two-norm initial, final = 0.0172296 1.31409e-08 Force max component initial, final = 0.0153907 8.73116e-09 Final line search alpha, max atom move = 1 8.73116e-09 Iterations, force evaluations = 582 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7706 | 5.7706 | 5.7706 | 0.0 | 89.83 Neigh | 0.0031729 | 0.0031729 | 0.0031729 | 0.0 | 0.05 Comm | 0.23038 | 0.23038 | 0.23038 | 0.0 | 3.59 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.017758 | 0.017758 | 0.017758 | 0.0 | 0.28 Other | | 0.4019 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134396 -3.2277737 -3.2277737 2.8832821 -1.9407426 2.5184951 8.0720938 -3.2277737 0 134400 -3.2277802 -3.2277802 -5.5504768 -9.2420772 -9.8511195 2.4417662 -3.2277802 0 134500 -3.2278021 -3.2278021 -0.012931906 0.12913933 -0.050451432 -0.11748362 -3.2278021 0 134600 -3.2278021 -3.2278021 0.00073403121 -0.0028233427 -0.010352966 0.015378403 -3.2278021 0 134700 -3.2278022 -3.2278022 0.00029608642 0.00039795178 0.0019714835 -0.0014811761 -3.2278022 0 134800 -3.2278022 -3.2278022 5.8663404e-06 -8.4521372e-05 6.6048595e-07 0.00010145991 -3.2278022 0 134900 -3.2278022 -3.2278022 -3.2948643e-06 -4.9984335e-06 -1.0324208e-06 -3.8537385e-06 -3.2278022 0 135000 -3.2278022 -3.2278022 1.0330055e-07 1.2626119e-07 4.5984806e-07 -2.7620759e-07 -3.2278022 0 135086 -3.2278022 -3.2278022 -1.1416206e-07 -1.0224336e-08 -5.1180965e-07 1.795478e-07 -3.2278022 0 Loop time of 7.62257 on 1 procs for 690 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22777365335 -3.22780215095 -3.22780215095 Force two-norm initial, final = 0.0128941 7.89911e-10 Force max component initial, final = 0.011629 7.37441e-10 Final line search alpha, max atom move = 1 7.37441e-10 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.852 | 6.852 | 6.852 | 0.0 | 89.89 Neigh | 0.035693 | 0.035693 | 0.035693 | 0.0 | 0.47 Comm | 0.15062 | 0.15062 | 0.15062 | 0.0 | 1.98 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0018182 | 0.0018182 | 0.0018182 | 0.0 | 0.02 Other | | 0.5822 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135086 -3.2272454 -3.2272454 1.8122436 -1.1553224 1.5276993 5.0643538 -3.2272454 0 135100 -3.2272552 -3.2272552 0.14752457 0.13712791 -0.81181885 1.1172646 -3.2272552 0 135200 -3.2272567 -3.2272567 0.01466959 0.03839772 -0.0049787305 0.01058978 -3.2272567 0 135300 -3.2272568 -3.2272568 -0.022756969 -0.010778855 0.0072343224 -0.064726374 -3.2272568 0 135400 -3.2272568 -3.2272568 -0.0039572312 -0.0060712204 -0.014013655 0.0082131813 -3.2272568 0 135500 -3.2272568 -3.2272568 -0.0011851651 -0.00036748268 -0.00093516892 -0.0022528438 -3.2272568 0 135600 -3.2272568 -3.2272568 -9.8958533e-05 2.0540234e-05 -0.00016590844 -0.00015150739 -3.2272568 0 135700 -3.2272568 -3.2272568 -1.6076441e-05 -3.9355423e-06 -3.2420231e-05 -1.187355e-05 -3.2272568 0 135748 -3.2272568 -3.2272568 3.1103534e-06 2.8728371e-06 4.4512331e-06 2.0069901e-06 -3.2272568 0 Loop time of 7.26087 on 1 procs for 662 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 = -3.22724539309 -3.22725676892 -3.22725676892 Force two-norm initial, final = 0.00804994 8.36937e-09 Force max component initial, final = 0.00729714 6.41431e-09 Final line search alpha, max atom move = 1 6.41431e-09 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5291 | 6.5291 | 6.5291 | 0.0 | 89.92 Neigh | 0.0015981 | 0.0015981 | 0.0015981 | 0.0 | 0.02 Comm | 0.23384 | 0.23384 | 0.23384 | 0.0 | 3.22 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.017877 | 0.017877 | 0.017877 | 0.0 | 0.25 Other | | 0.4782 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135748 -3.2270476 -3.2270476 0.68995398 -0.4196955 0.57374923 1.9158082 -3.2270476 0 135800 -3.2270492 -3.2270492 0.012201457 0.023972979 0.018884124 -0.0062527301 -3.2270492 0 135900 -3.2270492 -3.2270492 0.010023455 -0.0050035071 0.0223458 0.012728073 -3.2270492 0 136000 -3.2270492 -3.2270492 2.9628189e-05 6.6585581e-05 -9.9207408e-06 3.2219726e-05 -3.2270492 0 136100 -3.2270492 -3.2270492 3.1802363e-07 8.4439453e-07 5.44219e-07 -4.3454263e-07 -3.2270492 0 136101 -3.2270492 -3.2270492 3.1802363e-07 8.4439453e-07 5.44219e-07 -4.3454263e-07 -3.2270492 0 Loop time of 3.88128 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 = -3.2270475871 -3.22704924879 -3.22704924879 Force two-norm initial, final = 0.00303935 1.94216e-09 Force max component initial, final = 0.00276075 1.21686e-09 Final line search alpha, max atom move = 0.5 6.08431e-10 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5322 | 3.5322 | 3.5322 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083485 | 0.083485 | 0.083485 | 0.0 | 2.15 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.02 Other | | 0.2645 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136101 -3.2271839 -3.2271839 -0.43763776 0.27743751 -0.34849291 -1.2418579 -3.2271839 0 136200 -3.2271846 -3.2271846 0.0018449238 0.0032503196 0.0018215286 0.00046292305 -3.2271846 0 136300 -3.2271846 -3.2271846 0.0020531376 0.0014502254 0.0014096952 0.0032994921 -3.2271846 0 136400 -3.2271846 -3.2271846 1.6411177e-06 -5.6875322e-06 -3.7564164e-06 1.4367302e-05 -3.2271846 0 136456 -3.2271846 -3.2271846 -6.205068e-10 -5.597026e-09 3.609891e-09 1.2561456e-10 -3.2271846 0 Loop time of 3.94066 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 = -3.22718391974 -3.22718460289 -3.22718460289 Force two-norm initial, final = 0.00195947 7.79598e-11 Force max component initial, final = 0.00178963 1.9106e-11 Final line search alpha, max atom move = 0.5 9.553e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5706 | 3.5706 | 3.5706 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083692 | 0.083692 | 0.083692 | 0.0 | 2.12 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.02 Other | | 0.2854 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136456 -3.2276514 -3.2276514 -1.5196106 0.95426993 -1.2469882 -4.2661137 -3.2276514 0 136500 -3.2276595 -3.2276595 -0.068012098 -0.10869756 -0.088681162 -0.0066575769 -3.2276595 0 136600 -3.2276598 -3.2276598 0.012851645 0.012162672 -0.0023934407 0.028785703 -3.2276598 0 136700 -3.2276598 -3.2276598 0.00014453341 0.0017073021 0.0031739593 -0.0044476612 -3.2276598 0 136800 -3.2276598 -3.2276598 -2.4534667e-05 -4.2061616e-05 -2.0383829e-05 -1.1158556e-05 -3.2276598 0 136811 -3.2276598 -3.2276598 -7.6972087e-09 -9.2217689e-08 4.4293419e-08 2.4832644e-08 -3.2276598 0 Loop time of 3.89944 on 1 procs for 355 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 = -3.22765138103 -3.22765975404 -3.22765975404 Force two-norm initial, final = 0.0067573 1.00136e-08 Force max component initial, final = 0.00614771 2.06916e-09 Final line search alpha, max atom move = 0.5 1.03458e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4802 | 3.4802 | 3.4802 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14885 | 0.14885 | 0.14885 | 0.0 | 3.82 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.02 Other | | 0.2694 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136811 -3.2284379 -3.2284379 -2.5357529 1.6571708 -2.1525047 -7.1119247 -3.2284379 0 136900 -3.2284605 -3.2284605 0.072487266 0.1417548 -0.44280967 0.51851667 -3.2284605 0 137000 -3.2284613 -3.2284613 -0.14548241 -0.13031755 -0.18617979 -0.11994988 -3.2284613 0 137100 -3.2284614 -3.2284614 0.0011825417 0.033949968 0.011130588 -0.041532931 -3.2284614 0 137200 -3.2284614 -3.2284614 -0.010504295 -0.0025059079 -0.00123615 -0.027770826 -3.2284614 0 137300 -3.2284614 -3.2284614 0.00069764038 0.0011106808 0.0019353831 -0.00095314272 -3.2284614 0 137400 -3.2284614 -3.2284614 0.00010375482 0.00010382533 9.6412009e-05 0.00011102711 -3.2284614 0 137500 -3.2284614 -3.2284614 1.5970035e-06 -1.4584809e-06 -2.1703213e-06 8.4198128e-06 -3.2284614 0 137600 -3.2284614 -3.2284614 -4.4435123e-06 -7.96047e-06 -5.510527e-06 1.4046009e-07 -3.2284614 0 137700 -3.2284614 -3.2284614 1.928162e-06 1.5069081e-06 2.4103415e-06 1.8672363e-06 -3.2284614 0 137800 -3.2284614 -3.2284614 -1.6347506e-08 -2.8592121e-09 7.674013e-09 -5.3857318e-08 -3.2284614 0 137866 -3.2284614 -3.2284614 -2.6117199e-09 2.4427171e-09 4.3379621e-09 -1.4615839e-08 -3.2284614 0 Loop time of 11.5959 on 1 procs for 1055 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 = -3.22843793717 -3.22846144235 -3.22846144235 Force two-norm initial, final = 0.0113118 2.56823e-11 Force max component initial, final = 0.0102477 2.10607e-11 Final line search alpha, max atom move = 0.5 1.05304e-11 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.495 | 10.495 | 10.495 | 0.0 | 90.51 Neigh | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.01 Comm | 0.20526 | 0.20526 | 0.20526 | 0.0 | 1.77 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.035114 | 0.035114 | 0.035114 | 0.0 | 0.30 Other | | 0.8583 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137866 -3.2295154 -3.2295154 -3.3961189 2.3785205 -3.0297268 -9.5371505 -3.2295154 0 137900 -3.2295534 -3.2295534 -0.65805003 -0.7808841 -0.77230002 -0.42096595 -3.2295534 0 138000 -3.2295576 -3.2295576 0.073949475 0.5424857 0.078327805 -0.39896508 -3.2295576 0 138100 -3.2295583 -3.2295583 0.028390388 -0.019051837 0.040208311 0.064014688 -3.2295583 0 138200 -3.2295584 -3.2295584 -0.03227879 -0.020612139 -0.043455112 -0.032769119 -3.2295584 0 138300 -3.2295584 -3.2295584 0.006688024 0.027247385 -0.025589491 0.018406177 -3.2295584 0 138400 -3.2295584 -3.2295584 0.0030829945 -0.011667161 0.01518356 0.0057325849 -3.2295584 0 138500 -3.2295584 -3.2295584 0.0004986537 0.0021131139 -0.0019955862 0.0013784335 -3.2295584 0 138572 -3.2295584 -3.2295584 1.1212511e-08 5.7671108e-07 -3.1628262e-07 -2.2679093e-07 -3.2295584 0 Loop time of 7.84883 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 = -3.22951541227 -3.22955838279 -3.22955838279 Force two-norm initial, final = 0.0152788 4.3687e-08 Force max component initial, final = 0.0137402 9.00157e-09 Final line search alpha, max atom move = 0.5 4.50079e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1024 | 7.1024 | 7.1024 | 0.0 | 90.49 Neigh | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.02 Comm | 0.25289 | 0.25289 | 0.25289 | 0.0 | 3.22 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0016921 | 0.0016921 | 0.0016921 | 0.0 | 0.02 Other | | 0.4899 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138572 -3.2308264 -3.2308264 -4.0184028 3.1628768 -3.8979395 -11.320146 -3.2308264 0 138600 -3.2308795 -3.2308795 0.82327602 1.0542614 1.6121156 -0.19654892 -3.2308795 0 138700 -3.2308864 -3.2308864 0.40856158 0.31346886 0.24975674 0.66245915 -3.2308864 0 138800 -3.2308877 -3.2308877 0.059204889 0.16121733 -0.096541915 0.11293925 -3.2308877 0 138900 -3.2308878 -3.2308878 0.015217144 0.075506707 -0.023644652 -0.0062106249 -3.2308878 0 139000 -3.2308878 -3.2308878 0.0052343814 0.0055563711 -0.0056379105 0.015784684 -3.2308878 0 139100 -3.2308878 -3.2308878 0.0093986112 0.0055202262 0.032003461 -0.0093278537 -3.2308878 0 139200 -3.2308878 -3.2308878 -8.4474844e-05 4.9357107e-05 -0.00013968487 -0.00016309677 -3.2308878 0 139205 -3.2308878 -3.2308878 5.353905e-05 -2.9252742e-06 -0.00024142942 0.00040497185 -3.2308878 0 Loop time of 6.97884 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23082635439 -3.23088784268 -3.23088784268 Force two-norm initial, final = 0.0183833 6.82749e-07 Force max component initial, final = 0.0163057 5.83353e-07 Final line search alpha, max atom move = 1 5.83353e-07 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2574 | 6.2574 | 6.2574 | 0.0 | 89.66 Neigh | 0.038969 | 0.038969 | 0.038969 | 0.0 | 0.56 Comm | 0.13491 | 0.13491 | 0.13491 | 0.0 | 1.93 Output | 0.020672 | 0.020672 | 0.020672 | 0.0 | 0.30 Modify | 0.0014887 | 0.0014887 | 0.0014887 | 0.0 | 0.02 Other | | 0.5254 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 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 : 139205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139205 -3.2322633 -3.2322633 -4.2795937 3.9811944 -4.7171673 -12.102808 -3.2322633 0 139300 -3.2323324 -3.2323324 0.026121359 -0.039300892 0.41613207 -0.29846711 -3.2323324 0 139400 -3.2323344 -3.2323344 0.023379074 0.064088102 -0.18909389 0.19514301 -3.2323344 0 139500 -3.2323345 -3.2323345 0.0067035355 -0.020439179 0.045992225 -0.0054424397 -3.2323345 0 139600 -3.2323346 -3.2323346 0.00043325946 0.01653929 -0.024968741 0.0097292297 -3.2323346 0 139700 -3.2323346 -3.2323346 -0.00026038851 1.3540805e-05 -0.00065100611 -0.00014370023 -3.2323346 0 139800 -3.2323346 -3.2323346 -4.4972483e-05 -5.252823e-05 -4.9848735e-05 -3.2540483e-05 -3.2323346 0 139900 -3.2323346 -3.2323346 -1.9717571e-06 -2.9831926e-06 1.1324553e-07 -3.0453242e-06 -3.2323346 0 139920 -3.2323346 -3.2323346 2.0158788e-10 -2.9658209e-08 -1.0386231e-08 4.0649203e-08 -3.2323346 0 Loop time of 7.85797 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.232263336 -3.2323345713 -3.2323345713 Force two-norm initial, final = 0.0201433 1.03298e-10 Force max component initial, final = 0.0174289 5.85413e-11 Final line search alpha, max atom move = 0.5 2.92706e-11 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9416 | 6.9416 | 6.9416 | 0.0 | 88.34 Neigh | 0.022654 | 0.022654 | 0.022654 | 0.0 | 0.29 Comm | 0.21614 | 0.21614 | 0.21614 | 0.0 | 2.75 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0016353 | 0.0016353 | 0.0016353 | 0.0 | 0.02 Other | | 0.6757 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 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 : 139920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139920 -3.2336461 -3.2336461 -4.0031159 4.7853177 -5.4161674 -11.378498 -3.2336461 0 140000 -3.2337065 -3.2337065 0.22593289 -0.37390398 0.43493604 0.61676662 -3.2337065 0 140100 -3.2337094 -3.2337094 -0.038042103 0.043158813 -0.3796857 0.22240058 -3.2337094 0 140200 -3.2337097 -3.2337097 0.03644679 0.0467999 0.095039415 -0.032498944 -3.2337097 0 140300 -3.2337098 -3.2337098 0.011966525 0.015595167 0.018134216 0.0021701924 -3.2337098 0 140400 -3.2337098 -3.2337098 -0.026303659 -0.021613778 -0.026088525 -0.031208673 -3.2337098 0 140500 -3.2337098 -3.2337098 0.0022854903 0.00044824928 0.0014475397 0.0049606819 -3.2337098 0 140600 -3.2337098 -3.2337098 -9.181453e-05 0.00016127622 9.0733783e-05 -0.00052745359 -3.2337098 0 140700 -3.2337098 -3.2337098 4.5975859e-05 9.6010212e-05 0.00016238564 -0.00012046827 -3.2337098 0 140714 -3.2337098 -3.2337098 -0.00016328375 -0.00018363672 -0.00013472914 -0.0001714854 -3.2337098 0 Loop time of 8.78244 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23364607258 -3.2337097987 -3.2337097987 Force two-norm initial, final = 0.019931 4.21041e-07 Force max component initial, final = 0.0163819 2.64274e-07 Final line search alpha, max atom move = 1 2.64274e-07 Iterations, force evaluations = 794 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8615 | 7.8615 | 7.8615 | 0.0 | 89.51 Neigh | 0.059317 | 0.059317 | 0.059317 | 0.0 | 0.68 Comm | 0.22029 | 0.22029 | 0.22029 | 0.0 | 2.51 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.0018768 | 0.0018768 | 0.0018768 | 0.0 | 0.02 Other | | 0.6391 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140714 -3.2347054 -3.2347054 -2.9513438 5.5335386 -5.859839 -8.5277309 -3.2347054 0 140800 -3.234741 -3.234741 -0.3898592 -0.0080024761 -0.8518406 -0.30973451 -3.234741 0 140900 -3.234742 -3.234742 -0.055889333 -0.05718541 -0.10932439 -0.0011582002 -3.234742 0 141000 -3.2347421 -3.2347421 -0.0058753612 0.0089555131 -0.015531365 -0.011050232 -3.2347421 0 141100 -3.2347421 -3.2347421 -0.00053796102 -0.003545806 -0.0015300765 0.0034619995 -3.2347421 0 141187 -3.2347421 -3.2347421 -0.00064692395 -0.00040163564 -0.00054477796 -0.00099435826 -3.2347421 0 Loop time of 5.23422 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23470537393 -3.23474209316 -3.23474209316 Force two-norm initial, final = 0.0172343 1.92673e-06 Force max component initial, final = 0.0122748 1.43136e-06 Final line search alpha, max atom move = 1 1.43136e-06 Iterations, force evaluations = 473 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6538 | 4.6538 | 4.6538 | 0.0 | 88.91 Neigh | 0.023568 | 0.023568 | 0.023568 | 0.0 | 0.45 Comm | 0.089792 | 0.089792 | 0.089792 | 0.0 | 1.72 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.02 Other | | 0.4658 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141187 -3.2351076 -3.2351076 -1.0215455 5.990212 -5.9197488 -3.1350997 -3.2351076 0 141200 -3.2351137 -3.2351137 -0.029819225 -0.051129931 -0.01098763 -0.027340114 -3.2351137 0 141300 -3.2351143 -3.2351143 -0.0031543412 0.0098012127 0.017967602 -0.037231838 -3.2351143 0 141400 -3.2351143 -3.2351143 0.0060985087 0.0042708292 0.0021478322 0.011876865 -3.2351143 0 141500 -3.2351143 -3.2351143 -0.00028800329 -0.00031131585 -0.00030499904 -0.00024769499 -3.2351143 0 141540 -3.2351143 -3.2351143 -6.1335715e-06 -1.3543446e-05 -2.0629675e-05 1.5772406e-05 -3.2351143 0 Loop time of 3.87573 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 = -3.23510760604 -3.23511427546 -3.23511427546 Force two-norm initial, final = 0.0129951 4.80322e-08 Force max component initial, final = 0.00862097 2.96946e-08 Final line search alpha, max atom move = 0.5 1.48473e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5034 | 3.5034 | 3.5034 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11561 | 0.11561 | 0.11561 | 0.0 | 2.98 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.02 Other | | 0.2557 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141540 -3.2345541 -3.2345541 1.7356427 5.998055 -5.4616808 4.6705538 -3.2345541 0 141600 -3.2345653 -3.2345653 -0.16035683 -0.20220702 -0.20954549 -0.069317989 -3.2345653 0 141700 -3.2345655 -3.2345655 0.016258268 0.00142252 0.04490157 0.002450715 -3.2345655 0 141800 -3.2345655 -3.2345655 0.0017707291 0.0022718269 -0.004726749 0.0077671094 -3.2345655 0 141899 -3.2345655 -3.2345655 -5.953373e-07 -7.7027034e-06 -1.4677978e-06 7.3844893e-06 -3.2345655 0 Loop time of 3.93946 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 = -3.23455405199 -3.23456553464 -3.23456553464 Force two-norm initial, final = 0.0136028 1.44797e-07 Force max component initial, final = 0.0086318 3.62498e-08 Final line search alpha, max atom move = 0.5 1.81249e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4687 | 3.4687 | 3.4687 | 0.0 | 88.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11577 | 0.11577 | 0.11577 | 0.0 | 2.94 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.02 Other | | 0.3541 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141899 -3.2329401 -3.2329401 4.869253 5.3868718 -4.517218 13.738105 -3.2329401 0 141900 -3.2329448 -3.2329448 -3.4219714 -2.4893908 -5.0855609 -2.6909623 -3.2329448 0 142000 -3.2330233 -3.2330233 0.00068709403 -0.12301766 0.045904486 0.079174454 -3.2330233 0 142100 -3.2330233 -3.2330233 0.001387197 -0.00091563741 -0.00081690704 0.0058941354 -3.2330233 0 142200 -3.2330233 -3.2330233 -0.00020340097 -0.00013857745 -0.00010482116 -0.00036680432 -3.2330233 0 142255 -3.2330233 -3.2330233 1.8306662e-08 -4.1226374e-07 1.9077375e-07 2.7640997e-07 -3.2330233 0 Loop time of 3.9378 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 = -3.23294005112 -3.23302330179 -3.23302330179 Force two-norm initial, final = 0.0228949 1.05982e-08 Force max component initial, final = 0.0197722 2.71504e-09 Final line search alpha, max atom move = 0.5 1.35752e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5161 | 3.5161 | 3.5161 | 0.0 | 89.29 Neigh | 0.035786 | 0.035786 | 0.035786 | 0.0 | 0.91 Comm | 0.099913 | 0.099913 | 0.099913 | 0.0 | 2.54 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.02 Other | | 0.285 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142255 -3.2304506 -3.2304506 7.6944345 4.2042645 -3.3054919 22.184531 -3.2304506 0 142300 -3.2306485 -3.2306485 0.20771991 0.45172329 0.29569255 -0.12425612 -3.2306485 0 142400 -3.2306563 -3.2306563 -0.032236328 0.024673017 0.0010044494 -0.12238645 -3.2306563 0 142500 -3.2306564 -3.2306564 -0.0072644872 -0.028088042 0.016890174 -0.010595594 -3.2306564 0 142600 -3.2306564 -3.2306564 -0.001926278 -0.00026547343 -0.0048691993 -0.00064416138 -3.2306564 0 142633 -3.2306564 -3.2306564 -3.4649704e-07 1.5531565e-05 -1.3573258e-05 -2.9977979e-06 -3.2306564 0 Loop time of 4.20399 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 = -3.2304506465 -3.23065637143 -3.23065637143 Force two-norm initial, final = 0.0340349 1.81316e-07 Force max component initial, final = 0.0319362 3.61273e-08 Final line search alpha, max atom move = 0.5 1.80636e-08 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7752 | 3.7752 | 3.7752 | 0.0 | 89.80 Neigh | 0.037342 | 0.037342 | 0.037342 | 0.0 | 0.89 Comm | 0.089238 | 0.089238 | 0.089238 | 0.0 | 2.12 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.02 Other | | 0.3012 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142633 -3.2274691 -3.2274691 9.646711 2.7644005 -2.1082206 28.283953 -3.2274691 0 142700 -3.2277876 -3.2277876 0.097869022 -1.6856178 -0.21470238 2.1939273 -3.2277876 0 142800 -3.2277906 -3.2277906 -0.090248479 -0.11121992 -0.10899288 -0.050532636 -3.2277906 0 142900 -3.2277906 -3.2277906 -0.020285214 -0.0112387 -0.022646755 -0.026970186 -3.2277906 0 143000 -3.2277906 -3.2277906 0.00093943672 0.0040768917 -0.0028273955 0.0015688139 -3.2277906 0 143100 -3.2277906 -3.2277906 0.00039663239 0.00036863235 0.00032393843 0.00049732639 -3.2277906 0 143200 -3.2277906 -3.2277906 -0.00018855555 -0.00034984842 -0.00031822179 0.00010240355 -3.2277906 0 143300 -3.2277906 -3.2277906 -4.0675583e-06 7.0755074e-06 5.9859136e-06 -2.5264096e-05 -3.2277906 0 143312 -3.2277906 -3.2277906 3.9771164e-06 8.7873778e-06 1.0675311e-05 -7.5313399e-06 -3.2277906 0 Loop time of 7.49735 on 1 procs for 679 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22746914887 -3.2277906445 -3.2277906445 Force two-norm initial, final = 0.0425396 2.28468e-08 Force max component initial, final = 0.0407327 1.5382e-08 Final line search alpha, max atom move = 1 1.5382e-08 Iterations, force evaluations = 679 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7233 | 6.7233 | 6.7233 | 0.0 | 89.68 Neigh | 0.024188 | 0.024188 | 0.024188 | 0.0 | 0.32 Comm | 0.1538 | 0.1538 | 0.1538 | 0.0 | 2.05 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0016515 | 0.0016515 | 0.0016515 | 0.0 | 0.02 Other | | 0.5942 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 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 : 143312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143312 -3.2243825 -3.2243825 10.507557 1.3707771 -1.1462721 31.298166 -3.2243825 0 143400 -3.2247605 -3.2247605 0.30014582 0.59866971 0.68005176 -0.37828403 -3.2247605 0 143500 -3.2247636 -3.2247636 -0.33294222 -0.45275199 -0.49623984 -0.049834825 -3.2247636 0 143600 -3.2247653 -3.2247653 -0.030093118 0.0060539792 0.017465793 -0.11379913 -3.2247653 0 143700 -3.2247662 -3.2247662 -0.011415501 0.051818307 -0.061396157 -0.024668651 -3.2247662 0 143800 -3.2247662 -3.2247662 -0.015121731 -0.03076587 -0.00075260588 -0.013846716 -3.2247662 0 143900 -3.2247662 -3.2247662 -0.0035518571 0.0049397521 -0.010368469 -0.0052268546 -3.2247662 0 144000 -3.2247662 -3.2247662 0.0014422135 -0.0046631908 0.0088506499 0.00013918142 -3.2247662 0 144100 -3.2247662 -3.2247662 0.00061481402 0.00062740947 0.00056608662 0.00065094598 -3.2247662 0 144138 -3.2247662 -3.2247662 2.6959193e-05 0.00034053015 -0.00028185782 2.2205252e-05 -3.2247662 0 Loop time of 9.13592 on 1 procs for 826 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 = -3.2243825162 -3.22476624836 -3.22476624836 Force two-norm initial, final = 0.0467887 7.10427e-07 Force max component initial, final = 0.0450967 4.9101e-07 Final line search alpha, max atom move = 1 4.9101e-07 Iterations, force evaluations = 826 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3095 | 8.3095 | 8.3095 | 0.0 | 90.95 Neigh | 0.037317 | 0.037317 | 0.037317 | 0.0 | 0.41 Comm | 0.20613 | 0.20613 | 0.20613 | 0.0 | 2.26 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.018306 | 0.018306 | 0.018306 | 0.0 | 0.20 Other | | 0.5644 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24976 ave 24976 max 24976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24976 Ave neighs/atom = 215.31 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144138 -3.2214562 -3.2214562 10.45522 0.27669438 -0.47767526 31.566642 -3.2214562 0 144200 -3.2218366 -3.2218366 0.16698277 -0.091322384 0.25715156 0.33511913 -3.2218366 0 144300 -3.2218414 -3.2218414 -0.099364503 -0.011462999 -0.19176497 -0.09486554 -3.2218414 0 144400 -3.2218414 -3.2218414 -0.023317301 -0.017406274 -0.032692242 -0.019853386 -3.2218414 0 144500 -3.2218414 -3.2218414 0.00021480385 0.0027552919 -0.0025463171 0.00043543679 -3.2218414 0 144600 -3.2218414 -3.2218414 0.0012267257 -0.001567318 0.0033934425 0.0018540527 -3.2218414 0 144700 -3.2218414 -3.2218414 0.0017236712 0.0030348063 0.00025902858 0.0018771787 -3.2218414 0 144795 -3.2218414 -3.2218414 -6.3934104e-05 -0.00044149756 8.0779247e-05 0.000168916 -3.2218414 0 Loop time of 7.21616 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22145621929 -3.22184141608 -3.22184141608 Force two-norm initial, final = 0.0470975 7.22382e-07 Force max component initial, final = 0.0455103 6.36986e-07 Final line search alpha, max atom move = 1 6.36986e-07 Iterations, force evaluations = 657 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.557 | 6.557 | 6.557 | 0.0 | 90.86 Neigh | 0.0047224 | 0.0047224 | 0.0047224 | 0.0 | 0.07 Comm | 0.11535 | 0.11535 | 0.11535 | 0.0 | 1.60 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.02 Other | | 0.5373 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 144795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144795 -3.2188274 -3.2188274 9.7817189 -0.46349013 -0.066929774 29.875577 -3.2188274 0 144800 -3.2190472 -3.2190472 -15.009717 -13.123138 -12.275615 -19.630398 -3.2190472 0 144900 -3.21917 -3.21917 -0.065014144 0.1240451 -0.32332028 0.0042327487 -3.21917 0 145000 -3.2191711 -3.2191711 -0.15916711 -0.065292284 -0.24465677 -0.16755229 -3.2191711 0 145100 -3.2191716 -3.2191716 0.040840018 -0.011053018 0.063517339 0.070055735 -3.2191716 0 145200 -3.2191717 -3.2191717 -0.0038483366 -0.013163538 -0.013659924 0.015278453 -3.2191717 0 145300 -3.2191717 -3.2191717 -0.0033244451 -0.0042570884 -0.0042363756 -0.0014798712 -3.2191717 0 145372 -3.2191717 -3.2191717 0.00012209771 2.9784046e-05 0.00030714426 2.9364838e-05 -3.2191717 0 Loop time of 6.34074 on 1 procs for 577 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 = -3.2188273935 -3.2191717316 -3.2191717316 Force two-norm initial, final = 0.0445502 4.81456e-07 Force max component initial, final = 0.0430989 4.4333e-07 Final line search alpha, max atom move = 0.5 2.21665e-07 Iterations, force evaluations = 577 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7359 | 5.7359 | 5.7359 | 0.0 | 90.46 Neigh | 0.039719 | 0.039719 | 0.039719 | 0.0 | 0.63 Comm | 0.11134 | 0.11134 | 0.11134 | 0.0 | 1.76 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.02 Other | | 0.4522 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145372 -3.2165474 -3.2165474 8.7702397 -0.88245583 0.15482695 27.038348 -3.2165474 0 145400 -3.216803 -3.216803 -1.1143633 -0.64066537 -2.6393062 -0.063118332 -3.216803 0 145500 -3.2168242 -3.2168242 -0.23371008 -0.11785193 -0.75252775 0.16924943 -3.2168242 0 145600 -3.216828 -3.216828 -0.24978865 -0.35169345 -0.19970363 -0.19796886 -3.216828 0 145700 -3.2168298 -3.2168298 -0.14573339 -0.29733038 -0.076118948 -0.063750853 -3.2168298 0 145800 -3.2168309 -3.2168309 -0.028260701 -0.062162124 -0.053804051 0.031184072 -3.2168309 0 145900 -3.2168309 -3.2168309 0.0007225574 0.0003251259 0.00030281857 0.0015397277 -3.2168309 0 146000 -3.2168309 -3.2168309 0.00014996383 0.0002054176 0.00031737887 -7.2904992e-05 -3.2168309 0 146076 -3.2168309 -3.2168309 -7.6579827e-07 -4.8041791e-07 8.0552758e-07 -2.6225045e-06 -3.2168309 0 Loop time of 7.68916 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 = -3.21654735697 -3.21683088168 -3.21683088168 Force two-norm initial, final = 0.0403167 1.92915e-08 Force max component initial, final = 0.0390298 3.94649e-09 Final line search alpha, max atom move = 0.5 1.97325e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0802 | 7.0802 | 7.0802 | 0.0 | 92.08 Neigh | 0.0031369 | 0.0031369 | 0.0031369 | 0.0 | 0.04 Comm | 0.11744 | 0.11744 | 0.11744 | 0.0 | 1.53 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0016124 | 0.0016124 | 0.0016124 | 0.0 | 0.02 Other | | 0.4865 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146076 -3.2146207 -3.2146207 7.5970882 -1.0556645 0.25407974 23.592849 -3.2146207 0 146100 -3.2148222 -3.2148222 -1.0484552 -2.150638 -2.1371185 1.1423908 -3.2148222 0 146200 -3.2148389 -3.2148389 -0.16699453 -0.2513337 -0.36901663 0.11936674 -3.2148389 0 146300 -3.2148392 -3.2148392 -0.092791317 -0.10517766 -0.12162013 -0.051576157 -3.2148392 0 146400 -3.2148392 -3.2148392 -0.01342705 -0.0063945935 -0.010756339 -0.023130217 -3.2148392 0 146500 -3.2148393 -3.2148393 0.0021439689 0.001592126 0.0026752933 0.0021644874 -3.2148393 0 146524 -3.2148393 -3.2148393 -7.5837105e-05 0.00016231553 -0.0004285122 3.8685356e-05 -3.2148393 0 Loop time of 4.88737 on 1 procs for 448 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 = -3.21462070314 -3.21483925562 -3.21483925562 Force two-norm initial, final = 0.035185 7.29324e-07 Force max component initial, final = 0.0340759 6.19202e-07 Final line search alpha, max atom move = 1 6.19202e-07 Iterations, force evaluations = 448 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4393 | 4.4393 | 4.4393 | 0.0 | 90.83 Neigh | 0.003144 | 0.003144 | 0.003144 | 0.0 | 0.06 Comm | 0.14904 | 0.14904 | 0.14904 | 0.0 | 3.05 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.017468 | 0.017468 | 0.017468 | 0.0 | 0.36 Other | | 0.2782 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146524 -3.2130297 -3.2130297 6.3900788 -1.0780675 0.27900353 19.9693 -3.2130297 0 146600 -3.2131881 -3.2131881 0.3691242 0.67736071 0.93004443 -0.50003253 -3.2131881 0 146700 -3.2131885 -3.2131885 0.030331519 0.046463142 0.037907892 0.0066235241 -3.2131885 0 146800 -3.2131885 -3.2131885 -0.00016039309 -7.3137816e-05 -0.00019466842 -0.00021337304 -3.2131885 0 146880 -3.2131885 -3.2131885 -3.6412114e-08 4.5385192e-08 -6.2032109e-07 4.6569956e-07 -3.2131885 0 Loop time of 3.89564 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 = -3.2130296527 -3.21318847803 -3.21318847803 Force two-norm initial, final = 0.0297867 2.49767e-08 Force max component initial, final = 0.0288575 5.00426e-09 Final line search alpha, max atom move = 0.5 2.50213e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4773 | 3.4773 | 3.4773 | 0.0 | 89.26 Neigh | 0.037345 | 0.037345 | 0.037345 | 0.0 | 0.96 Comm | 0.14858 | 0.14858 | 0.14858 | 0.0 | 3.81 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.017054 | 0.017054 | 0.017054 | 0.0 | 0.44 Other | | 0.2152 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146880 -3.2117497 -3.2117497 5.217795 -0.98117516 0.27538409 16.359176 -3.2117497 0 146900 -3.2118471 -3.2118471 -0.18725565 -0.45420195 -1.5192349 1.4116699 -3.2118471 0 147000 -3.2118578 -3.2118578 -0.36598184 -0.25646365 -0.20044692 -0.64103495 -3.2118578 0 147100 -3.211858 -3.211858 -0.068938808 -0.10416768 -0.11718674 0.014537997 -3.211858 0 147200 -3.2118581 -3.2118581 0.014015765 -0.012886911 -0.0065648435 0.061499049 -3.2118581 0 147300 -3.2118581 -3.2118581 -0.0013264109 0.0022470118 -0.0044451104 -0.0017811339 -3.2118581 0 147400 -3.2118581 -3.2118581 -8.7024397e-05 0.0001613717 -0.00037578275 -4.6662145e-05 -3.2118581 0 147442 -3.2118581 -3.2118581 4.389143e-06 1.1088785e-05 -6.2943648e-06 8.373009e-06 -3.2118581 0 Loop time of 6.19074 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21174965749 -3.21185806728 -3.21185806728 Force two-norm initial, final = 0.0244054 3.40133e-08 Force max component initial, final = 0.0236514 1.60384e-08 Final line search alpha, max atom move = 1 1.60384e-08 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.635 | 5.635 | 5.635 | 0.0 | 91.02 Neigh | 0.0048108 | 0.0048108 | 0.0048108 | 0.0 | 0.08 Comm | 0.12721 | 0.12721 | 0.12721 | 0.0 | 2.05 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.02 Other | | 0.4221 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147442 -3.2107558 -3.2107558 4.0766318 -0.82459153 0.22249874 12.831988 -3.2107558 0 147500 -3.2108225 -3.2108225 -0.15614775 -0.24681294 -0.19647964 -0.025150681 -3.2108225 0 147600 -3.2108238 -3.2108238 -0.10193178 -0.10269919 -0.20255594 -0.00054019524 -3.2108238 0 147700 -3.210824 -3.210824 -0.097632905 -0.17110187 -0.088378442 -0.033418407 -3.210824 0 147800 -3.210824 -3.210824 0.0023030475 0.021743148 -0.0406147 0.025780695 -3.210824 0 147900 -3.210824 -3.210824 -0.0019912872 -0.0010813964 -0.003241562 -0.0016509031 -3.210824 0 148000 -3.210824 -3.210824 0.00033184166 0.00058001346 0.0013065652 -0.00089105368 -3.210824 0 148100 -3.210824 -3.210824 -0.00017569471 -0.0017090267 0.001161492 2.0450625e-05 -3.210824 0 148200 -3.210824 -3.210824 -3.1590689e-05 -7.3169139e-05 -6.1110011e-06 -1.5491927e-05 -3.210824 0 148300 -3.210824 -3.210824 -6.1255071e-06 8.5699718e-06 -9.3164245e-06 -1.7630069e-05 -3.210824 0 148400 -3.210824 -3.210824 6.2661649e-09 -1.6158878e-08 2.4548792e-08 1.0408581e-08 -3.210824 0 148408 -3.210824 -3.210824 2.7299365e-09 -6.9486503e-10 1.8878354e-09 6.9968391e-09 -3.210824 0 Loop time of 10.5199 on 1 procs for 966 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21075584126 -3.2108239947 -3.2108239947 Force two-norm initial, final = 0.0191472 1.3843e-11 Force max component initial, final = 0.0185592 1.01199e-11 Final line search alpha, max atom move = 1 1.01199e-11 Iterations, force evaluations = 966 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4892 | 9.4892 | 9.4892 | 0.0 | 90.20 Neigh | 0.0047443 | 0.0047443 | 0.0047443 | 0.0 | 0.05 Comm | 0.30211 | 0.30211 | 0.30211 | 0.0 | 2.87 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0022497 | 0.0022497 | 0.0022497 | 0.0 | 0.02 Other | | 0.7212 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148408 -3.210026 -3.210026 3.003855 -0.64002619 0.17577042 9.4758208 -3.210026 0 148500 -3.2100637 -3.2100637 0.057821697 0.11506545 -0.0030730192 0.061472663 -3.2100637 0 148600 -3.2100639 -3.2100639 0.060608916 0.028115974 0.14265121 0.01105956 -3.2100639 0 148700 -3.2100639 -3.2100639 0.026875289 0.018709132 0.050922248 0.010994488 -3.2100639 0 148800 -3.2100639 -3.2100639 -0.0081263386 -0.019603911 -0.0025129657 -0.0022621387 -3.2100639 0 148900 -3.2100639 -3.2100639 2.6674855e-05 6.0995561e-05 0.00011602369 -9.6994683e-05 -3.2100639 0 149000 -3.2100639 -3.2100639 6.9525138e-05 0.00015803101 -1.0595774e-05 6.1140178e-05 -3.2100639 0 149100 -3.2100639 -3.2100639 5.8955668e-06 -2.2180332e-06 1.6574165e-05 3.330569e-06 -3.2100639 0 149200 -3.2100639 -3.2100639 -4.0778093e-07 -4.0647412e-07 -4.9025257e-07 -3.2661611e-07 -3.2100639 0 149300 -3.2100639 -3.2100639 1.2610175e-08 9.1311848e-09 5.0959906e-09 2.3603349e-08 -3.2100639 0 149400 -3.2100639 -3.2100639 -1.2406913e-09 -2.8774187e-09 2.229449e-09 -3.0741042e-09 -3.2100639 0 149439 -3.2100639 -3.2100639 -2.4410364e-09 -1.8005384e-09 -3.4176087e-09 -2.1049622e-09 -3.2100639 0 Loop time of 11.3616 on 1 procs for 1031 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 = -3.21002596636 -3.21006391117 -3.21006391117 Force two-norm initial, final = 0.014142 6.70389e-12 Force max component initial, final = 0.0137094 4.9456e-12 Final line search alpha, max atom move = 1 4.9456e-12 Iterations, force evaluations = 1031 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.35 | 10.35 | 10.35 | 0.0 | 91.10 Neigh | 0.019475 | 0.019475 | 0.019475 | 0.0 | 0.17 Comm | 0.2828 | 0.2828 | 0.2828 | 0.0 | 2.49 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.018952 | 0.018952 | 0.018952 | 0.0 | 0.17 Other | | 0.6898 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149439 -3.2095425 -3.2095425 1.9876019 -0.43623679 0.1161347 6.2829078 -3.2095425 0 149500 -3.2095592 -3.2095592 0.69278221 0.46595961 0.73216359 0.88022342 -3.2095592 0 149600 -3.2095595 -3.2095595 -0.0021097893 -0.00070870829 -0.0003737152 -0.0052469445 -3.2095595 0 149700 -3.2095595 -3.2095595 -1.5368636e-05 -9.7148171e-05 -0.00016342291 0.00021446517 -3.2095595 0 149733 -3.2095595 -3.2095595 7.7616878e-06 1.4055791e-05 1.9740186e-05 -1.0510914e-05 -3.2095595 0 Loop time of 3.20573 on 1 procs for 294 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20954245131 -3.20955945563 -3.20955945563 Force two-norm initial, final = 0.00937791 6.38006e-08 Force max component initial, final = 0.00909217 2.85708e-08 Final line search alpha, max atom move = 1 2.85708e-08 Iterations, force evaluations = 294 585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9327 | 2.9327 | 2.9327 | 0.0 | 91.48 Neigh | 0.0015869 | 0.0015869 | 0.0015869 | 0.0 | 0.05 Comm | 0.064035 | 0.064035 | 0.064035 | 0.0 | 2.00 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.02 Other | | 0.2066 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149733 -3.2092934 -3.2092934 1.0358199 -0.219119 0.064562156 3.2620166 -3.2092934 0 149800 -3.209298 -3.209298 0.026557499 -0.16837599 -0.034866326 0.28291481 -3.209298 0 149900 -3.209298 -3.209298 -0.0076661217 -0.0098635603 -0.0061284464 -0.0070063584 -3.209298 0 150000 -3.209298 -3.209298 0.00031971731 0.00019066401 0.00034586856 0.00042261935 -3.209298 0 150100 -3.209298 -3.209298 -3.5427479e-09 -5.7497564e-06 3.2015464e-06 2.5375818e-06 -3.209298 0 150133 -3.209298 -3.209298 -9.4190075e-06 5.216934e-06 1.0265621e-05 -4.3739577e-05 -3.209298 0 Loop time of 4.34401 on 1 procs for 400 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 = -3.20929340665 -3.20929804869 -3.20929804869 Force two-norm initial, final = 0.00486673 7.78369e-08 Force max component initial, final = 0.00472132 6.33074e-08 Final line search alpha, max atom move = 0.5 3.16537e-08 Iterations, force evaluations = 400 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.921 | 3.921 | 3.921 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11817 | 0.11817 | 0.11817 | 0.0 | 2.72 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.02 Other | | 0.3037 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150133 -3.209273 -3.209273 0.10386486 -0.016732396 0.011505525 0.31682145 -3.209273 0 150200 -3.209273 -3.209273 -0.0035078702 0.020798834 -0.035627236 0.0043047908 -3.209273 0 150300 -3.209273 -3.209273 0.011500373 0.0059776392 0.02072445 0.0077990299 -3.209273 0 150400 -3.209273 -3.209273 -0.0025036636 -0.003726678 -0.0012921572 -0.0024921557 -3.209273 0 150500 -3.209273 -3.209273 -0.0010936922 6.8624402e-05 -0.0025530173 -0.00079668362 -3.209273 0 150600 -3.209273 -3.209273 -7.8782749e-05 -2.029792e-05 -0.00011633085 -9.971948e-05 -3.209273 0 150700 -3.209273 -3.209273 -6.3223953e-05 5.130445e-05 -0.00012212132 -0.00011885499 -3.209273 0 150800 -3.209273 -3.209273 -7.7424686e-05 8.0443131e-05 -0.00017809386 -0.00013462332 -3.209273 0 150900 -3.209273 -3.209273 1.743835e-06 2.1313086e-06 -3.3195142e-06 6.4197107e-06 -3.209273 0 151000 -3.209273 -3.209273 4.6235818e-07 4.4422015e-07 -9.6796101e-07 1.9108154e-06 -3.209273 0 151100 -3.209273 -3.209273 1.2235044e-08 4.2757214e-08 -1.3487022e-08 7.4349408e-09 -3.209273 0 151190 -3.209273 -3.209273 -3.914043e-10 -8.593539e-10 -3.4290514e-10 2.8046159e-11 -3.209273 0 Loop time of 11.4827 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 = -3.20927296042 -3.20927300427 -3.20927300427 Force two-norm initial, final = 0.000472168 2.31679e-11 Force max component initial, final = 0.000458595 4.93435e-12 Final line search alpha, max atom move = 0.5 2.46717e-12 Iterations, force evaluations = 1057 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.384 | 10.384 | 10.384 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33122 | 0.33122 | 0.33122 | 0.0 | 2.88 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.018802 | 0.018802 | 0.018802 | 0.0 | 0.16 Other | | 0.7485 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151190 -3.2094804 -3.2094804 -0.80943713 0.17973663 -0.053344273 -2.5547038 -3.2094804 0 151200 -3.2094827 -3.2094827 -0.23922797 -0.18425026 -0.23583709 -0.29759655 -3.2094827 0 151300 -3.2094834 -3.2094834 -0.0035482143 -0.018467809 -0.0032591104 0.011082276 -3.2094834 0 151400 -3.2094834 -3.2094834 -0.0010924624 -0.00067984553 -0.00086809108 -0.0017294505 -3.2094834 0 151469 -3.2094834 -3.2094834 3.4302532e-05 0.000109276 -9.62713e-05 8.9902892e-05 -3.2094834 0 Loop time of 3.01468 on 1 procs for 279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20948043165 -3.20948338251 -3.20948338251 Force two-norm initial, final = 0.00381254 3.08818e-07 Force max component initial, final = 0.00369793 1.58166e-07 Final line search alpha, max atom move = 1 1.58166e-07 Iterations, force evaluations = 279 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7143 | 2.7143 | 2.7143 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063126 | 0.063126 | 0.063126 | 0.0 | 2.09 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.016896 | 0.016896 | 0.016896 | 0.0 | 0.56 Other | | 0.2203 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 151469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151469 -3.2099215 -3.2099215 -1.7109607 0.35279215 -0.10821937 -5.3774549 -3.2099215 0 151500 -3.2099337 -3.2099337 0.082251456 0.054490552 0.15336782 0.038895999 -3.2099337 0 151600 -3.2099346 -3.2099346 0.026312833 0.053272874 -0.01541481 0.041080436 -3.2099346 0 151700 -3.2099347 -3.2099347 0.03308709 -0.0013853694 0.065504204 0.035142436 -3.2099347 0 151800 -3.2099347 -3.2099347 0.039785993 0.09508984 0.06976822 -0.045500081 -3.2099347 0 151900 -3.2099348 -3.2099348 -0.0020098982 -0.001333759 -0.0018000534 -0.0028958822 -3.2099348 0 152000 -3.2099348 -3.2099348 0.000121517 0.0001460971 0.00012248131 9.5972594e-05 -3.2099348 0 152100 -3.2099348 -3.2099348 -4.8572873e-08 -9.5854156e-08 -1.2902277e-07 7.9158301e-08 -3.2099348 0 152111 -3.2099348 -3.2099348 -9.2292638e-08 -1.9336142e-07 -2.686426e-07 1.851261e-07 -3.2099348 0 Loop time of 6.97066 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20992147351 -3.2099347525 -3.2099347525 Force two-norm initial, final = 0.00802229 6.16743e-10 Force max component initial, final = 0.00778333 3.88782e-10 Final line search alpha, max atom move = 1 3.88782e-10 Iterations, force evaluations = 642 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.317 | 6.317 | 6.317 | 0.0 | 90.62 Neigh | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 0.02 Comm | 0.17967 | 0.17967 | 0.17967 | 0.0 | 2.58 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.017817 | 0.017817 | 0.017817 | 0.0 | 0.26 Other | | 0.4543 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152111 -3.2106075 -3.2106075 -2.6050211 0.51590554 -0.16064508 -8.1703237 -3.2106075 0 152200 -3.2106382 -3.2106382 0.33857642 0.09105653 0.4874297 0.43724302 -3.2106382 0 152300 -3.2106386 -3.2106386 0.15991732 0.22417922 0.058206004 0.19736675 -3.2106386 0 152400 -3.2106386 -3.2106386 0.031632703 -0.019035507 0.047768181 0.066165434 -3.2106386 0 152500 -3.2106386 -3.2106386 0.0040060535 0.004139209 0.00052685647 0.0073520951 -3.2106386 0 152600 -3.2106386 -3.2106386 -1.4785815e-05 -0.00039608597 0.00013174851 0.00021998001 -3.2106386 0 152677 -3.2106386 -3.2106386 -9.0129059e-06 -3.0748301e-05 -1.953438e-05 2.3243963e-05 -3.2106386 0 Loop time of 6.17016 on 1 procs for 566 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 = -3.21060747112 -3.21063863607 -3.21063863607 Force two-norm initial, final = 0.0121876 6.30085e-08 Force max component initial, final = 0.011824 4.44883e-08 Final line search alpha, max atom move = 1 4.44883e-08 Iterations, force evaluations = 566 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.566 | 5.566 | 5.566 | 0.0 | 90.21 Neigh | 0.017935 | 0.017935 | 0.017935 | 0.0 | 0.29 Comm | 0.14328 | 0.14328 | 0.14328 | 0.0 | 2.32 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 0.02 Other | | 0.4414 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152677 -3.2115552 -3.2115552 -3.5056928 0.64985691 -0.21298789 -10.953947 -3.2115552 0 152700 -3.2116064 -3.2116064 -0.38080049 0.13212571 -1.285445 0.010917858 -3.2116064 0 152800 -3.2116112 -3.2116112 0.039062074 0.25282078 -0.262786 0.12715145 -3.2116112 0 152900 -3.211612 -3.211612 0.046159124 0.22276084 -0.017913453 -0.066370012 -3.211612 0 153000 -3.2116121 -3.2116121 -0.022374629 -0.098955796 0.091216292 -0.059384384 -3.2116121 0 153100 -3.2116122 -3.2116122 -6.466356e-05 0.0028149723 -0.00011737478 -0.0028915882 -3.2116122 0 153200 -3.2116122 -3.2116122 0.00097626768 0.0014918689 -0.0010320606 0.0024689947 -3.2116122 0 153300 -3.2116122 -3.2116122 -2.503231e-05 -8.5736771e-07 -3.0595503e-05 -4.3644061e-05 -3.2116122 0 153381 -3.2116122 -3.2116122 -1.7315607e-06 -4.2864685e-07 -6.4650145e-07 -4.1195339e-06 -3.2116122 0 Loop time of 7.62437 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21155522531 -3.21161215845 -3.21161215845 Force two-norm initial, final = 0.016338 9.06302e-09 Force max component initial, final = 0.0158489 5.96031e-09 Final line search alpha, max atom move = 0.5 2.98016e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9032 | 6.9032 | 6.9032 | 0.0 | 90.54 Neigh | 0.0015721 | 0.0015721 | 0.0015721 | 0.0 | 0.02 Comm | 0.2026 | 0.2026 | 0.2026 | 0.0 | 2.66 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 0.02 Other | | 0.5151 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153381 -3.2127858 -3.2127858 -4.4131233 0.75245141 -0.24782802 -13.743993 -3.2127858 0 153400 -3.2128675 -3.2128675 0.09323618 0.2768182 -0.25582085 0.25871118 -3.2128675 0 153500 -3.2128766 -3.2128766 0.0039346023 0.2058882 -0.040334767 -0.15374963 -3.2128766 0 153600 -3.2128767 -3.2128767 -0.00061501662 -0.023418556 0.066869609 -0.045296103 -3.2128767 0 153700 -3.2128767 -3.2128767 0.0017638228 0.021679852 0.011641623 -0.028030007 -3.2128767 0 153740 -3.2128767 -3.2128767 2.1716273e-05 0.00076379555 -0.00050561919 -0.00019302754 -3.2128767 0 Loop time of 3.89257 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 = energy tolerance Energy initial, next-to-last, final = -3.21278578535 -3.21287672962 -3.21287672962 Force two-norm initial, final = 0.0204958 1.66187e-06 Force max component initial, final = 0.0198797 1.10434e-06 Final line search alpha, max atom move = 1 1.10434e-06 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5579 | 3.5579 | 3.5579 | 0.0 | 91.40 Neigh | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.04 Comm | 0.050988 | 0.050988 | 0.050988 | 0.0 | 1.31 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.02 Other | | 0.2811 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153740 -3.214323 -3.214323 -5.3310659 0.80803933 -0.27844175 -16.522795 -3.214323 0 153800 -3.2144502 -3.2144502 0.90230646 1.3234225 0.91290996 0.47058689 -3.2144502 0 153900 -3.2144554 -3.2144554 0.27685423 0.54529576 0.37438433 -0.089117402 -3.2144554 0 154000 -3.2144561 -3.2144561 0.033638922 0.052167519 0.12786652 -0.079117275 -3.2144561 0 154100 -3.2144561 -3.2144561 -0.0070819789 -0.037209289 0.01657538 -0.00061202806 -3.2144561 0 154200 -3.2144562 -3.2144562 -0.0092551818 -0.0044424124 -0.021457072 -0.0018660611 -3.2144562 0 154300 -3.2144562 -3.2144562 -0.0055385503 -0.001043446 -0.0015583659 -0.014013839 -3.2144562 0 154400 -3.2144562 -3.2144562 -0.0015530598 0.0014415619 -0.0050778655 -0.0010228756 -3.2144562 0 154500 -3.2144562 -3.2144562 -0.00031837379 -0.0012158628 -0.00019037526 0.00045111663 -3.2144562 0 154600 -3.2144562 -3.2144562 -0.00076721248 -0.0017720635 -0.0018745766 0.0013450027 -3.2144562 0 154700 -3.2144562 -3.2144562 2.1805296e-05 3.5416493e-05 3.0566976e-05 -5.6758016e-07 -3.2144562 0 154795 -3.2144562 -3.2144562 -8.2786419e-08 -2.2160081e-07 -1.0441885e-07 7.7660397e-08 -3.2144562 0 Loop time of 11.4603 on 1 procs for 1055 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 = -3.21432295302 -3.21445616412 -3.21445616412 Force two-norm initial, final = 0.0246355 1.22267e-09 Force max component initial, final = 0.0238901 3.20256e-10 Final line search alpha, max atom move = 0.5 1.60128e-10 Iterations, force evaluations = 1055 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.554 | 10.554 | 10.554 | 0.0 | 92.09 Neigh | 0.019433 | 0.019433 | 0.019433 | 0.0 | 0.17 Comm | 0.25411 | 0.25411 | 0.25411 | 0.0 | 2.22 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.018786 | 0.018786 | 0.018786 | 0.0 | 0.16 Other | | 0.6136 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154795 -3.2161894 -3.2161894 -6.2399587 0.77968851 -0.2640862 -19.235478 -3.2161894 0 154800 -3.2163069 -3.2163069 1.139639 0.84630064 5.2667628 -2.6941465 -3.2163069 0 154900 -3.2163697 -3.2163697 -0.39246886 0.091339672 -0.5615669 -0.70717936 -3.2163697 0 155000 -3.2163715 -3.2163715 -0.29321869 -0.55256115 -0.30735352 -0.019741399 -3.2163715 0 155100 -3.2163722 -3.2163722 -0.015111173 0.063950368 -0.13993441 0.030650522 -3.2163722 0 155200 -3.2163723 -3.2163723 -0.00325587 -0.0074896749 -0.00096692977 -0.0013110052 -3.2163723 0 155300 -3.2163723 -3.2163723 0.00059971879 0.0022805937 -0.0002923223 -0.00018911507 -3.2163723 0 155400 -3.2163723 -3.2163723 -1.859433e-06 -1.9826572e-05 7.5323981e-06 6.7158753e-06 -3.2163723 0 155413 -3.2163723 -3.2163723 -2.2052657e-06 -2.8921366e-06 -1.6627692e-06 -2.0608912e-06 -3.2163723 0 Loop time of 6.76505 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21618937794 -3.2163723295 -3.2163723295 Force two-norm initial, final = 0.0286742 6.28649e-09 Force max component initial, final = 0.0278 4.17749e-09 Final line search alpha, max atom move = 1 4.17749e-09 Iterations, force evaluations = 618 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0312 | 6.0312 | 6.0312 | 0.0 | 89.15 Neigh | 0.037402 | 0.037402 | 0.037402 | 0.0 | 0.55 Comm | 0.24812 | 0.24812 | 0.24812 | 0.0 | 3.67 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.017766 | 0.017766 | 0.017766 | 0.0 | 0.26 Other | | 0.4303 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 155413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155413 -3.2183998 -3.2183998 -7.1051941 0.6423436 -0.20505955 -21.752866 -3.2183998 0 155500 -3.2186256 -3.2186256 -0.16158275 -0.94030025 0.29550322 0.16004879 -3.2186256 0 155600 -3.2186351 -3.2186351 0.30155192 0.6726227 0.13852844 0.093504629 -3.2186351 0 155700 -3.2186364 -3.2186364 -0.047304977 -0.25513587 0.13721116 -0.023990229 -3.2186364 0 155800 -3.2186369 -3.2186369 -0.0099402011 -0.023527013 -0.020462515 0.014168925 -3.2186369 0 155900 -3.2186369 -3.2186369 -0.0028523042 -0.0041553154 -0.0037583636 -0.00064323372 -3.2186369 0 156000 -3.2186369 -3.2186369 -3.2717589e-05 -4.8524542e-05 -6.0153684e-05 1.052546e-05 -3.2186369 0 156100 -3.2186369 -3.2186369 -3.3762382e-05 -4.9321733e-05 -4.1688878e-05 -1.0276535e-05 -3.2186369 0 156117 -3.2186369 -3.2186369 -1.077808e-06 2.2916274e-08 3.299709e-07 -3.5863113e-06 -3.2186369 0 Loop time of 7.64587 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2183998026 -3.21863691792 -3.21863691792 Force two-norm initial, final = 0.0324235 9.32672e-09 Force max component initial, final = 0.0314221 5.18046e-09 Final line search alpha, max atom move = 0.5 2.59023e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9168 | 6.9168 | 6.9168 | 0.0 | 90.46 Neigh | 0.0031321 | 0.0031321 | 0.0031321 | 0.0 | 0.04 Comm | 0.23205 | 0.23205 | 0.23205 | 0.0 | 3.03 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0017095 | 0.0017095 | 0.0017095 | 0.0 | 0.02 Other | | 0.4919 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156117 -3.2209475 -3.2209475 -7.8815188 0.34453931 -0.068018319 -23.921077 -3.2209475 0 156200 -3.221225 -3.221225 -0.46692721 -1.1177496 -0.7884553 0.50542326 -3.221225 0 156300 -3.2212358 -3.2212358 -0.28739275 0.29684061 -0.37488637 -0.78413251 -3.2212358 0 156400 -3.2212368 -3.2212368 -0.05847214 -0.2050597 0.048374827 -0.018731542 -3.2212368 0 156500 -3.2212371 -3.2212371 0.10417564 0.16993664 0.043410202 0.099180063 -3.2212371 0 156600 -3.2212371 -3.2212371 0.073207517 0.062154405 0.052309427 0.10515872 -3.2212371 0 156700 -3.2212371 -3.2212371 0.010712343 0.00042690222 0.018630523 0.013079603 -3.2212371 0 156800 -3.2212371 -3.2212371 0.00010375517 -0.00037066173 0.00037283444 0.00030909281 -3.2212371 0 156821 -3.2212371 -3.2212371 -7.9583453e-05 -4.3484574e-05 8.3786787e-06 -0.00020364446 -3.2212371 0 Loop time of 7.6258 on 1 procs for 704 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 = -3.22094745152 -3.22123714142 -3.22123714142 Force two-norm initial, final = 0.0356542 3.62466e-07 Force max component initial, final = 0.0345345 2.94005e-07 Final line search alpha, max atom move = 0.5 1.47002e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7979 | 6.7979 | 6.7979 | 0.0 | 89.14 Neigh | 0.0046277 | 0.0046277 | 0.0046277 | 0.0 | 0.06 Comm | 0.26058 | 0.26058 | 0.26058 | 0.0 | 3.42 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0016475 | 0.0016475 | 0.0016475 | 0.0 | 0.02 Other | | 0.5607 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156821 -3.2237844 -3.2237844 -8.4534939 -0.16235539 0.21396842 -25.412095 -3.2237844 0 156900 -3.2241061 -3.2241061 0.51741267 -0.075912526 0.71002335 0.91812719 -3.2241061 0 157000 -3.2241116 -3.2241116 0.019375111 -0.25971255 -0.11295908 0.43079697 -3.2241116 0 157100 -3.2241127 -3.2241127 0.0044467374 0.20175899 -0.32159155 0.13317278 -3.2241127 0 157200 -3.2241132 -3.2241132 -0.086028969 -0.13934941 -0.034258523 -0.084478977 -3.2241132 0 157300 -3.2241133 -3.2241133 -0.0052476072 0.025942458 -0.030709284 -0.010975996 -3.2241133 0 157400 -3.2241133 -3.2241133 0.0024407884 -0.0047583039 0.0092361311 0.0028445379 -3.2241133 0 157500 -3.2241133 -3.2241133 0.003820754 0.004739791 0.0099155256 -0.0031930547 -3.2241133 0 157600 -3.2241133 -3.2241133 -0.0005484692 -0.0028896316 0.002947148 -0.0017029239 -3.2241133 0 157700 -3.2241133 -3.2241133 -0.0010403221 -0.0010882605 -0.0019505745 -8.2131397e-05 -3.2241133 0 157800 -3.2241133 -3.2241133 0.00098866407 -3.873198e-05 0.0014713962 0.001533328 -3.2241133 0 157900 -3.2241133 -3.2241133 0.00034862442 0.00037853493 0.00033753406 0.00032980428 -3.2241133 0 157914 -3.2241133 -3.2241133 8.6410155e-05 -0.00010277156 -0.00060754536 0.00096954739 -3.2241133 0 Loop time of 11.7646 on 1 procs for 1093 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 = -3.22378444724 -3.2241132671 -3.2241132671 Force two-norm initial, final = 0.0378882 1.66953e-06 Force max component initial, final = 0.0366647 1.39894e-06 Final line search alpha, max atom move = 1 1.39894e-06 Iterations, force evaluations = 1093 2181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.747 | 10.747 | 10.747 | 0.0 | 91.35 Neigh | 0.024049 | 0.024049 | 0.024049 | 0.0 | 0.20 Comm | 0.21076 | 0.21076 | 0.21076 | 0.0 | 1.79 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.0024586 | 0.0024586 | 0.0024586 | 0.0 | 0.02 Other | | 0.7795 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 157914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157914 -3.2267922 -3.2267922 -8.6535821 -0.9360446 0.68947536 -25.714177 -3.2267922 0 158000 -3.2271224 -3.2271224 0.25146699 0.46384211 -0.38379617 0.67435503 -3.2271224 0 158100 -3.227129 -3.227129 0.21081106 0.6717429 0.11548209 -0.1547918 -3.227129 0 158200 -3.2271297 -3.2271297 0.11689768 -0.023776772 0.028489438 0.34598037 -3.2271297 0 158300 -3.2271299 -3.2271299 0.025155157 0.024020371 0.0055685838 0.045876516 -3.2271299 0 158400 -3.22713 -3.22713 0.0033133549 -0.00013765297 0.004388368 0.0056893498 -3.22713 0 158500 -3.22713 -3.22713 0.012679408 0.011847013 0.014566839 0.011624373 -3.22713 0 158600 -3.22713 -3.22713 0.0017017651 0.0040020874 0.00036088621 0.00074232177 -3.22713 0 158700 -3.22713 -3.22713 -1.7515359e-08 1.2396031e-05 4.7681766e-06 -1.7216754e-05 -3.22713 0 158704 -3.22713 -3.22713 6.1354337e-05 5.8944797e-05 8.7796478e-05 3.7321735e-05 -3.22713 0 Loop time of 8.51083 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22679223331 -3.22712996713 -3.22712996713 Force two-norm initial, final = 0.0383913 1.63405e-07 Force max component initial, final = 0.0370776 1.26525e-07 Final line search alpha, max atom move = 1 1.26525e-07 Iterations, force evaluations = 790 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5132 | 7.5132 | 7.5132 | 0.0 | 88.28 Neigh | 0.0046628 | 0.0046628 | 0.0046628 | 0.0 | 0.05 Comm | 0.28438 | 0.28438 | 0.28438 | 0.0 | 3.34 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0017817 | 0.0017817 | 0.0017817 | 0.0 | 0.02 Other | | 0.7065 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158704 -3.2297521 -3.2297521 -8.2529413 -1.994992 1.4401109 -24.203943 -3.2297521 0 158800 -3.2300472 -3.2300472 -0.38033323 -0.21987591 -0.13938137 -0.7817424 -3.2300472 0 158900 -3.2300498 -3.2300498 0.041281889 0.02387154 0.2418242 -0.14185007 -3.2300498 0 159000 -3.2300505 -3.2300505 0.22811907 0.35533131 0.16180421 0.16722168 -3.2300505 0 159100 -3.2300507 -3.2300507 -0.039872696 0.0056245373 -0.076109701 -0.049132924 -3.2300507 0 159200 -3.2300507 -3.2300507 -0.0059797743 -0.0096660028 0.0022075546 -0.010480875 -3.2300507 0 159300 -3.2300507 -3.2300507 -6.0996271e-05 -8.630769e-05 -0.00011454941 1.7868287e-05 -3.2300507 0 159330 -3.2300507 -3.2300507 -1.0985104e-05 6.1458591e-05 -9.5431211e-06 -8.4870781e-05 -3.2300507 0 Loop time of 6.80441 on 1 procs for 626 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 = -3.22975211363 -3.23005074885 -3.23005074885 Force two-norm initial, final = 0.0362978 1.53034e-07 Force max component initial, final = 0.0348791 1.22316e-07 Final line search alpha, max atom move = 1 1.22316e-07 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0476 | 6.0476 | 6.0476 | 0.0 | 88.88 Neigh | 0.022478 | 0.022478 | 0.022478 | 0.0 | 0.33 Comm | 0.17945 | 0.17945 | 0.17945 | 0.0 | 2.64 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 0.02 Other | | 0.5532 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 159330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159330 -3.2323387 -3.2323387 -7.0621371 -3.28142 2.482351 -20.387342 -3.2323387 0 159400 -3.2325306 -3.2325306 -0.12421549 -1.0273842 -0.85204399 1.5067817 -3.2325306 0 159500 -3.2325441 -3.2325441 0.094949676 -0.12853787 -0.54335893 0.95674583 -3.2325441 0 159600 -3.2325473 -3.2325473 0.29127947 0.20856258 0.33596059 0.32931526 -3.2325473 0 159700 -3.2325481 -3.2325481 -0.099666832 -0.18718773 0.00080301057 -0.11261578 -3.2325481 0 159800 -3.2325482 -3.2325482 -0.010408456 -0.026388436 0.072875957 -0.077712888 -3.2325482 0 159900 -3.2325482 -3.2325482 0.025625823 0.043402484 0.028156424 0.0053185623 -3.2325482 0 160000 -3.2325482 -3.2325482 -0.0089729434 0.00061639842 -0.034040632 0.006505403 -3.2325482 0 160100 -3.2325482 -3.2325482 -0.001287984 -0.0014716505 -0.0013683132 -0.0010239882 -3.2325482 0 160200 -3.2325482 -3.2325482 0.0002618229 0.00014094463 0.00041260637 0.00023191771 -3.2325482 0 160300 -3.2325482 -3.2325482 -2.1062089e-05 -3.4138434e-05 2.7803574e-06 -3.1828191e-05 -3.2325482 0 160388 -3.2325482 -3.2325482 3.7135508e-08 3.4200919e-08 3.745151e-08 3.9754094e-08 -3.2325482 0 Loop time of 11.4921 on 1 procs for 1058 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 = -3.23233873067 -3.23254824117 -3.23254824117 Force two-norm initial, final = 0.0310178 1.26116e-09 Force max component initial, final = 0.0293636 3.35732e-10 Final line search alpha, max atom move = 0.5 1.67866e-10 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.387 | 10.387 | 10.387 | 0.0 | 90.38 Neigh | 0.05516 | 0.05516 | 0.05516 | 0.0 | 0.48 Comm | 0.2826 | 0.2826 | 0.2826 | 0.0 | 2.46 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.00 Modify | 0.0025539 | 0.0025539 | 0.0025539 | 0.0 | 0.02 Other | | 0.7646 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 160388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160388 -3.234184 -3.234184 -4.9992333 -4.5932116 3.7545764 -14.159065 -3.234184 0 160400 -3.2342649 -3.2342649 -0.24963655 0.17676694 -0.05975508 -0.86592152 -3.2342649 0 160500 -3.2342817 -3.2342817 -0.025236225 0.58688456 -0.031940095 -0.63065314 -3.2342817 0 160600 -3.2342831 -3.2342831 -0.033965931 0.13421148 -0.11767399 -0.11843528 -3.2342831 0 160700 -3.2342832 -3.2342832 -0.015906943 0.0040420467 -0.076378558 0.024615682 -3.2342832 0 160800 -3.2342832 -3.2342832 0.0093275833 0.0062202428 0.011324755 0.010437752 -3.2342832 0 160900 -3.2342832 -3.2342832 0.013942217 0.0091858136 0.020229227 0.012411609 -3.2342832 0 161000 -3.2342832 -3.2342832 0.00085994095 0.0019337627 0.00022897223 0.00041708795 -3.2342832 0 161093 -3.2342832 -3.2342832 -3.7112784e-05 -0.00017739026 0.00015703115 -9.097924e-05 -3.2342832 0 Loop time of 8.13156 on 1 procs for 705 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23418399437 -3.23428319784 -3.23428319784 Force two-norm initial, final = 0.0228146 3.91668e-07 Force max component initial, final = 0.0203845 2.55331e-07 Final line search alpha, max atom move = 0.5 1.27666e-07 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.31 | 7.31 | 7.31 | 0.0 | 89.90 Neigh | 0.055131 | 0.055131 | 0.055131 | 0.0 | 0.68 Comm | 0.18298 | 0.18298 | 0.18298 | 0.0 | 2.25 Output | 0.020642 | 0.020642 | 0.020642 | 0.0 | 0.25 Modify | 0.0016479 | 0.0016479 | 0.0016479 | 0.0 | 0.02 Other | | 0.5612 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161093 -3.2350233 -3.2350233 -2.2798599 -5.6220605 5.0211843 -6.2387037 -3.2350233 0 161100 -3.2350376 -3.2350376 1.0418768 1.4095015 0.88758435 0.82854455 -3.2350376 0 161200 -3.2350431 -3.2350431 0.031400578 -0.083108594 0.1359965 0.041313824 -3.2350431 0 161300 -3.2350433 -3.2350433 0.0085351035 0.027718153 -0.024565866 0.022453023 -3.2350433 0 161400 -3.2350433 -3.2350433 0.016234942 0.021988362 0.05184236 -0.025125897 -3.2350433 0 161500 -3.2350433 -3.2350433 -0.00028725444 -0.00077288107 0.00068106163 -0.00076994388 -3.2350433 0 161535 -3.2350433 -3.2350433 -0.00014542542 -0.00049204437 0.00022197536 -0.00016620724 -3.2350433 0 Loop time of 6.29144 on 1 procs for 442 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 = -3.23502329726 -3.23504330628 -3.23504330628 Force two-norm initial, final = 0.014307 9.92774e-07 Force max component initial, final = 0.00897926 7.08228e-07 Final line search alpha, max atom move = 1 7.08228e-07 Iterations, force evaluations = 442 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7152 | 5.7152 | 5.7152 | 0.0 | 90.84 Neigh | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 0.02 Comm | 0.21811 | 0.21811 | 0.21811 | 0.0 | 3.47 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.02 Other | | 0.3553 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161535 -3.2348469 -3.2348469 0.50324285 -6.1248322 5.951872 1.6826887 -3.2348469 0 161600 -3.2348502 -3.2348502 -0.0063701089 -0.0086676811 0.011154788 -0.021597434 -3.2348502 0 161700 -3.2348502 -3.2348502 -0.00049542393 0.00046439379 2.6797794e-05 -0.0019774634 -3.2348502 0 161800 -3.2348502 -3.2348502 -4.7057101e-05 4.5049922e-05 -0.00010522378 -8.0997442e-05 -3.2348502 0 161813 -3.2348502 -3.2348502 -3.1451926e-05 -6.7516503e-05 -9.2984676e-05 6.61454e-05 -3.2348502 0 Loop time of 3.09664 on 1 procs for 278 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 = -3.23484690609 -3.2348502218 -3.2348502218 Force two-norm initial, final = 0.0125458 1.98995e-07 Force max component initial, final = 0.00881432 1.33789e-07 Final line search alpha, max atom move = 1 1.33789e-07 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9748 | 2.9748 | 2.9748 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046857 | 0.046857 | 0.046857 | 0.0 | 1.51 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.02 Other | | 0.07416 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161813 -3.233684 -3.233684 3.5027514 0.65091692 0.027537713 9.8297996 -3.233684 0 161900 -3.2337245 -3.2337245 -0.16430579 -0.073077982 -0.27708145 -0.14275795 -3.2337245 0 162000 -3.2337265 -3.2337265 -0.080923736 -0.077836992 -0.04321417 -0.12172005 -3.2337265 0 162100 -3.2337269 -3.2337269 -0.063475377 -0.10344137 -0.019152483 -0.067832281 -3.2337269 0 162200 -3.2337271 -3.2337271 -0.0065618716 -0.0074355221 0.016552174 -0.028802267 -3.2337271 0 162300 -3.2337271 -3.2337271 -0.012271963 -0.019660695 -0.0078626809 -0.0092925135 -3.2337271 0 162400 -3.2337271 -3.2337271 -0.0010281742 -0.0070686286 0.0016176824 0.0023664235 -3.2337271 0 162500 -3.2337271 -3.2337271 0.0038555212 0.0051700588 0.0020597608 0.0043367441 -3.2337271 0 162600 -3.2337271 -3.2337271 -0.0010207922 -0.00044104002 -0.0010870935 -0.001534243 -3.2337271 0 162700 -3.2337271 -3.2337271 -0.00099931078 -0.00050793458 -0.00107026 -0.0014197377 -3.2337271 0 162725 -3.2337271 -3.2337271 -8.6713327e-06 1.8420611e-05 -0.00017600101 0.0001315664 -3.2337271 0 Loop time of 9.99411 on 1 procs for 912 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 = -3.2336840095 -3.2337270895 -3.2337270895 Force two-norm initial, final = 0.0147264 4.53674e-07 Force max component initial, final = 0.0141465 2.53346e-07 Final line search alpha, max atom move = 1 2.53346e-07 Iterations, force evaluations = 912 1781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1948 | 9.1948 | 9.1948 | 0.0 | 92.00 Neigh | 0.0046287 | 0.0046287 | 0.0046287 | 0.0 | 0.05 Comm | 0.1774 | 0.1774 | 0.1774 | 0.0 | 1.78 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.018369 | 0.018369 | 0.018369 | 0.0 | 0.18 Other | | 0.5985 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162725 -3.2325684 -3.2325684 3.4002581 -5.5046145 5.7428263 9.9625625 -3.2325684 0 162800 -3.2326135 -3.2326135 0.06107318 0.30626719 0.04374201 -0.16678966 -3.2326135 0 162900 -3.2326137 -3.2326137 0.0029627649 -0.030979901 0.056953794 -0.017085598 -3.2326137 0 163000 -3.2326137 -3.2326137 -3.1775096e-05 -0.00012657898 -2.3698364e-05 5.4952057e-05 -3.2326137 0 163100 -3.2326137 -3.2326137 0.00024410505 0.00035591221 0.00039252721 -1.6124273e-05 -3.2326137 0 163115 -3.2326137 -3.2326137 -9.2501353e-05 -0.00025673792 -8.0975528e-05 6.020939e-05 -3.2326137 0 Loop time of 4.36337 on 1 procs for 390 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 = -3.23256842344 -3.23261373583 -3.23261373583 Force two-norm initial, final = 0.0187834 3.99472e-07 Force max component initial, final = 0.0143401 3.69697e-07 Final line search alpha, max atom move = 1 3.69697e-07 Iterations, force evaluations = 390 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9128 | 3.9128 | 3.9128 | 0.0 | 89.67 Neigh | 0.035662 | 0.035662 | 0.035662 | 0.0 | 0.82 Comm | 0.15125 | 0.15125 | 0.15125 | 0.0 | 3.47 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.02 Other | | 0.2626 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163115 -3.2310963 -3.2310963 4.5486203 -4.9773252 5.4652688 13.157917 -3.2310963 0 163200 -3.2311719 -3.2311719 0.11007468 0.1882149 0.18081469 -0.038805546 -3.2311719 0 163300 -3.2311722 -3.2311722 0.0008439249 0.0064173614 0.005896517 -0.0097821036 -3.2311722 0 163400 -3.2311722 -3.2311722 -0.0037450868 -0.0020641608 -0.0022300065 -0.006941093 -3.2311722 0 163500 -3.2311722 -3.2311722 -0.00013069813 8.9135218e-06 -4.3719181e-05 -0.00035728873 -3.2311722 0 163600 -3.2311722 -3.2311722 -1.303221e-06 -1.0836558e-06 -1.176656e-06 -1.6493512e-06 -3.2311722 0 163700 -3.2311722 -3.2311722 -3.4892963e-07 -5.2043873e-07 -4.7967981e-07 -4.6670342e-08 -3.2311722 0 Loop time of 6.53844 on 1 procs for 585 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 = -3.23109626209 -3.23117219296 -3.23117219296 Force two-norm initial, final = 0.0223566 1.08641e-09 Force max component initial, final = 0.0189428 7.49573e-10 Final line search alpha, max atom move = 1 7.49573e-10 Iterations, force evaluations = 585 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9231 | 5.9231 | 5.9231 | 0.0 | 90.59 Neigh | 0.03715 | 0.03715 | 0.03715 | 0.0 | 0.57 Comm | 0.12861 | 0.12861 | 0.12861 | 0.0 | 1.97 Output | 0.016395 | 0.016395 | 0.016395 | 0.0 | 0.25 Modify | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.02 Other | | 0.4319 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 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 : 163700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163700 -3.2295846 -3.2295846 4.867251 -4.2160891 4.8345852 13.983257 -3.2295846 0 163800 -3.2296684 -3.2296684 -0.14559978 -0.13304924 0.49259973 -0.79634983 -3.2296684 0 163900 -3.2296687 -3.2296687 -0.016559706 0.014260377 -0.015377154 -0.048562342 -3.2296687 0 164000 -3.2296687 -3.2296687 -0.0027902188 0.0051009609 -0.0034495657 -0.010022051 -3.2296687 0 164100 -3.2296687 -3.2296687 0.0074738876 0.0046447735 0.0021719128 0.015604976 -3.2296687 0 164200 -3.2296687 -3.2296687 -0.00011577097 -0.00043325904 -0.00018904681 0.00027499295 -3.2296687 0 164300 -3.2296687 -3.2296687 -0.00011170024 -0.00015181174 -0.0001364254 -4.6863583e-05 -3.2296687 0 164400 -3.2296687 -3.2296687 -1.6056598e-07 5.0491997e-08 2.5301377e-08 -5.5749131e-07 -3.2296687 0 164406 -3.2296687 -3.2296687 -4.3896418e-10 2.9363437e-08 -2.6189484e-08 -4.4908461e-09 -3.2296687 0 Loop time of 7.86964 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 = -3.22958461869 -3.22966873291 -3.22966873291 Force two-norm initial, final = 0.022838 3.21406e-10 Force max component initial, final = 0.0201358 6.58306e-11 Final line search alpha, max atom move = 0.5 3.29153e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0993 | 7.0993 | 7.0993 | 0.0 | 90.21 Neigh | 0.037312 | 0.037312 | 0.037312 | 0.0 | 0.47 Comm | 0.20357 | 0.20357 | 0.20357 | 0.0 | 2.59 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0016041 | 0.0016041 | 0.0016041 | 0.0 | 0.02 Other | | 0.5275 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 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 : 164406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164406 -3.2282144 -3.2282144 4.5473366 -3.3720667 4.0108371 13.003239 -3.2282144 0 164500 -3.2282868 -3.2282868 0.018047818 0.1477755 -0.17895932 0.08532727 -3.2282868 0 164600 -3.2282869 -3.2282869 0.0048203622 0.019570143 -0.018149953 0.013040896 -3.2282869 0 164700 -3.2282869 -3.2282869 0.00018702925 0.00075621536 -0.0005755864 0.00038045878 -3.2282869 0 164762 -3.2282869 -3.2282869 1.6214514e-07 5.0026255e-07 9.0961999e-08 -1.0478914e-07 -3.2282869 0 Loop time of 4.02385 on 1 procs for 356 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 = -3.22821436325 -3.22828686131 -3.22828686131 Force two-norm initial, final = 0.0208334 4.69458e-08 Force max component initial, final = 0.0187295 9.38429e-09 Final line search alpha, max atom move = 0.5 4.69215e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5981 | 3.5981 | 3.5981 | 0.0 | 89.42 Neigh | 0.0031819 | 0.0031819 | 0.0031819 | 0.0 | 0.08 Comm | 0.018936 | 0.018936 | 0.018936 | 0.0 | 0.47 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.02 Other | | 0.4027 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164762 -3.2270863 -3.2270863 3.8235129 -2.5415895 3.109737 10.902391 -3.2270863 0 164800 -3.2271357 -3.2271357 0.876333 1.5994297 1.5197979 -0.49022857 -3.2271357 0 164900 -3.2271373 -3.2271373 -0.15106049 -0.0952118 -0.12806325 -0.22990642 -3.2271373 0 165000 -3.2271374 -3.2271374 -0.011939636 -0.065924148 -0.080708442 0.11081368 -3.2271374 0 165100 -3.2271374 -3.2271374 0.022716224 0.023422438 0.02001526 0.024710976 -3.2271374 0 165200 -3.2271375 -3.2271375 0.00066909052 0.004478184 0.0046264849 -0.0070973974 -3.2271375 0 165300 -3.2271375 -3.2271375 5.0097226e-06 2.0819803e-05 1.0427834e-05 -1.6218468e-05 -3.2271375 0 165344 -3.2271375 -3.2271375 -6.3256218e-06 -7.7475346e-06 -9.7107707e-06 -1.51856e-06 -3.2271375 0 Loop time of 6.54963 on 1 procs for 582 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 = -3.22708632375 -3.22713745139 -3.22713745139 Force two-norm initial, final = 0.0172746 1.82221e-08 Force max component initial, final = 0.0157075 1.39933e-08 Final line search alpha, max atom move = 1 1.39933e-08 Iterations, force evaluations = 582 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9483 | 5.9483 | 5.9483 | 0.0 | 90.82 Neigh | 0.01939 | 0.01939 | 0.01939 | 0.0 | 0.30 Comm | 0.12826 | 0.12826 | 0.12826 | 0.0 | 1.96 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0014625 | 0.0014625 | 0.0014625 | 0.0 | 0.02 Other | | 0.452 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165344 -3.2262516 -3.2262516 2.8661036 -1.7624897 2.2071523 8.1536481 -3.2262516 0 165400 -3.2262786 -3.2262786 -0.44901586 -0.28097427 -0.48928332 -0.57678998 -3.2262786 0 165500 -3.2262802 -3.2262802 0.14726483 0.22909829 -0.043791483 0.2564877 -3.2262802 0 165600 -3.2262804 -3.2262804 -0.016745321 0.0079222347 -0.0076084103 -0.050549786 -3.2262804 0 165700 -3.2262804 -3.2262804 -0.0039382987 0.021563933 0.018663027 -0.052041856 -3.2262804 0 165800 -3.2262804 -3.2262804 0.0095349786 0.011669532 0.0066898761 0.010245528 -3.2262804 0 165900 -3.2262804 -3.2262804 -0.00035541603 -0.00039058907 -0.00032305016 -0.00035260886 -3.2262804 0 166000 -3.2262804 -3.2262804 5.2466435e-05 6.5853385e-05 4.745547e-05 4.4090449e-05 -3.2262804 0 166055 -3.2262804 -3.2262804 2.5583143e-07 3.392452e-06 1.1699354e-06 -3.7948931e-06 -3.2262804 0 Loop time of 8.03487 on 1 procs for 711 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 = -3.22625157707 -3.22628042705 -3.22628042705 Force two-norm initial, final = 0.0128333 1.3271e-08 Force max component initial, final = 0.0117498 5.46854e-09 Final line search alpha, max atom move = 0.5 2.73427e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.254 | 7.254 | 7.254 | 0.0 | 90.28 Neigh | 0.035961 | 0.035961 | 0.035961 | 0.0 | 0.45 Comm | 0.16814 | 0.16814 | 0.16814 | 0.0 | 2.09 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0017641 | 0.0017641 | 0.0017641 | 0.0 | 0.02 Other | | 0.5747 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166055 -3.2257339 -3.2257339 1.7874249 -1.0476376 1.3333733 5.076539 -3.2257339 0 166100 -3.225745 -3.225745 0.46159172 0.018202119 0.77336815 0.5932049 -3.225745 0 166200 -3.2257453 -3.2257453 0.0017313533 -0.0036856124 -0.0017464244 0.010626097 -3.2257453 0 166300 -3.2257453 -3.2257453 0.00056767552 0.00079171952 0.0040323334 -0.0031210264 -3.2257453 0 166400 -3.2257453 -3.2257453 -2.3691802e-05 -2.0485907e-05 -1.7141928e-05 -3.344757e-05 -3.2257453 0 166407 -3.2257453 -3.2257453 -1.3906147e-05 -1.4146635e-05 -1.4181937e-05 -1.3389869e-05 -3.2257453 0 Loop time of 3.93689 on 1 procs for 352 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22573391961 -3.22574526953 -3.22574526953 Force two-norm initial, final = 0.00796204 5.65664e-08 Force max component initial, final = 0.00731679 2.04424e-08 Final line search alpha, max atom move = 0.5 1.02212e-08 Iterations, force evaluations = 352 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6994 | 3.6994 | 3.6994 | 0.0 | 93.97 Neigh | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.04 Comm | 0.034599 | 0.034599 | 0.034599 | 0.0 | 0.88 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.02 Other | | 0.2003 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 166407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166407 -3.2255427 -3.2255427 0.67108498 -0.37618486 0.49464152 1.8947983 -3.2255427 0 166500 -3.2255443 -3.2255443 -0.023542059 -0.042748649 0.0034604197 -0.031337947 -3.2255443 0 166600 -3.2255444 -3.2255444 -0.0019689779 0.0089002963 -0.00056086313 -0.014246367 -3.2255444 0 166700 -3.2255444 -3.2255444 0.00050150012 0.0038455179 -0.00069775121 -0.0016432663 -3.2255444 0 166800 -3.2255444 -3.2255444 -0.0019459488 -0.0020769847 -0.0013673746 -0.0023934872 -3.2255444 0 166900 -3.2255444 -3.2255444 9.2782718e-05 -0.00044039989 -0.00035118549 0.0010699335 -3.2255444 0 167000 -3.2255444 -3.2255444 1.6751568e-05 3.0942674e-05 1.3182786e-05 6.1292427e-06 -3.2255444 0 167100 -3.2255444 -3.2255444 -5.1570001e-06 -2.1522e-06 -4.7066312e-06 -8.6121691e-06 -3.2255444 0 167114 -3.2255444 -3.2255444 4.5753171e-08 1.5862699e-07 2.2279207e-08 -4.3646683e-08 -3.2255444 0 Loop time of 7.90978 on 1 procs for 707 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 = -3.22554273846 -3.22554435241 -3.22554435241 Force two-norm initial, final = 0.00296749 4.23128e-09 Force max component initial, final = 0.00273126 8.79835e-10 Final line search alpha, max atom move = 0.5 4.39918e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0857 | 7.0857 | 7.0857 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21563 | 0.21563 | 0.21563 | 0.0 | 2.73 Output | 0.016529 | 0.016529 | 0.016529 | 0.0 | 0.21 Modify | 0.019105 | 0.019105 | 0.019105 | 0.0 | 0.24 Other | | 0.5728 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167114 -3.2256805 -3.2256805 -0.445285 0.26063137 -0.31514097 -1.2813454 -3.2256805 0 167200 -3.2256812 -3.2256812 -0.0083324182 -0.012779725 -0.0035592824 -0.008658247 -3.2256812 0 167300 -3.2256812 -3.2256812 0.0066801577 0.0043752137 0.0092010424 0.006464217 -3.2256812 0 167400 -3.2256812 -3.2256812 -0.0018003547 -0.001183344 -0.0027354927 -0.0014822275 -3.2256812 0 167467 -3.2256812 -3.2256812 -3.9155835e-06 2.9851361e-05 -3.8696158e-05 -2.9019535e-06 -3.2256812 0 Loop time of 3.99341 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 = -3.22568050359 -3.22568122889 -3.22568122889 Force two-norm initial, final = 0.00199883 1.0369e-07 Force max component initial, final = 0.00184707 5.57795e-08 Final line search alpha, max atom move = 0.5 2.78897e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6335 | 3.6335 | 3.6335 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071908 | 0.071908 | 0.071908 | 0.0 | 1.80 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 0.04 Other | | 0.2864 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167467 -3.226145 -3.226145 -1.5180954 0.87722643 -1.1038312 -4.3276814 -3.226145 0 167500 -3.226153 -3.226153 -0.097325342 -0.29031891 -0.35993456 0.35827745 -3.226153 0 167600 -3.2261536 -3.2261536 -0.0071818834 -0.0074045579 0.0061579316 -0.020299024 -3.2261536 0 167700 -3.2261536 -3.2261536 0.011513022 0.018208874 0.0090745634 0.0072556295 -3.2261536 0 167800 -3.2261536 -3.2261536 -0.00039461589 -0.001296615 -0.00064293841 0.0007557057 -3.2261536 0 167822 -3.2261536 -3.2261536 -4.200766e-07 2.7603943e-07 -1.8984582e-06 3.6218895e-07 -3.2261536 0 Loop time of 4.04744 on 1 procs for 355 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 = -3.22614500575 -3.22615358212 -3.22615358212 Force two-norm initial, final = 0.00676961 1.62511e-07 Force max component initial, final = 0.00623822 3.31406e-08 Final line search alpha, max atom move = 0.5 1.65703e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6477 | 3.6477 | 3.6477 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051671 | 0.051671 | 0.051671 | 0.0 | 1.28 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.02 Other | | 0.347 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167822 -3.2269272 -3.2269272 -2.5283364 1.5157014 -1.8903316 -7.2103789 -3.2269272 0 167900 -3.2269504 -3.2269504 0.22184144 -0.17356486 0.34344042 0.49564875 -3.2269504 0 168000 -3.2269513 -3.2269513 0.033353173 -0.039898415 0.076066076 0.063891857 -3.2269513 0 168100 -3.2269513 -3.2269513 0.024555871 0.032595333 0.0073303212 0.033741958 -3.2269513 0 168200 -3.2269513 -3.2269513 0.0012810514 -0.0024072623 -0.0013223272 0.0075727438 -3.2269513 0 168300 -3.2269513 -3.2269513 -0.00041793218 -0.00072217738 -0.00061767439 8.6055246e-05 -3.2269513 0 168400 -3.2269513 -3.2269513 -4.5058574e-05 -2.7384384e-05 -3.4421651e-05 -7.3369686e-05 -3.2269513 0 168424 -3.2269513 -3.2269513 4.6947753e-05 3.2050327e-05 3.1478964e-05 7.7313967e-05 -3.2269513 0 Loop time of 6.80108 on 1 procs for 602 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 = -3.2269272314 -3.22695129809 -3.22695129809 Force two-norm initial, final = 0.0113101 1.47119e-07 Force max component initial, final = 0.0103926 1.11437e-07 Final line search alpha, max atom move = 1 1.11437e-07 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1484 | 6.1484 | 6.1484 | 0.0 | 90.40 Neigh | 0.01793 | 0.01793 | 0.01793 | 0.0 | 0.26 Comm | 0.21535 | 0.21535 | 0.21535 | 0.0 | 3.17 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.02 Other | | 0.4177 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168424 -3.2280049 -3.2280049 -3.4122836 2.1650408 -2.6727032 -9.7291885 -3.2280049 0 168500 -3.2280473 -3.2280473 0.00037724065 0.13263511 -0.86382656 0.73232317 -3.2280473 0 168600 -3.2280492 -3.2280492 0.034182134 -0.044691446 0.0032483682 0.14398948 -3.2280492 0 168700 -3.2280494 -3.2280494 0.067424161 0.028190625 0.085078987 0.089002869 -3.2280494 0 168800 -3.2280494 -3.2280494 0.0063280551 0.013799511 0.012307551 -0.007122897 -3.2280494 0 168900 -3.2280494 -3.2280494 0.024594325 0.02618661 0.025976874 0.02161949 -3.2280494 0 169000 -3.2280494 -3.2280494 0.00037185389 -0.00020531567 -0.00011727263 0.00143815 -3.2280494 0 169100 -3.2280494 -3.2280494 -8.5324904e-05 -0.00016415866 -0.00016289603 7.1079985e-05 -3.2280494 0 169128 -3.2280494 -3.2280494 6.5705723e-06 -8.7580452e-06 -5.3671862e-06 3.3836948e-05 -3.2280494 0 Loop time of 8.03267 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 = -3.22800489745 -3.22804940098 -3.22804940098 Force two-norm initial, final = 0.0153406 7.16995e-08 Force max component initial, final = 0.0140208 4.8764e-08 Final line search alpha, max atom move = 0.5 2.4382e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2411 | 7.2411 | 7.2411 | 0.0 | 90.15 Neigh | 0.0032349 | 0.0032349 | 0.0032349 | 0.0 | 0.04 Comm | 0.2172 | 0.2172 | 0.2172 | 0.0 | 2.70 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0017507 | 0.0017507 | 0.0017507 | 0.0 | 0.02 Other | | 0.5691 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169128 -3.2293308 -3.2293308 -4.0807786 2.8682021 -3.4413331 -11.669205 -3.2293308 0 169200 -3.2293927 -3.2293927 -0.82641033 -1.2978479 -0.21281117 -0.96857194 -3.2293927 0 169300 -3.2293957 -3.2293957 -0.10711041 0.16335433 -0.1840019 -0.30068366 -3.2293957 0 169400 -3.2293958 -3.2293958 -0.037929183 -0.033721861 -0.072746224 -0.0073194644 -3.2293958 0 169500 -3.2293958 -3.2293958 -0.030456612 -0.036818386 -0.056377764 0.0018263148 -3.2293958 0 169600 -3.2293958 -3.2293958 -0.00087054937 -0.0076320299 -0.00016309613 0.0051834779 -3.2293958 0 169700 -3.2293958 -3.2293958 0.0001329505 -3.0685292e-05 -7.1231134e-05 0.00050076791 -3.2293958 0 169800 -3.2293958 -3.2293958 7.4107916e-06 7.7353724e-06 4.5810363e-06 9.9159661e-06 -3.2293958 0 169834 -3.2293958 -3.2293958 -8.8250488e-10 -2.9721628e-08 5.2035672e-09 2.1870546e-08 -3.2293958 0 Loop time of 7.98494 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 = -3.22933079672 -3.22939581096 -3.22939581096 Force two-norm initial, final = 0.018575 9.34577e-10 Force max component initial, final = 0.016813 1.82107e-10 Final line search alpha, max atom move = 0.5 9.10537e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.162 | 7.162 | 7.162 | 0.0 | 89.69 Neigh | 0.0032089 | 0.0032089 | 0.0032089 | 0.0 | 0.04 Comm | 0.16752 | 0.16752 | 0.16752 | 0.0 | 2.10 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0017562 | 0.0017562 | 0.0017562 | 0.0 | 0.02 Other | | 0.6501 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169834 -3.2308133 -3.2308133 -4.4301105 3.5964135 -4.1735026 -12.713243 -3.2308133 0 169900 -3.2308861 -3.2308861 0.1271243 -0.94937718 0.52257216 0.80817793 -3.2308861 0 170000 -3.2308907 -3.2308907 0.07526304 0.4705793 0.16534585 -0.41013603 -3.2308907 0 170100 -3.2308914 -3.2308914 0.020909362 -0.05985722 -0.051438463 0.17402377 -3.2308914 0 170200 -3.2308915 -3.2308915 0.013477862 0.10996291 0.0081205638 -0.077649884 -3.2308915 0 170300 -3.2308915 -3.2308915 -0.0090783837 -0.0087000027 -0.0085320471 -0.010003101 -3.2308915 0 170400 -3.2308915 -3.2308915 -1.694372e-06 3.7484171e-06 -2.7379138e-05 1.8547605e-05 -3.2308915 0 170461 -3.2308915 -3.2308915 8.4312045e-06 8.2145361e-06 8.3904271e-06 8.6886503e-06 -3.2308915 0 Loop time of 7.18148 on 1 procs for 627 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 = -3.23081329296 -3.23089146896 -3.23089146896 Force two-norm initial, final = 0.0205736 2.10695e-08 Force max component initial, final = 0.0183127 1.25162e-08 Final line search alpha, max atom move = 1 1.25162e-08 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4283 | 6.4283 | 6.4283 | 0.0 | 89.51 Neigh | 0.038939 | 0.038939 | 0.038939 | 0.0 | 0.54 Comm | 0.19891 | 0.19891 | 0.19891 | 0.0 | 2.77 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.017912 | 0.017912 | 0.017912 | 0.0 | 0.25 Other | | 0.4972 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 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 : 170461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170461 -3.2322936 -3.2322936 -4.301865 4.3086305 -4.822476 -12.39175 -3.2322936 0 170500 -3.2323646 -3.2323646 0.27212519 0.43494207 0.1032676 0.27816589 -3.2323646 0 170600 -3.2323685 -3.2323685 -0.12910379 -0.2085216 -0.11341023 -0.065379554 -3.2323685 0 170700 -3.2323686 -3.2323686 0.025351566 0.027606955 0.0042979416 0.044149801 -3.2323686 0 170800 -3.2323686 -3.2323686 -0.00066876099 -0.0012985941 0.004309797 -0.0050174859 -3.2323686 0 170900 -3.2323686 -3.2323686 -0.0045193332 -0.0086251875 -0.006841212 0.0019084 -3.2323686 0 171000 -3.2323686 -3.2323686 -0.0038938095 -0.0056652964 -0.0045915027 -0.0014246295 -3.2323686 0 171100 -3.2323686 -3.2323686 -0.0002537205 -0.00021525313 -0.00027869034 -0.00026721803 -3.2323686 0 171165 -3.2323686 -3.2323686 -4.4463651e-06 8.7125447e-06 7.2328315e-06 -2.9284472e-05 -3.2323686 0 Loop time of 8.07101 on 1 procs for 704 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 = -3.23229359362 -3.23236859656 -3.23236859656 Force two-norm initial, final = 0.0207177 5.45083e-08 Force max component initial, final = 0.017845 4.21744e-08 Final line search alpha, max atom move = 0.5 2.10872e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2821 | 7.2821 | 7.2821 | 0.0 | 90.23 Neigh | 0.022641 | 0.022641 | 0.022641 | 0.0 | 0.28 Comm | 0.12328 | 0.12328 | 0.12328 | 0.0 | 1.53 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0019 | 0.0019 | 0.0019 | 0.0 | 0.02 Other | | 0.6408 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171165 -3.233526 -3.233526 -3.4445377 4.9776512 -5.2372796 -10.073985 -3.233526 0 171200 -3.2335706 -3.2335706 0.60035693 0.87738611 -0.14556906 1.0692537 -3.2335706 0 171300 -3.2335753 -3.2335753 0.0045605459 0.32364453 -0.30610024 -0.0038626532 -3.2335753 0 171400 -3.2335762 -3.2335762 -0.099531091 0.0078883528 -0.13433123 -0.1721504 -3.2335762 0 171500 -3.2335763 -3.2335763 0.018369966 -0.015418639 0.05704812 0.013480417 -3.2335763 0 171600 -3.2335763 -3.2335763 0.0049987187 0.0011571561 0.0031731395 0.01066586 -3.2335763 0 171700 -3.2335763 -3.2335763 -5.0796981e-05 -0.00015717632 -0.00033176306 0.00033654844 -3.2335763 0 171800 -3.2335763 -3.2335763 -4.9144046e-05 -4.9211189e-05 -4.4159056e-05 -5.4061894e-05 -3.2335763 0 171872 -3.2335763 -3.2335763 2.9793651e-08 1.1066358e-06 -7.7333068e-07 -2.439242e-07 -3.2335763 0 Loop time of 8.05502 on 1 procs for 707 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 = -3.23352600133 -3.23357627845 -3.23357627845 Force two-norm initial, final = 0.0182963 2.38589e-08 Force max component initial, final = 0.0145036 5.28996e-09 Final line search alpha, max atom move = 0.5 2.64498e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2249 | 7.2249 | 7.2249 | 0.0 | 89.69 Neigh | 0.019455 | 0.019455 | 0.019455 | 0.0 | 0.24 Comm | 0.22114 | 0.22114 | 0.22114 | 0.0 | 2.75 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.018011 | 0.018011 | 0.018011 | 0.0 | 0.22 Other | | 0.5712 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171872 -3.2341884 -3.2341884 -1.7459463 5.3965115 -5.3364342 -5.2979162 -3.2341884 0 171900 -3.2342026 -3.2342026 0.92427719 0.93423667 0.86906192 0.96953299 -3.2342026 0 172000 -3.2342034 -3.2342034 0.011366365 0.0098480724 -0.0038319961 0.028083018 -3.2342034 0 172100 -3.2342034 -3.2342034 0.0010999789 -0.003111322 -0.0014421188 0.0078533774 -3.2342034 0 172200 -3.2342034 -3.2342034 -2.4522577e-05 -0.00013477225 -3.6881924e-05 9.8086438e-05 -3.2342034 0 172225 -3.2342034 -3.2342034 -3.8546469e-06 8.91562e-05 -5.4918916e-05 -4.5801225e-05 -3.2342034 0 Loop time of 3.97543 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 = -3.23418839532 -3.23420341763 -3.23420341763 Force two-norm initial, final = 0.0134924 2.25078e-07 Force max component initial, final = 0.00776794 1.28293e-07 Final line search alpha, max atom move = 0.5 6.41465e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.519 | 3.519 | 3.519 | 0.0 | 88.52 Neigh | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.04 Comm | 0.099794 | 0.099794 | 0.099794 | 0.0 | 2.51 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.02 Other | | 0.3541 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172225 -3.2339633 -3.2339633 0.81261654 5.4289761 -4.9741653 1.9830388 -3.2339633 0 172300 -3.2339665 -3.2339665 0.0011966805 -0.00055907018 -0.0030657806 0.0072148922 -3.2339665 0 172400 -3.2339665 -3.2339665 -0.0023667173 -0.0050382688 -0.0059991645 0.0039372815 -3.2339665 0 172500 -3.2339665 -3.2339665 -2.7369007e-06 -5.8867273e-06 -6.3977104e-06 4.0737357e-06 -3.2339665 0 172600 -3.2339665 -3.2339665 -2.4862192e-07 -4.5371122e-07 1.5484657e-07 -4.470011e-07 -3.2339665 0 172700 -3.2339665 -3.2339665 -1.6195567e-07 -3.9079817e-07 -2.1434539e-07 1.1927654e-07 -3.2339665 0 172774 -3.2339665 -3.2339665 -2.2324427e-07 -6.5919152e-07 -7.5870719e-08 6.5329443e-08 -3.2339665 0 Loop time of 6.27364 on 1 procs for 549 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23396331396 -3.233966493 -3.233966493 Force two-norm initial, final = 0.0110043 1.05796e-09 Force max component initial, final = 0.00781394 9.48636e-10 Final line search alpha, max atom move = 1 9.48636e-10 Iterations, force evaluations = 549 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7105 | 5.7105 | 5.7105 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16069 | 0.16069 | 0.16069 | 0.0 | 2.56 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.02 Other | | 0.4008 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172774 -3.2326889 -3.2326889 3.8782822 4.9128539 -4.1506261 10.872619 -3.2326889 0 172800 -3.232736 -3.232736 0.31670196 0.15191663 0.40437399 0.39381525 -3.232736 0 172900 -3.2327409 -3.2327409 0.17456249 0.12243814 0.25295298 0.14829636 -3.2327409 0 173000 -3.2327414 -3.2327414 -0.079058008 -0.11416051 0.029658464 -0.15267198 -3.2327414 0 173100 -3.2327415 -3.2327415 0.057735576 0.0026588359 0.07243159 0.098116301 -3.2327415 0 173200 -3.2327415 -3.2327415 0.010141138 0.02443721 0.022596879 -0.016610674 -3.2327415 0 173300 -3.2327415 -3.2327415 -0.0038548617 -0.0040288468 -0.0041643009 -0.0033714372 -3.2327415 0 173348 -3.2327415 -3.2327415 -2.7113196e-05 -0.00011493646 -9.2735531e-05 0.0001263324 -3.2327415 0 Loop time of 6.45775 on 1 procs for 574 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23268885396 -3.23274152851 -3.23274152851 Force two-norm initial, final = 0.0187016 3.41771e-07 Force max component initial, final = 0.0156496 1.81827e-07 Final line search alpha, max atom move = 1 1.81827e-07 Iterations, force evaluations = 574 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8402 | 5.8402 | 5.8402 | 0.0 | 90.44 Neigh | 0.0031288 | 0.0031288 | 0.0031288 | 0.0 | 0.05 Comm | 0.22985 | 0.22985 | 0.22985 | 0.0 | 3.56 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.02 Other | | 0.383 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173348 -3.230482 -3.230482 6.7833034 3.8557652 -3.0413858 19.535531 -3.230482 0 173400 -3.2306319 -3.2306319 0.46328036 0.27429601 -0.13518019 1.2507253 -3.2306319 0 173500 -3.2306412 -3.2306412 0.21329334 -0.17026352 -0.13562068 0.94576423 -3.2306412 0 173600 -3.2306429 -3.2306429 0.077286361 0.18775328 -0.045933773 0.090039575 -3.2306429 0 173700 -3.2306432 -3.2306432 0.046659682 0.1275259 0.020911093 -0.0084579495 -3.2306432 0 173800 -3.2306433 -3.2306433 0.0061822354 0.0020358277 0.011440548 0.0050703309 -3.2306433 0 173900 -3.2306433 -3.2306433 5.1135124e-05 0.00041324747 -5.0029418e-05 -0.00020981268 -3.2306433 0 174000 -3.2306433 -3.2306433 -9.5521e-05 -7.7003423e-05 8.4997167e-05 -0.00029455675 -3.2306433 0 174098 -3.2306433 -3.2306433 1.3213904e-06 1.2343259e-06 1.679475e-06 1.0503703e-06 -3.2306433 0 Loop time of 8.55949 on 1 procs for 750 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 = -3.23048204334 -3.23064330691 -3.23064330691 Force two-norm initial, final = 0.0300363 3.74753e-09 Force max component initial, final = 0.0281242 2.4189e-09 Final line search alpha, max atom move = 1 2.4189e-09 Iterations, force evaluations = 750 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8766 | 7.8766 | 7.8766 | 0.0 | 92.02 Neigh | 0.037348 | 0.037348 | 0.037348 | 0.0 | 0.44 Comm | 0.20733 | 0.20733 | 0.20733 | 0.0 | 2.42 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0017822 | 0.0017822 | 0.0017822 | 0.0 | 0.02 Other | | 0.4361 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174098 -3.2276919 -3.2276919 8.9263702 2.5112676 -1.916596 26.184439 -3.2276919 0 174100 -3.2277084 -3.2277084 0.58875042 2.4663612 3.3187018 -4.0188117 -3.2277084 0 174200 -3.2279696 -3.2279696 0.21297278 0.38146335 0.27965626 -0.022201264 -3.2279696 0 174300 -3.2279701 -3.2279701 0.00031481057 0.012745692 0.0090842515 -0.020885512 -3.2279701 0 174400 -3.2279702 -3.2279702 -0.019585247 -0.002501642 -0.0042103451 -0.052043754 -3.2279702 0 174500 -3.2279702 -3.2279702 -0.006908147 -0.018135725 0.001836577 -0.004425293 -3.2279702 0 174584 -3.2279702 -3.2279702 -0.00023944893 -0.00020905255 -0.00024493375 -0.0002643605 -3.2279702 0 Loop time of 5.51262 on 1 procs for 486 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 = -3.22769193027 -3.22797019263 -3.22797019263 Force two-norm initial, final = 0.0393726 1.21505e-06 Force max component initial, final = 0.0377094 3.80678e-07 Final line search alpha, max atom move = 1 3.80678e-07 Iterations, force evaluations = 486 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9545 | 4.9545 | 4.9545 | 0.0 | 89.88 Neigh | 0.05774 | 0.05774 | 0.05774 | 0.0 | 1.05 Comm | 0.11203 | 0.11203 | 0.11203 | 0.0 | 2.03 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.02 Other | | 0.387 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174584 -3.2247132 -3.2247132 10.01868 1.2014449 -0.99028204 29.844877 -3.2247132 0 174600 -3.2250139 -3.2250139 0.77778218 0.37683989 1.5018749 0.4546317 -3.2250139 0 174700 -3.2250641 -3.2250641 0.33876901 0.45027066 0.33691417 0.22912219 -3.2250641 0 174800 -3.2250645 -3.2250645 0.05832811 -0.018957992 0.031712315 0.16223001 -3.2250645 0 174900 -3.2250646 -3.2250646 -0.014839375 -0.020658446 -0.052120217 0.028260539 -3.2250646 0 175000 -3.2250646 -3.2250646 -0.0080807553 0.0012623965 -0.019570743 -0.0059339196 -3.2250646 0 175100 -3.2250646 -3.2250646 0.0014637758 -0.0013415808 0.0042277843 0.0015051239 -3.2250646 0 175200 -3.2250646 -3.2250646 -4.5055385e-06 2.0414414e-05 -2.5421618e-05 -8.5094115e-06 -3.2250646 0 175256 -3.2250646 -3.2250646 -1.0066569e-05 -1.7040097e-07 -2.1767936e-05 -8.2613692e-06 -3.2250646 0 Loop time of 7.57968 on 1 procs for 672 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22471321629 -3.22506463929 -3.22506463929 Force two-norm initial, final = 0.0446068 3.42388e-08 Force max component initial, final = 0.0430014 3.13804e-08 Final line search alpha, max atom move = 1 3.13804e-08 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7464 | 6.7464 | 6.7464 | 0.0 | 89.01 Neigh | 0.071508 | 0.071508 | 0.071508 | 0.0 | 0.94 Comm | 0.16504 | 0.16504 | 0.16504 | 0.0 | 2.18 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 0.02 Other | | 0.5948 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175256 -3.2218376 -3.2218376 10.15592 0.15235791 -0.34341502 30.658818 -3.2218376 0 175300 -3.2221874 -3.2221874 0.05892674 -0.1345388 0.2116486 0.099670421 -3.2221874 0 175400 -3.2222027 -3.2222027 -0.055234038 -0.027684461 -0.0058470356 -0.13217062 -3.2222027 0 175500 -3.2222028 -3.2222028 -0.005886176 -0.0025601913 -0.018141292 0.003042955 -3.2222028 0 175600 -3.2222028 -3.2222028 0.017948377 0.015808457 0.014851159 0.023185515 -3.2222028 0 175700 -3.2222028 -3.2222028 0.0010882215 0.00091600311 0.0013852146 0.00096344685 -3.2222028 0 175800 -3.2222028 -3.2222028 -0.00019256583 -2.513944e-05 -0.00015120021 -0.00040135783 -3.2222028 0 175900 -3.2222028 -3.2222028 2.0489248e-06 -6.2489046e-06 -4.0731767e-06 1.6468856e-05 -3.2222028 0 175962 -3.2222028 -3.2222028 1.701747e-09 -2.3346985e-09 6.8420541e-09 5.9788524e-10 -3.2222028 0 Loop time of 8.08665 on 1 procs for 706 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 = -3.22183757801 -3.2222028315 -3.2222028315 Force two-norm initial, final = 0.0457424 3.88767e-10 Force max component initial, final = 0.0441989 8.04852e-11 Final line search alpha, max atom move = 0.5 4.02426e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3929 | 7.3929 | 7.3929 | 0.0 | 91.42 Neigh | 0.019373 | 0.019373 | 0.019373 | 0.0 | 0.24 Comm | 0.11886 | 0.11886 | 0.11886 | 0.0 | 1.47 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0018446 | 0.0018446 | 0.0018446 | 0.0 | 0.02 Other | | 0.5534 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175962 -3.2192266 -3.2192266 9.618228 -0.55716573 0.054417236 29.357432 -3.2192266 0 176000 -3.2195472 -3.2195472 0.39393037 1.2253434 -0.59846984 0.55491753 -3.2195472 0 176100 -3.2195601 -3.2195601 -0.0077625869 0.0015813587 0.0073521759 -0.032221295 -3.2195601 0 176200 -3.2195602 -3.2195602 0.0071802307 0.010030772 0.011914822 -0.00040490241 -3.2195602 0 176300 -3.2195602 -3.2195602 0.00021876593 6.7457264e-05 3.2180087e-05 0.00055666045 -3.2195602 0 176400 -3.2195602 -3.2195602 4.1261288e-05 0.00020078266 -8.4687764e-05 7.6889668e-06 -3.2195602 0 176492 -3.2195602 -3.2195602 6.6399793e-06 2.26843e-05 1.5101145e-05 -1.7865507e-05 -3.2195602 0 Loop time of 6.05081 on 1 procs for 530 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21922655496 -3.21956019016 -3.21956019016 Force two-norm initial, final = 0.0437828 4.99333e-08 Force max component initial, final = 0.0423481 3.27451e-08 Final line search alpha, max atom move = 1 3.27451e-08 Iterations, force evaluations = 530 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4484 | 5.4484 | 5.4484 | 0.0 | 90.04 Neigh | 0.037358 | 0.037358 | 0.037358 | 0.0 | 0.62 Comm | 0.21529 | 0.21529 | 0.21529 | 0.0 | 3.56 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.017618 | 0.017618 | 0.017618 | 0.0 | 0.29 Other | | 0.332 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 176492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176492 -3.2169471 -3.2169471 8.6874545 -0.95972766 0.25412506 26.767966 -3.2169471 0 176500 -3.2171346 -3.2171346 -7.9871067 -9.5767353 -12.241594 -2.1429904 -3.2171346 0 176600 -3.2172252 -3.2172252 0.10127361 0.17963789 -0.26588567 0.39006861 -3.2172252 0 176700 -3.2172255 -3.2172255 -0.071431617 -0.13058882 0.01483099 -0.098537022 -3.2172255 0 176800 -3.2172256 -3.2172256 0.05362058 0.051908963 0.070266938 0.038685839 -3.2172256 0 176900 -3.2172256 -3.2172256 -0.00030222052 0.00020527578 -0.0011236114 1.167409e-05 -3.2172256 0 177000 -3.2172256 -3.2172256 -0.00026710546 -0.00018227065 -0.00042254963 -0.0001964961 -3.2172256 0 177100 -3.2172256 -3.2172256 -2.6412429e-05 2.2114837e-05 -5.6298192e-05 -4.5053933e-05 -3.2172256 0 177127 -3.2172256 -3.2172256 1.2587828e-05 9.5641158e-06 -1.3808428e-05 4.2007798e-05 -3.2172256 0 Loop time of 7.1387 on 1 procs for 635 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21694712109 -3.21722557619 -3.21722557619 Force two-norm initial, final = 0.0399211 6.64582e-08 Force max component initial, final = 0.038636 6.0632e-08 Final line search alpha, max atom move = 1 6.0632e-08 Iterations, force evaluations = 635 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3993 | 6.3993 | 6.3993 | 0.0 | 89.64 Neigh | 0.038213 | 0.038213 | 0.038213 | 0.0 | 0.54 Comm | 0.13047 | 0.13047 | 0.13047 | 0.0 | 1.83 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0014889 | 0.0014889 | 0.0014889 | 0.0 | 0.02 Other | | 0.569 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 177127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177127 -3.2150132 -3.2150132 7.5596114 -1.1183519 0.33734555 23.459841 -3.2150132 0 177200 -3.215225 -3.215225 0.10222381 0.74173867 -0.43413309 -0.00093415817 -3.215225 0 177300 -3.2152285 -3.2152285 0.091162558 0.29799746 -0.086693766 0.062183983 -3.2152285 0 177400 -3.2152294 -3.2152294 -0.081427918 -0.087544241 -0.23477796 0.078038444 -3.2152294 0 177500 -3.2152296 -3.2152296 -0.16280203 -0.24583559 -0.25421067 0.011640179 -3.2152296 0 177600 -3.2152297 -3.2152297 -0.00086492983 -0.0013805159 -0.00069714849 -0.00051712506 -3.2152297 0 177695 -3.2152297 -3.2152297 0.00031622898 -0.00051771729 0.0012618404 0.00020456383 -3.2152297 0 Loop time of 6.45447 on 1 procs for 568 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21501318591 -3.21522966526 -3.21522966526 Force two-norm initial, final = 0.0349952 2.01159e-06 Force max component initial, final = 0.0338804 1.82317e-06 Final line search alpha, max atom move = 1 1.82317e-06 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8562 | 5.8562 | 5.8562 | 0.0 | 90.73 Neigh | 0.022239 | 0.022239 | 0.022239 | 0.0 | 0.34 Comm | 0.14365 | 0.14365 | 0.14365 | 0.0 | 2.23 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.02 Other | | 0.4308 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 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 : 177695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177695 -3.2134121 -3.2134121 6.3724415 -1.1296894 0.34855979 19.898454 -3.2134121 0 177700 -3.213511 -3.213511 -8.9009929 -6.4211893 -5.429365 -14.852424 -3.213511 0 177800 -3.2135671 -3.2135671 0.0086862328 -0.44338144 0.39297081 0.076469327 -3.2135671 0 177900 -3.2135699 -3.2135699 0.01627367 0.23408345 -0.20923627 0.02397383 -3.2135699 0 178000 -3.2135702 -3.2135702 -0.0034789878 -0.059741261 0.063356019 -0.014051722 -3.2135702 0 178100 -3.2135703 -3.2135703 0.013939125 0.010692882 0.014082951 0.017041541 -3.2135703 0 178200 -3.2135703 -3.2135703 -6.2184472e-05 9.6735376e-06 -4.5197281e-05 -0.00015102967 -3.2135703 0 178251 -3.2135703 -3.2135703 2.5071576e-05 2.9035343e-05 -8.9224068e-05 0.00013540345 -3.2135703 0 Loop time of 6.2532 on 1 procs for 556 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 = -3.21341208419 -3.21357026373 -3.21357026373 Force two-norm initial, final = 0.0296902 3.70155e-07 Force max component initial, final = 0.0287521 1.95652e-07 Final line search alpha, max atom move = 0.5 9.78262e-08 Iterations, force evaluations = 556 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6375 | 5.6375 | 5.6375 | 0.0 | 90.15 Neigh | 0.0047398 | 0.0047398 | 0.0047398 | 0.0 | 0.08 Comm | 0.12967 | 0.12967 | 0.12967 | 0.0 | 2.07 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.02 Other | | 0.4797 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178251 -3.2121221 -3.2121221 5.2051751 -1.0242741 0.31556607 16.324233 -3.2121221 0 178300 -3.2122268 -3.2122268 -0.30834402 -0.21087056 -0.56509421 -0.1490673 -3.2122268 0 178400 -3.2122303 -3.2122303 0.018174311 0.032556528 0.058949275 -0.03698287 -3.2122303 0 178500 -3.2122303 -3.2122303 0.028730222 0.046426854 -0.011911508 0.05167532 -3.2122303 0 178600 -3.2122304 -3.2122304 -0.01725026 -0.02686686 -0.015065125 -0.0098187932 -3.2122304 0 178700 -3.2122304 -3.2122304 9.529621e-07 0.00030658663 3.814888e-05 -0.00034187662 -3.2122304 0 178800 -3.2122304 -3.2122304 2.2689948e-05 3.2418928e-05 2.2395476e-05 1.325544e-05 -3.2122304 0 178900 -3.2122304 -3.2122304 7.5521487e-07 2.5073062e-07 1.7673971e-07 1.8381743e-06 -3.2122304 0 178961 -3.2122304 -3.2122304 -1.3039512e-09 -1.5821958e-08 2.7806573e-09 9.1294472e-09 -3.2122304 0 Loop time of 7.99178 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 = -3.2121221439 -3.21223036554 -3.21223036554 Force two-norm initial, final = 0.0243609 1.32306e-09 Force max component initial, final = 0.0235984 2.86178e-10 Final line search alpha, max atom move = 0.5 1.43089e-10 Iterations, force evaluations = 710 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1786 | 7.1786 | 7.1786 | 0.0 | 89.82 Neigh | 0.039083 | 0.039083 | 0.039083 | 0.0 | 0.49 Comm | 0.22325 | 0.22325 | 0.22325 | 0.0 | 2.79 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.0016637 | 0.0016637 | 0.0016637 | 0.0 | 0.02 Other | | 0.5489 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 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 : 178961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178961 -3.2111197 -3.2111197 4.0797769 -0.85925195 0.27060893 12.827974 -3.2111197 0 179000 -3.2111853 -3.2111853 0.084680335 0.57858594 -0.17704514 -0.14749979 -3.2111853 0 179100 -3.2111878 -3.2111878 -0.069610565 -0.051425041 -0.053580192 -0.10382646 -3.2111878 0 179200 -3.2111878 -3.2111878 -0.0049732915 -0.006419204 -0.0063826345 -0.0021180361 -3.2111878 0 179300 -3.2111878 -3.2111878 -0.0012650967 -0.0060154847 -0.0054577212 0.0076779158 -3.2111878 0 179400 -3.2111878 -3.2111878 -0.00017232791 0.0011755856 -0.0010565993 -0.00063597004 -3.2111878 0 179500 -3.2111878 -3.2111878 1.0773098e-06 1.5218575e-06 2.1040562e-07 1.4996662e-06 -3.2111878 0 179595 -3.2111878 -3.2111878 -5.7375705e-08 -4.9859789e-08 -7.6073417e-08 -4.619391e-08 -3.2111878 0 Loop time of 7.18893 on 1 procs for 634 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 = -3.21111966932 -3.21118783241 -3.21118783241 Force two-norm initial, final = 0.0191471 1.55898e-10 Force max component initial, final = 0.0185514 1.10046e-10 Final line search alpha, max atom move = 1 1.10046e-10 Iterations, force evaluations = 634 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5246 | 6.5246 | 6.5246 | 0.0 | 90.76 Neigh | 0.022895 | 0.022895 | 0.022895 | 0.0 | 0.32 Comm | 0.11474 | 0.11474 | 0.11474 | 0.0 | 1.60 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.01782 | 0.01782 | 0.01782 | 0.0 | 0.25 Other | | 0.5086 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 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 : 179595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179595 -3.2103834 -3.2103834 3.0119916 -0.65049896 0.20575449 9.4807194 -3.2103834 0 179600 -3.2104072 -3.2104072 -3.6579477 -1.7937414 -1.2316814 -7.9484203 -3.2104072 0 179700 -3.2104213 -3.2104213 -0.020944184 -0.083976503 -0.0057874808 0.026931431 -3.2104213 0 179800 -3.2104214 -3.2104214 0.0026111096 -0.0012430228 -0.00088886659 0.0099652182 -3.2104214 0 179900 -3.2104214 -3.2104214 0.00024885185 0.00036229993 0.00017734364 0.00020691198 -3.2104214 0 179948 -3.2104214 -3.2104214 2.8636648e-07 3.7511449e-06 -4.8134816e-06 1.9214361e-06 -3.2104214 0 Loop time of 3.97513 on 1 procs for 353 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 = -3.21038341098 -3.21042135614 -3.21042135614 Force two-norm initial, final = 0.0141517 1.94652e-08 Force max component initial, final = 0.013715 6.96478e-09 Final line search alpha, max atom move = 0.5 3.48239e-09 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5531 | 3.5531 | 3.5531 | 0.0 | 89.38 Neigh | 0.019457 | 0.019457 | 0.019457 | 0.0 | 0.49 Comm | 0.10396 | 0.10396 | 0.10396 | 0.0 | 2.62 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.03 Other | | 0.2972 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179948 -3.2098963 -3.2098963 1.9886576 -0.44724553 0.13508416 6.2781342 -3.2098963 0 180000 -3.2099129 -3.2099129 0.035442731 -0.019487556 0.071630708 0.054185041 -3.2099129 0 180100 -3.2099133 -3.2099133 0.004649195 0.0059176269 0.00028982038 0.0077401378 -3.2099133 0 180200 -3.2099133 -3.2099133 0.0010637271 0.0037419909 -0.0016610518 0.0011102421 -3.2099133 0 180300 -3.2099133 -3.2099133 1.6424475e-05 7.1777648e-05 2.4178674e-05 -4.6682897e-05 -3.2099133 0 180308 -3.2099133 -3.2099133 3.9714406e-07 -1.3375632e-06 1.4685157e-07 2.3821438e-06 -3.2099133 0 Loop time of 3.97666 on 1 procs for 360 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 = -3.20989629312 -3.20991326505 -3.20991326505 Force two-norm initial, final = 0.00937279 9.88538e-09 Force max component initial, final = 0.00908423 3.44691e-09 Final line search alpha, max atom move = 0.5 1.72345e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6686 | 3.6686 | 3.6686 | 0.0 | 92.25 Neigh | 0.001559 | 0.001559 | 0.001559 | 0.0 | 0.04 Comm | 0.067896 | 0.067896 | 0.067896 | 0.0 | 1.71 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.02 Other | | 0.2377 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180308 -3.2096465 -3.2096465 1.0350738 -0.22802788 0.070458472 3.2627908 -3.2096465 0 180400 -3.2096511 -3.2096511 0.0017382865 0.044635901 -0.026004902 -0.013416139 -3.2096511 0 180500 -3.2096511 -3.2096511 0.00031528418 0.0030256493 -0.00079261509 -0.0012871817 -3.2096511 0 180600 -3.2096511 -3.2096511 2.4862322e-05 1.7754363e-05 -6.7796792e-06 6.3612281e-05 -3.2096511 0 180626 -3.2096511 -3.2096511 3.938828e-05 -5.7208514e-06 0.00011099962 1.2886072e-05 -3.2096511 0 Loop time of 3.52534 on 1 procs for 318 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20964646991 -3.20965107066 -3.20965107066 Force two-norm initial, final = 0.00486774 1.63413e-07 Force max component initial, final = 0.0047219 1.60651e-07 Final line search alpha, max atom move = 1 1.60651e-07 Iterations, force evaluations = 318 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2317 | 3.2317 | 3.2317 | 0.0 | 91.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098733 | 0.098733 | 0.098733 | 0.0 | 2.80 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.02 Other | | 0.1941 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180626 -3.2096282 -3.2096282 0.094772483 -0.010596101 0.008239328 0.28667422 -3.2096282 0 180700 -3.2096282 -3.2096282 0.017159234 0.012636995 0.0090178684 0.02982284 -3.2096282 0 180800 -3.2096282 -3.2096282 -0.0014038707 0.0022356348 0.0048886192 -0.011335866 -3.2096282 0 180900 -3.2096282 -3.2096282 -0.0010067304 -0.0018829692 -0.0018515851 0.00071436303 -3.2096282 0 180994 -3.2096282 -3.2096282 -7.3233812e-07 -1.9340035e-07 5.3752924e-05 -5.5756538e-05 -3.2096282 0 Loop time of 4.10483 on 1 procs for 368 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 = -3.20962819711 -3.20962823287 -3.20962823287 Force two-norm initial, final = 0.000426812 2.60815e-07 Force max component initial, final = 0.000414909 8.06976e-08 Final line search alpha, max atom move = 0.5 4.03488e-08 Iterations, force evaluations = 368 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7305 | 3.7305 | 3.7305 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10431 | 0.10431 | 0.10431 | 0.0 | 2.54 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.00 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.02 Other | | 0.269 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180994 -3.2098409 -3.2098409 -0.82441192 0.18729618 -0.061058351 -2.5994736 -3.2098409 0 181000 -3.2098429 -3.2098429 0.03038156 0.0023288298 -0.049081143 0.13789699 -3.2098429 0 181100 -3.2098439 -3.2098439 -0.053315671 -0.030922948 -0.022040771 -0.10698329 -3.2098439 0 181200 -3.209844 -3.209844 0.0066924044 0.00067805006 0.0042576134 0.01514155 -3.209844 0 181300 -3.209844 -3.209844 -0.0014715579 -0.0020168668 0.0079498544 -0.010347661 -3.209844 0 181400 -3.209844 -3.209844 -0.00064088338 -0.00033133606 -0.0017593746 0.00016806055 -3.209844 0 181500 -3.209844 -3.209844 0.00012587073 0.00020333813 -5.5940795e-05 0.00023021485 -3.209844 0 181600 -3.209844 -3.209844 7.0410312e-06 4.5458684e-06 1.0402326e-05 6.1748987e-06 -3.209844 0 181616 -3.209844 -3.209844 -5.9174977e-06 -1.2201866e-05 -1.0840786e-06 -4.4665481e-06 -3.209844 0 Loop time of 6.89121 on 1 procs for 622 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 = -3.20984094163 -3.20984399449 -3.20984399449 Force two-norm initial, final = 0.00388012 2.21963e-08 Force max component initial, final = 0.0037623 1.76589e-08 Final line search alpha, max atom move = 1 1.76589e-08 Iterations, force evaluations = 622 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2099 | 6.2099 | 6.2099 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20272 | 0.20272 | 0.20272 | 0.0 | 2.94 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0014648 | 0.0014648 | 0.0014648 | 0.0 | 0.02 Other | | 0.4768 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 181616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181616 -3.2102904 -3.2102904 -1.7256602 0.36678041 -0.11567233 -5.4280886 -3.2102904 0 181700 -3.210304 -3.210304 0.065642506 0.14669042 0.015288368 0.034948726 -3.210304 0 181800 -3.210304 -3.210304 0.00056974371 0.00019952828 -0.0035330444 0.0050427473 -3.210304 0 181900 -3.210304 -3.210304 2.4023514e-05 -1.0060118e-05 6.7663706e-05 1.4466954e-05 -3.210304 0 181977 -3.210304 -3.210304 -6.439527e-06 -7.462465e-06 -3.9129671e-06 -7.9431488e-06 -3.210304 0 Loop time of 4.01341 on 1 procs for 361 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 = -3.21029044191 -3.21030397989 -3.21030397989 Force two-norm initial, final = 0.0080997 1.83439e-08 Force max component initial, final = 0.00785569 1.14955e-08 Final line search alpha, max atom move = 1 1.14955e-08 Iterations, force evaluations = 361 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6111 | 3.6111 | 3.6111 | 0.0 | 89.98 Neigh | 0.0015621 | 0.0015621 | 0.0015621 | 0.0 | 0.04 Comm | 0.051498 | 0.051498 | 0.051498 | 0.0 | 1.28 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.02 Other | | 0.3483 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181977 -3.2109879 -3.2109879 -2.632857 0.53205993 -0.1907626 -8.2398684 -3.2109879 0 182000 -3.2110169 -3.2110169 0.10009742 -0.22959519 0.041522189 0.48836525 -3.2110169 0 182100 -3.2110195 -3.2110195 -0.024684688 -0.037469116 -0.055462794 0.018877846 -3.2110195 0 182200 -3.2110195 -3.2110195 -0.04308945 -0.034820949 -0.084350072 -0.010097328 -3.2110195 0 182300 -3.2110195 -3.2110195 -0.0057014122 -0.0040115568 -0.010035257 -0.0030574225 -3.2110195 0 182400 -3.2110195 -3.2110195 4.6645567e-05 2.125876e-05 0.00010168576 1.6992182e-05 -3.2110195 0 182492 -3.2110195 -3.2110195 8.4064751e-07 1.8709027e-06 5.7974756e-07 7.1292246e-08 -3.2110195 0 Loop time of 5.73914 on 1 procs for 515 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21098785174 -3.21101952623 -3.21101952623 Force two-norm initial, final = 0.0122936 3.50801e-09 Force max component initial, final = 0.0119232 2.7066e-09 Final line search alpha, max atom move = 1 2.7066e-09 Iterations, force evaluations = 515 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2202 | 5.2202 | 5.2202 | 0.0 | 90.96 Neigh | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.03 Comm | 0.14083 | 0.14083 | 0.14083 | 0.0 | 2.45 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.02 Other | | 0.3751 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182492 -3.2119498 -3.2119498 -3.5329966 0.67828623 -0.24969435 -11.027582 -3.2119498 0 182500 -3.2119892 -3.2119892 -2.444786 1.5712742 -0.39999597 -8.5056364 -3.2119892 0 182600 -3.2120073 -3.2120073 -0.35923008 -0.44039285 0.0645515 -0.70184887 -3.2120073 0 182700 -3.2120074 -3.2120074 0.0067553447 -0.037886765 0.071955462 -0.013802663 -3.2120074 0 182800 -3.2120074 -3.2120074 0.0015621356 -0.0059510876 0.0076221519 0.0030153425 -3.2120074 0 182900 -3.2120074 -3.2120074 5.6699654e-05 0.00024783232 0.00030251971 -0.00038025306 -3.2120074 0 183000 -3.2120074 -3.2120074 5.0727093e-05 3.5376383e-05 3.7430465e-05 7.9374431e-05 -3.2120074 0 183100 -3.2120074 -3.2120074 -2.0533993e-05 -8.940161e-05 -3.7505048e-05 6.5304679e-05 -3.2120074 0 183150 -3.2120074 -3.2120074 -2.8807386e-05 -4.180236e-05 -2.8579082e-05 -1.6040715e-05 -3.2120074 0 Loop time of 7.33922 on 1 procs for 658 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 = -3.21194975471 -3.21200741021 -3.21200741021 Force two-norm initial, final = 0.0164514 7.96733e-08 Force max component initial, final = 0.0159535 6.04562e-08 Final line search alpha, max atom move = 1 6.04562e-08 Iterations, force evaluations = 658 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4811 | 6.4811 | 6.4811 | 0.0 | 88.31 Neigh | 0.021897 | 0.021897 | 0.021897 | 0.0 | 0.30 Comm | 0.2126 | 0.2126 | 0.2126 | 0.0 | 2.90 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.034058 | 0.034058 | 0.034058 | 0.0 | 0.46 Other | | 0.5893 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183150 -3.2131964 -3.2131964 -4.4395205 0.78591873 -0.2912224 -13.813258 -3.2131964 0 183200 -3.2132837 -3.2132837 -0.18358328 -0.46703199 -0.46229423 0.37857637 -3.2132837 0 183300 -3.2132878 -3.2132878 -0.47227933 -0.47851561 -0.69367986 -0.24464252 -3.2132878 0 183400 -3.2132881 -3.2132881 -0.032556611 0.00062380333 -0.021122023 -0.077171615 -3.2132881 0 183500 -3.2132882 -3.2132882 0.0030276926 0.035770273 0.0057183593 -0.032405554 -3.2132882 0 183600 -3.2132882 -3.2132882 -0.011597652 -0.0099349776 -0.0073520666 -0.017505913 -3.2132882 0 183700 -3.2132882 -3.2132882 -0.00033473947 -0.0022817988 -0.0011680474 0.0024456278 -3.2132882 0 183797 -3.2132882 -3.2132882 1.8584879e-06 5.866183e-06 8.1320217e-06 -8.4227411e-06 -3.2132882 0 Loop time of 7.15172 on 1 procs for 647 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 = -3.21319639318 -3.21328818116 -3.21328818116 Force two-norm initial, final = 0.0206034 2.5e-08 Force max component initial, final = 0.0199776 1.21813e-08 Final line search alpha, max atom move = 1 1.21813e-08 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5329 | 6.5329 | 6.5329 | 0.0 | 91.35 Neigh | 0.001581 | 0.001581 | 0.001581 | 0.0 | 0.02 Comm | 0.082249 | 0.082249 | 0.082249 | 0.0 | 1.15 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 0.02 Other | | 0.5333 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183797 -3.21475 -3.21475 -5.3479246 0.84909959 -0.32280119 -16.570072 -3.21475 0 183800 -3.2147649 -3.2147649 4.2987486 -5.3844123 -1.157335 19.437993 -3.2147649 0 183900 -3.2148816 -3.2148816 -0.17801739 -0.040781473 -0.77446675 0.28119605 -3.2148816 0 184000 -3.2148838 -3.2148838 0.18352572 0.26289582 0.13138237 0.15629897 -3.2148838 0 184100 -3.2148839 -3.2148839 -0.025803375 0.017921362 -0.023930138 -0.07140135 -3.2148839 0 184200 -3.2148839 -3.2148839 -0.019353877 -0.029702408 -0.023310016 -0.005049207 -3.2148839 0 184300 -3.2148839 -3.2148839 -0.00073569137 -0.0026107138 -0.0015054065 0.0019090462 -3.2148839 0 184400 -3.2148839 -3.2148839 0.00068211215 7.9152745e-05 0.00048230367 0.0014848801 -3.2148839 0 184500 -3.2148839 -3.2148839 -3.9011739e-07 -3.7434698e-06 -1.1772136e-06 3.7503312e-06 -3.2148839 0 184503 -3.2148839 -3.2148839 -1.471709e-09 5.4176688e-08 -8.4699547e-08 2.6107732e-08 -3.2148839 0 Loop time of 7.87306 on 1 procs for 706 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 = -3.21475003237 -3.2148839309 -3.2148839309 Force two-norm initial, final = 0.024711 4.85517e-09 Force max component initial, final = 0.0239557 1.05996e-09 Final line search alpha, max atom move = 0.5 5.29978e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1987 | 7.1987 | 7.1987 | 0.0 | 91.43 Neigh | 0.023539 | 0.023539 | 0.023539 | 0.0 | 0.30 Comm | 0.15076 | 0.15076 | 0.15076 | 0.0 | 1.91 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0015833 | 0.0015833 | 0.0015833 | 0.0 | 0.02 Other | | 0.4982 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184503 -3.2166305 -3.2166305 -6.2443368 0.82959974 -0.32546656 -19.237144 -3.2166305 0 184600 -3.2168034 -3.2168034 0.5986727 0.35022955 -0.39278053 1.8385691 -3.2168034 0 184700 -3.2168108 -3.2168108 0.22055592 0.0084288831 0.16028064 0.49295824 -3.2168108 0 184800 -3.2168123 -3.2168123 0.31426316 0.28556369 0.3445567 0.31266911 -3.2168123 0 184900 -3.2168133 -3.2168133 -0.024083726 -0.014110862 -0.02481724 -0.033323077 -3.2168133 0 185000 -3.2168133 -3.2168133 0.0018244972 -0.01020386 0.0091487133 0.0065286386 -3.2168133 0 185100 -3.2168133 -3.2168133 3.9643593e-06 5.9333895e-06 1.2810796e-06 4.6786089e-06 -3.2168133 0 185200 -3.2168133 -3.2168133 1.4901281e-06 -3.93389e-06 7.2818311e-07 7.6760911e-06 -3.2168133 0 185209 -3.2168133 -3.2168133 -1.8644191e-09 1.4676987e-07 2.3286342e-07 -3.8522655e-07 -3.2168133 0 Loop time of 7.82882 on 1 procs for 706 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 = -3.21663049387 -3.21681326816 -3.21681326816 Force two-norm initial, final = 0.0286824 1.70893e-09 Force max component initial, final = 0.0277991 5.56678e-10 Final line search alpha, max atom move = 0.5 2.78339e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1597 | 7.1597 | 7.1597 | 0.0 | 91.45 Neigh | 0.053425 | 0.053425 | 0.053425 | 0.0 | 0.68 Comm | 0.13459 | 0.13459 | 0.13459 | 0.0 | 1.72 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.001524 | 0.001524 | 0.001524 | 0.0 | 0.02 Other | | 0.4794 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 185209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185209 -3.2188471 -3.2188471 -7.0821802 0.70111619 -0.27571527 -21.671942 -3.2188471 0 185300 -3.2190722 -3.2190722 -0.48452403 -1.5206938 0.19816604 -0.13104427 -3.2190722 0 185400 -3.2190805 -3.2190805 -0.00056048165 0.28121164 -0.41116743 0.12827435 -3.2190805 0 185500 -3.2190816 -3.2190816 -0.027298474 -0.12889153 0.14965675 -0.10266064 -3.2190816 0 185600 -3.219082 -3.219082 0.016226016 0.0028374044 0.02726729 0.018573353 -3.219082 0 185700 -3.219082 -3.219082 -0.013783205 -0.029942594 0.0079763979 -0.019383419 -3.219082 0 185800 -3.219082 -3.219082 0.00021354347 -0.00057175799 0.00027904693 0.00093334147 -3.219082 0 185900 -3.219082 -3.219082 2.6463616e-07 3.0045379e-05 6.0421205e-05 -8.9672676e-05 -3.219082 0 185916 -3.219082 -3.219082 -7.9407301e-08 -1.104699e-06 3.0444388e-07 5.6203326e-07 -3.219082 0 Loop time of 7.84515 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 = -3.21884710371 -3.21908202573 -3.21908202573 Force two-norm initial, final = 0.0323078 2.92315e-08 Force max component initial, final = 0.0313017 6.01443e-09 Final line search alpha, max atom move = 0.5 3.00722e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1304 | 7.1304 | 7.1304 | 0.0 | 90.89 Neigh | 0.036051 | 0.036051 | 0.036051 | 0.0 | 0.46 Comm | 0.16069 | 0.16069 | 0.16069 | 0.0 | 2.05 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.02 Other | | 0.5161 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185916 -3.2213841 -3.2213841 -7.7988154 0.4165351 -0.14014895 -23.672832 -3.2213841 0 186000 -3.2216598 -3.2216598 0.089451019 0.30779659 -0.10497546 0.06553192 -3.2216598 0 186100 -3.2216671 -3.2216671 0.041398254 0.031785841 0.097115805 -0.0047068845 -3.2216671 0 186200 -3.2216673 -3.2216673 0.029151971 -0.0037530117 0.017748678 0.073460248 -3.2216673 0 186300 -3.2216673 -3.2216673 0.0019191445 0.0021957778 0.0019783706 0.0015832852 -3.2216673 0 186400 -3.2216673 -3.2216673 -0.00024283504 -0.0012501057 0.00018272268 0.00033887791 -3.2216673 0 186500 -3.2216673 -3.2216673 -0.0015892916 -0.0012611987 -0.0016472282 -0.0018594479 -3.2216673 0 186600 -3.2216673 -3.2216673 0.00012094786 -0.00028631384 0.00051206856 0.00013708886 -3.2216673 0 186620 -3.2216673 -3.2216673 2.68133e-05 0.00010504571 -0.00027233572 0.00024772991 -3.2216673 0 Loop time of 7.81518 on 1 procs for 704 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 = -3.22138405967 -3.22166727583 -3.22166727583 Force two-norm initial, final = 0.0352888 5.70132e-07 Force max component initial, final = 0.0341724 3.92919e-07 Final line search alpha, max atom move = 1 3.92919e-07 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1155 | 7.1155 | 7.1155 | 0.0 | 91.05 Neigh | 0.0046084 | 0.0046084 | 0.0046084 | 0.0 | 0.06 Comm | 0.13523 | 0.13523 | 0.13523 | 0.0 | 1.73 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0017166 | 0.0017166 | 0.0017166 | 0.0 | 0.02 Other | | 0.5579 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186620 -3.2241788 -3.2241788 -8.2918057 -0.082251281 0.11979748 -24.912963 -3.2241788 0 186700 -3.2244899 -3.2244899 -0.77767118 -0.69859494 -0.70293782 -0.93148079 -3.2244899 0 186800 -3.2244931 -3.2244931 -0.098305863 -0.0047484116 -0.090089351 -0.20007983 -3.2244931 0 186900 -3.2244938 -3.2244938 0.092893678 0.065821522 0.06230263 0.15055688 -3.2244938 0 187000 -3.224494 -3.224494 0.049415329 0.063764917 0.071474496 0.013006573 -3.224494 0 187100 -3.224494 -3.224494 0.013852478 0.021698829 0.00085693171 0.019001672 -3.224494 0 187200 -3.224494 -3.224494 2.5790284e-05 -2.8440663e-05 -1.8681918e-05 0.00012449343 -3.224494 0 187300 -3.224494 -3.224494 -1.1595333e-06 -2.1821648e-06 -3.273555e-07 -9.6907952e-07 -3.224494 0 187326 -3.224494 -3.224494 -1.3563607e-09 3.3561086e-09 -4.7796917e-09 -2.6454989e-09 -3.224494 0 Loop time of 7.93375 on 1 procs for 706 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22417881666 -3.22449403559 -3.22449403559 Force two-norm initial, final = 0.0371449 7.75652e-10 Force max component initial, final = 0.0359412 1.75752e-10 Final line search alpha, max atom move = 0.5 8.78762e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.077 | 7.077 | 7.077 | 0.0 | 89.20 Neigh | 0.041006 | 0.041006 | 0.041006 | 0.0 | 0.52 Comm | 0.24068 | 0.24068 | 0.24068 | 0.0 | 3.03 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.018606 | 0.018606 | 0.018606 | 0.0 | 0.23 Other | | 0.5562 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 187326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187326 -3.2270922 -3.2270922 -8.3457454 -0.83603572 0.60233713 -24.803538 -3.2270922 0 187400 -3.2273897 -3.2273897 0.03508523 1.2131755 -1.2578705 0.14995075 -3.2273897 0 187500 -3.2274012 -3.2274012 -0.58641836 -0.62751652 -1.0313033 -0.10043524 -3.2274012 0 187600 -3.2274038 -3.2274038 -0.033147625 0.078532091 0.19154964 -0.36952461 -3.2274038 0 187700 -3.2274052 -3.2274052 0.075571636 0.10264505 0.17677609 -0.052706233 -3.2274052 0 187800 -3.2274053 -3.2274053 0.00070394734 -0.0029071889 0.0012520162 0.0037670147 -3.2274053 0 187900 -3.2274053 -3.2274053 -0.003429976 -0.0014648725 -0.0016333231 -0.0071917323 -3.2274053 0 188000 -3.2274053 -3.2274053 -0.0003022802 -0.00019506795 -0.00033069955 -0.0003810731 -3.2274053 0 188032 -3.2274053 -3.2274053 -3.8654775e-08 -5.2999757e-07 2.3822852e-07 1.7580472e-07 -3.2274053 0 Loop time of 7.83063 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 = -3.22709219145 -3.22740531709 -3.22740531709 Force two-norm initial, final = 0.0370301 8.80849e-08 Force max component initial, final = 0.0357618 2.55602e-08 Final line search alpha, max atom move = 0.5 1.27801e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9891 | 6.9891 | 6.9891 | 0.0 | 89.25 Neigh | 0.040332 | 0.040332 | 0.040332 | 0.0 | 0.52 Comm | 0.17166 | 0.17166 | 0.17166 | 0.0 | 2.19 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.018349 | 0.018349 | 0.018349 | 0.0 | 0.23 Other | | 0.6109 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 188032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188032 -3.2298806 -3.2298806 -7.7656309 -1.8626892 1.3401995 -22.774403 -3.2298806 0 188100 -3.2301268 -3.2301268 0.138355 0.42753262 1.3338976 -1.3463652 -3.2301268 0 188200 -3.2301413 -3.2301413 0.21974955 -0.46401258 0.21119676 0.91206448 -3.2301413 0 188300 -3.2301431 -3.2301431 -0.029595401 0.010533356 -0.19869127 0.09937171 -3.2301431 0 188400 -3.2301433 -3.2301433 -0.10502179 -0.10195742 -0.081099031 -0.13200892 -3.2301433 0 188500 -3.2301433 -3.2301433 0.00038117515 0.0014959743 -0.0036263777 0.0032739289 -3.2301433 0 188600 -3.2301433 -3.2301433 -5.0192753e-05 -0.00015505545 -0.00063873201 0.0006432092 -3.2301433 0 188700 -3.2301433 -3.2301433 -8.1648092e-05 -0.00015797778 -0.00012860838 4.1641883e-05 -3.2301433 0 188800 -3.2301433 -3.2301433 -7.6256846e-06 1.5628824e-05 -3.6417559e-05 -2.0883188e-06 -3.2301433 0 188900 -3.2301433 -3.2301433 -9.7403234e-07 -4.3936575e-07 -1.4827448e-06 -9.9998645e-07 -3.2301433 0 188949 -3.2301433 -3.2301433 4.7541656e-08 1.6929191e-08 6.9222345e-08 5.6473433e-08 -3.2301433 0 Loop time of 10.2386 on 1 procs for 917 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 = -3.22988063424 -3.23014334598 -3.23014334598 Force two-norm initial, final = 0.0341533 1.60642e-10 Force max component initial, final = 0.0328175 9.96982e-11 Final line search alpha, max atom move = 1 9.96982e-11 Iterations, force evaluations = 917 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0824 | 9.0824 | 9.0824 | 0.0 | 88.71 Neigh | 0.0062628 | 0.0062628 | 0.0062628 | 0.0 | 0.06 Comm | 0.33888 | 0.33888 | 0.33888 | 0.0 | 3.31 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.018318 | 0.018318 | 0.018318 | 0.0 | 0.18 Other | | 0.7925 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188949 -3.2322048 -3.2322048 -6.3612997 -3.0904815 2.3542157 -18.347633 -3.2322048 0 189000 -3.232356 -3.232356 1.378215 -0.34855297 1.6312319 2.8519661 -3.232356 0 189100 -3.2323696 -3.2323696 -0.62861232 -1.0544234 -0.70503719 -0.12637636 -3.2323696 0 189200 -3.2323722 -3.2323722 -0.31313364 -0.38820368 -0.1809597 -0.37023754 -3.2323722 0 189300 -3.2323727 -3.2323727 -0.038183178 -0.051147591 -0.024372406 -0.039029537 -3.2323727 0 189400 -3.2323728 -3.2323728 0.0022458238 0.0065180449 -0.0040429855 0.0042624121 -3.2323728 0 189500 -3.2323728 -3.2323728 0.0089489909 0.0087659046 0.0078251468 0.010255921 -3.2323728 0 189600 -3.2323728 -3.2323728 0.00069441474 0.0010256746 -0.00021415542 0.0012717251 -3.2323728 0 189656 -3.2323728 -3.2323728 -9.8212372e-07 3.7952255e-06 -5.539505e-06 -1.2020916e-06 -3.2323728 0 Loop time of 7.84248 on 1 procs for 707 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 = -3.23220475356 -3.23237283727 -3.23237283727 Force two-norm initial, final = 0.0279666 7.0829e-08 Force max component initial, final = 0.0264255 1.55233e-08 Final line search alpha, max atom move = 0.5 7.76165e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1393 | 7.1393 | 7.1393 | 0.0 | 91.03 Neigh | 0.021631 | 0.021631 | 0.021631 | 0.0 | 0.28 Comm | 0.15603 | 0.15603 | 0.15603 | 0.0 | 1.99 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 0.02 Other | | 0.5236 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 189656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189656 -3.2337111 -3.2337111 -4.1137878 -4.3036611 3.5619957 -11.599698 -3.2337111 0 189700 -3.2337708 -3.2337708 -0.29670317 -0.55199436 0.37201355 -0.71012872 -3.2337708 0 189800 -3.2337759 -3.2337759 -0.18852144 -0.42851551 -0.15420679 0.017157989 -3.2337759 0 189900 -3.2337768 -3.2337768 -0.10361815 -0.011551983 -0.27342293 -0.025879536 -3.2337768 0 190000 -3.233777 -3.233777 -0.0317692 0.027913431 -0.040094014 -0.083127015 -3.233777 0 190100 -3.233777 -3.233777 0.015763494 0.027762011 0.013028498 0.0064999714 -3.233777 0 190200 -3.233777 -3.233777 4.722653e-05 0.00012977557 -0.0005004803 0.00051238433 -3.233777 0 190300 -3.233777 -3.233777 -2.8668912e-05 -1.8292362e-05 -2.9918119e-05 -3.7796256e-05 -3.233777 0 190360 -3.233777 -3.233777 -2.4072903e-06 -6.2373907e-06 2.3252064e-06 -3.3096864e-06 -3.233777 0 Loop time of 7.82183 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 = -3.23371112969 -3.23377697689 -3.23377697689 Force two-norm initial, final = 0.0191062 1.22198e-08 Force max component initial, final = 0.0167004 8.97878e-09 Final line search alpha, max atom move = 0.5 4.48939e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0842 | 7.0842 | 7.0842 | 0.0 | 90.57 Neigh | 0.004637 | 0.004637 | 0.004637 | 0.0 | 0.06 Comm | 0.11806 | 0.11806 | 0.11806 | 0.0 | 1.51 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.034038 | 0.034038 | 0.034038 | 0.0 | 0.44 Other | | 0.5806 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190360 -3.2341912 -3.2341912 -1.3319405 -5.2254356 4.7088806 -3.4792664 -3.2341912 0 190400 -3.2341979 -3.2341979 0.10025373 0.32231562 0.27127507 -0.29282951 -3.2341979 0 190500 -3.2341981 -3.2341981 -0.010403058 -0.013143391 -0.012079537 -0.0059862459 -3.2341981 0 190600 -3.2341981 -3.2341981 -0.00086493657 -0.0046807677 -0.0068616532 0.0089476112 -3.2341981 0 190700 -3.2341981 -3.2341981 0.00063898777 0.00019203348 0.00037188691 0.0013530429 -3.2341981 0 190712 -3.2341981 -3.2341981 2.7804702e-06 -1.0140275e-05 -1.1184099e-05 2.9665784e-05 -3.2341981 0 Loop time of 3.89411 on 1 procs for 352 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 = -3.23419116549 -3.23419812944 -3.23419812944 Force two-norm initial, final = 0.0113827 1.57343e-07 Force max component initial, final = 0.0075215 4.27016e-08 Final line search alpha, max atom move = 0.5 2.13508e-08 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5736 | 3.5736 | 3.5736 | 0.0 | 91.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034115 | 0.034115 | 0.034115 | 0.0 | 0.88 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.02 Other | | 0.2855 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190712 -3.2337078 -3.2337078 1.3577302 -5.6360613 5.4960339 4.2132181 -3.2337078 0 190800 -3.2337175 -3.2337175 0.039058369 -0.043786546 0.079508876 0.081452776 -3.2337175 0 190900 -3.2337176 -3.2337176 0.0037194526 0.012403903 0.0034476766 -0.0046932214 -3.2337176 0 191000 -3.2337176 -3.2337176 8.3264e-07 -0.0044008746 -0.0061034728 0.010506845 -3.2337176 0 191100 -3.2337176 -3.2337176 0.0011327917 0.001108414 0.0011214155 0.0011685455 -3.2337176 0 191200 -3.2337176 -3.2337176 0.001328834 0.0015057383 0.0014381913 0.0010425725 -3.2337176 0 191300 -3.2337176 -3.2337176 6.1246123e-05 7.8485112e-05 7.9470232e-05 2.5783025e-05 -3.2337176 0 191378 -3.2337176 -3.2337176 1.9297617e-06 3.596009e-06 3.7024158e-06 -1.5091396e-06 -3.2337176 0 Loop time of 7.43506 on 1 procs for 666 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23370779092 -3.23371762962 -3.23371762962 Force two-norm initial, final = 0.0129639 9.5849e-09 Force max component initial, final = 0.00811199 5.32823e-09 Final line search alpha, max atom move = 1 5.32823e-09 Iterations, force evaluations = 666 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7974 | 6.7974 | 6.7974 | 0.0 | 91.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15826 | 0.15826 | 0.15826 | 0.0 | 2.13 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 0.02 Other | | 0.4777 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191378 -3.2324087 -3.2324087 3.9689024 0.76130925 -0.062536521 11.207934 -3.2324087 0 191400 -3.2324589 -3.2324589 -0.022352891 0.01787934 -0.042703108 -0.042234904 -3.2324589 0 191500 -3.2324637 -3.2324637 -0.14174191 -0.22436513 -0.0022886706 -0.19857194 -3.2324637 0 191600 -3.2324638 -3.2324638 0.010290194 0.012040087 -0.0090585808 0.027889076 -3.2324638 0 191700 -3.2324638 -3.2324638 -0.0010400601 0.004553437 -0.0040155153 -0.003658102 -3.2324638 0 191800 -3.2324638 -3.2324638 -0.0033595607 0.0024414798 -0.0075933439 -0.0049268179 -3.2324638 0 191900 -3.2324638 -3.2324638 -9.3122277e-06 -1.4418466e-05 9.1974905e-06 -2.2715707e-05 -3.2324638 0 192000 -3.2324638 -3.2324638 -9.1158942e-08 -1.183607e-07 -1.542391e-07 -8.7702668e-10 -3.2324638 0 192083 -3.2324638 -3.2324638 -1.2107121e-10 -1.0395537e-08 6.5390149e-09 3.4933089e-09 -3.2324638 0 Loop time of 7.87205 on 1 procs for 705 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 = -3.23240872509 -3.23246383043 -3.23246383043 Force two-norm initial, final = 0.0167857 1.96899e-11 Force max component initial, final = 0.0161327 1.49666e-11 Final line search alpha, max atom move = 0.5 7.48332e-12 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9867 | 6.9867 | 6.9867 | 0.0 | 88.75 Neigh | 0.053311 | 0.053311 | 0.053311 | 0.0 | 0.68 Comm | 0.26414 | 0.26414 | 0.26414 | 0.0 | 3.36 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.018113 | 0.018113 | 0.018113 | 0.0 | 0.23 Other | | 0.5495 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192083 -3.2310862 -3.2310862 4.0492347 -4.9717956 5.1315119 11.987988 -3.2310862 0 192100 -3.2311414 -3.2311414 0.018939792 -0.34525044 -0.087319966 0.48938978 -3.2311414 0 192200 -3.23115 -3.23115 -0.02856135 -0.0057834747 -0.0091221491 -0.070778427 -3.23115 0 192300 -3.2311501 -3.2311501 0.00014209682 -0.008088555 -0.0063573508 0.014872196 -3.2311501 0 192400 -3.2311501 -3.2311501 0.0018392908 0.0038751552 0.0032612751 -0.0016185578 -3.2311501 0 192500 -3.2311501 -3.2311501 0.00011315284 0.00016874668 0.00028213887 -0.00011142704 -3.2311501 0 192600 -3.2311501 -3.2311501 -6.3240552e-05 -0.00012632781 -6.0161214e-05 -3.232636e-06 -3.2311501 0 192669 -3.2311501 -3.2311501 -2.8110137e-05 -6.9556823e-06 -6.0387779e-05 -1.6986948e-05 -3.2311501 0 Loop time of 6.52205 on 1 procs for 586 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 = -3.23108620419 -3.23115006216 -3.23115006216 Force two-norm initial, final = 0.0206575 9.24944e-08 Force max component initial, final = 0.017259 8.69462e-08 Final line search alpha, max atom move = 1 8.69462e-08 Iterations, force evaluations = 586 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8245 | 5.8245 | 5.8245 | 0.0 | 89.30 Neigh | 0.020873 | 0.020873 | 0.020873 | 0.0 | 0.32 Comm | 0.16128 | 0.16128 | 0.16128 | 0.0 | 2.47 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.02 Other | | 0.5138 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 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 : 192669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192669 -3.229505 -3.229505 4.9539942 -4.4681076 4.8273696 14.502721 -3.229505 0 192700 -3.22959 -3.22959 -0.37998623 -0.28759743 -0.37100703 -0.48135424 -3.22959 0 192800 -3.2295953 -3.2295953 0.085705468 0.028379474 0.22599028 0.0027466493 -3.2295953 0 192900 -3.2295956 -3.2295956 0.025320061 -0.016052137 0.032365505 0.059646815 -3.2295956 0 193000 -3.2295957 -3.2295957 0.0044950754 0.019060015 -0.0039639608 -0.0016108278 -3.2295957 0 193100 -3.2295957 -3.2295957 0.00051223437 0.0016590253 0.0010145949 -0.0011369172 -3.2295957 0 193200 -3.2295957 -3.2295957 -0.00032015225 0.00058388869 0.00023611626 -0.0017804617 -3.2295957 0 193300 -3.2295957 -3.2295957 -0.00010198139 -7.41124e-05 -4.6129e-05 -0.00018570276 -3.2295957 0 193400 -3.2295957 -3.2295957 4.3305116e-05 -3.8864379e-06 9.7558311e-05 3.6243473e-05 -3.2295957 0 193500 -3.2295957 -3.2295957 1.4042288e-05 -1.7171258e-05 4.1119326e-05 1.8178794e-05 -3.2295957 0 193600 -3.2295957 -3.2295957 1.7995181e-06 -1.4073245e-06 5.5448515e-06 1.2610272e-06 -3.2295957 0 193601 -3.2295957 -3.2295957 -3.9205051e-06 -6.6184165e-06 -8.8539285e-07 -4.2577059e-06 -3.2295957 0 Loop time of 10.3685 on 1 procs for 932 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 = -3.22950497026 -3.22959566673 -3.22959566673 Force two-norm initial, final = 0.023645 1.14765e-08 Force max component initial, final = 0.020884 9.53473e-09 Final line search alpha, max atom move = 1 9.53473e-09 Iterations, force evaluations = 932 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4862 | 9.4862 | 9.4862 | 0.0 | 91.49 Neigh | 0.022739 | 0.022739 | 0.022739 | 0.0 | 0.22 Comm | 0.26805 | 0.26805 | 0.26805 | 0.0 | 2.59 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0021169 | 0.0021169 | 0.0021169 | 0.0 | 0.02 Other | | 0.589 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 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 : 193601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193601 -3.2279496 -3.2279496 5.066438 -3.7789972 4.2321321 14.746179 -3.2279496 0 193700 -3.2280422 -3.2280422 -0.062595753 0.13052079 0.071207649 -0.3895157 -3.2280422 0 193800 -3.2280423 -3.2280423 -0.026338302 -0.018162233 -0.022554514 -0.038298159 -3.2280423 0 193900 -3.2280423 -3.2280423 -0.0059210271 -0.0053493025 -0.0035860095 -0.0088277693 -3.2280423 0 193957 -3.2280423 -3.2280423 -2.1293306e-06 -6.1620546e-05 0.00011163278 -5.6400223e-05 -3.2280423 0 Loop time of 3.97468 on 1 procs for 356 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 = -3.22794963177 -3.22804227113 -3.22804227113 Force two-norm initial, final = 0.0234895 2.77371e-07 Force max component initial, final = 0.0212402 1.60828e-07 Final line search alpha, max atom move = 0.5 8.04141e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6695 | 3.6695 | 3.6695 | 0.0 | 92.32 Neigh | 0.019723 | 0.019723 | 0.019723 | 0.0 | 0.50 Comm | 0.067968 | 0.067968 | 0.067968 | 0.0 | 1.71 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.02 Other | | 0.2165 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193957 -3.226572 -3.226572 4.6198568 -3.035203 3.478574 13.4162 -3.226572 0 194000 -3.2266459 -3.2266459 0.15402253 0.82637324 0.70645935 -1.070765 -3.2266459 0 194100 -3.2266483 -3.2266483 0.097847033 0.14344231 0.10803045 0.042068336 -3.2266483 0 194200 -3.2266484 -3.2266484 0.028723353 0.018342773 0.02854757 0.039279716 -3.2266484 0 194300 -3.2266484 -3.2266484 0.0021100405 0.0012828621 0.00098115284 0.0040661065 -3.2266484 0 194400 -3.2266484 -3.2266484 1.5270839e-05 -1.9147623e-05 0.00010021172 -3.5251583e-05 -3.2266484 0 194500 -3.2266484 -3.2266484 -1.4325927e-06 -2.6458554e-06 1.2982507e-07 -1.7817477e-06 -3.2266484 0 194533 -3.2266484 -3.2266484 -1.3687035e-06 -1.4069069e-06 -1.3861487e-06 -1.3130547e-06 -3.2266484 0 Loop time of 6.56335 on 1 procs for 576 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22657196138 -3.22664837533 -3.22664837533 Force two-norm initial, final = 0.0211039 3.46378e-09 Force max component initial, final = 0.01933 2.02778e-09 Final line search alpha, max atom move = 1 2.02778e-09 Iterations, force evaluations = 576 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9434 | 5.9434 | 5.9434 | 0.0 | 90.55 Neigh | 0.00319 | 0.00319 | 0.00319 | 0.0 | 0.05 Comm | 0.15056 | 0.15056 | 0.15056 | 0.0 | 2.29 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.02 Other | | 0.4646 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194533 -3.2254534 -3.2254534 3.8308355 -2.2876763 2.69011 11.090073 -3.2254534 0 194600 -3.2255042 -3.2255042 -1.0958452 -1.0920364 -1.5434556 -0.65204363 -3.2255042 0 194700 -3.2255058 -3.2255058 -0.047579152 0.10713894 -0.098984455 -0.15089194 -3.2255058 0 194800 -3.2255058 -3.2255058 0.03982097 0.032187684 0.067951611 0.019323616 -3.2255058 0 194900 -3.2255058 -3.2255058 -0.0020614672 0.0044011576 -0.0021424532 -0.008443106 -3.2255058 0 195000 -3.2255058 -3.2255058 -0.00093516762 -0.00064980709 -0.0018127318 -0.00034296398 -3.2255058 0 195100 -3.2255058 -3.2255058 6.8797789e-07 4.8375337e-07 -8.1237745e-06 9.7039548e-06 -3.2255058 0 195200 -3.2255058 -3.2255058 1.185948e-07 4.7838818e-08 2.3735429e-08 2.8421014e-07 -3.2255058 0 195239 -3.2255058 -3.2255058 4.5663961e-10 4.7652001e-10 8.6140474e-10 3.199408e-11 -3.2255058 0 Loop time of 7.8941 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 = -3.22545335897 -3.22550582136 -3.22550582136 Force two-norm initial, final = 0.0173159 2.25807e-11 Force max component initial, final = 0.0159828 6.60332e-12 Final line search alpha, max atom move = 0.5 3.30166e-12 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1379 | 7.1379 | 7.1379 | 0.0 | 90.42 Neigh | 0.019437 | 0.019437 | 0.019437 | 0.0 | 0.25 Comm | 0.24495 | 0.24495 | 0.24495 | 0.0 | 3.10 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.001714 | 0.001714 | 0.001714 | 0.0 | 0.02 Other | | 0.4897 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195239 -3.2246329 -3.2246329 2.8432188 -1.5876143 1.902773 8.2144977 -3.2246329 0 195300 -3.2246613 -3.2246613 -0.022357413 0.03741206 0.067728761 -0.17221306 -3.2246613 0 195400 -3.2246619 -3.2246619 -0.032675144 -0.071809412 -0.030121459 0.00390544 -3.2246619 0 195500 -3.224662 -3.224662 0.014314397 0.0090286549 0.014888516 0.01902602 -3.224662 0 195600 -3.224662 -3.224662 -0.00011102368 -0.0020463712 0.0021510094 -0.00043770927 -3.224662 0 195700 -3.224662 -3.224662 -0.00058402125 -0.00087131485 -0.001030506 0.00014975712 -3.224662 0 195800 -3.224662 -3.224662 -0.00091142248 -0.00089752411 -0.00075707919 -0.0010796642 -3.224662 0 195900 -3.224662 -3.224662 -2.4581924e-05 1.0150561e-05 -6.9838907e-06 -7.6912442e-05 -3.224662 0 195945 -3.224662 -3.224662 5.3180704e-06 -1.0749219e-05 2.0761981e-05 5.9414492e-06 -3.224662 0 Loop time of 7.84843 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 = energy tolerance Energy initial, next-to-last, final = -3.22463288245 -3.22466195976 -3.22466195976 Force two-norm initial, final = 0.0127673 3.52366e-08 Force max component initial, final = 0.0118412 2.99332e-08 Final line search alpha, max atom move = 1 2.99332e-08 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0249 | 7.0249 | 7.0249 | 0.0 | 89.51 Neigh | 0.0031376 | 0.0031376 | 0.0031376 | 0.0 | 0.04 Comm | 0.22933 | 0.22933 | 0.22933 | 0.0 | 2.92 Output | 0.017706 | 0.017706 | 0.017706 | 0.0 | 0.23 Modify | 0.001713 | 0.001713 | 0.001713 | 0.0 | 0.02 Other | | 0.5717 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195945 -3.2241275 -3.2241275 1.7596835 -0.94262744 1.1449236 5.0767543 -3.2241275 0 196000 -3.2241384 -3.2241384 0.40923095 0.82302663 0.17730661 0.2273596 -3.2241384 0 196100 -3.2241388 -3.2241388 -0.087480339 -0.096402108 -0.073149308 -0.092889601 -3.2241388 0 196200 -3.2241388 -3.2241388 0.010731595 -0.023677605 0.017969136 0.037903254 -3.2241388 0 196300 -3.2241388 -3.2241388 0.0011321546 0.0010606848 0.0011727328 0.0011630461 -3.2241388 0 196400 -3.2241388 -3.2241388 -0.0013367612 -0.0010967897 -0.0015623579 -0.0013511361 -3.2241388 0 196471 -3.2241388 -3.2241388 -0.00014968627 -0.00012161374 0.00020085888 -0.00052830396 -3.2241388 0 Loop time of 5.88291 on 1 procs for 526 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22412753661 -3.22413881596 -3.22413881596 Force two-norm initial, final = 0.00787132 9.76371e-07 Force max component initial, final = 0.00731944 7.61679e-07 Final line search alpha, max atom move = 1 7.61679e-07 Iterations, force evaluations = 526 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3926 | 5.3926 | 5.3926 | 0.0 | 91.67 Neigh | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.03 Comm | 0.19178 | 0.19178 | 0.19178 | 0.0 | 3.26 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.02 Other | | 0.2955 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196471 -3.2239434 -3.2239434 0.65150625 -0.33471213 0.41974955 1.8694813 -3.2239434 0 196500 -3.2239449 -3.2239449 -0.10281302 -0.085067553 0.17229327 -0.39566479 -3.2239449 0 196600 -3.223945 -3.223945 -0.010557538 -0.0092316827 -0.0056841769 -0.016756754 -3.223945 0 196700 -3.223945 -3.223945 -0.00010902636 8.096797e-05 9.0459706e-05 -0.00049850675 -3.223945 0 196800 -3.223945 -3.223945 1.215193e-05 3.564897e-05 5.5974703e-06 -4.7906501e-06 -3.223945 0 196827 -3.223945 -3.223945 3.1860263e-07 1.3023793e-06 -4.1389463e-07 6.7323232e-08 -3.223945 0 Loop time of 3.99708 on 1 procs for 356 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 = -3.22394342545 -3.22394498806 -3.22394498806 Force two-norm initial, final = 0.00289569 1.78665e-08 Force max component initial, final = 0.00269563 3.93417e-09 Final line search alpha, max atom move = 0.5 1.96709e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.674 | 3.674 | 3.674 | 0.0 | 91.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052518 | 0.052518 | 0.052518 | 0.0 | 1.31 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.02 Other | | 0.2696 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196827 -3.2240819 -3.2240819 -0.44254472 0.24293394 -0.27708744 -1.2934807 -3.2240819 0 196900 -3.2240827 -3.2240827 0.016790682 0.0035840182 0.033926934 0.012861092 -3.2240827 0 197000 -3.2240827 -3.2240827 0.024498169 0.0024443233 0.02345666 0.047593524 -3.2240827 0 197100 -3.2240827 -3.2240827 0.004821869 0.0056933271 0.0085509831 0.00022129673 -3.2240827 0 197200 -3.2240827 -3.2240827 -0.00016110014 0.00059840463 -0.001244961 0.00016325599 -3.2240827 0 197300 -3.2240827 -3.2240827 8.4838899e-05 0.00042648774 -0.00040524126 0.00023327022 -3.2240827 0 197327 -3.2240827 -3.2240827 -5.9478961e-06 -6.124533e-05 -2.5459342e-05 6.8860983e-05 -3.2240827 0 Loop time of 5.47687 on 1 procs for 500 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 = -3.22408191507 -3.22408267131 -3.22408267131 Force two-norm initial, final = 0.00200151 3.68136e-07 Force max component initial, final = 0.00186517 9.9296e-08 Final line search alpha, max atom move = 0.5 4.9648e-08 Iterations, force evaluations = 500 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9974 | 4.9974 | 4.9974 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073847 | 0.073847 | 0.073847 | 0.0 | 1.35 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.02 Other | | 0.4043 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197327 -3.2245416 -3.2245416 -1.5162873 0.79931888 -0.96186912 -4.3863118 -3.2245416 0 197400 -3.2245503 -3.2245503 -0.0044289936 -0.028519801 0.16781264 -0.15257982 -3.2245503 0 197500 -3.2245503 -3.2245503 0.0022092269 0.0098490951 0.016692719 -0.019914133 -3.2245503 0 197600 -3.2245503 -3.2245503 0.0016727115 0.011421465 0.0024050242 -0.0088083546 -3.2245503 0 197700 -3.2245503 -3.2245503 4.465695e-06 -0.00051441689 0.00059525738 -6.744341e-05 -3.2245503 0 197800 -3.2245503 -3.2245503 5.9540804e-07 2.2581897e-05 -7.6805899e-06 -1.3115083e-05 -3.2245503 0 197817 -3.2245503 -3.2245503 -7.9783487e-06 1.2204531e-05 -2.2181763e-05 -1.3957815e-05 -3.2245503 0 Loop time of 5.53439 on 1 procs for 490 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 = -3.22454157719 -3.22455032874 -3.22455032874 Force two-norm initial, final = 0.00678622 4.74786e-08 Force max component initial, final = 0.00632476 3.19817e-08 Final line search alpha, max atom move = 1 3.19817e-08 Iterations, force evaluations = 490 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9302 | 4.9302 | 4.9302 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14285 | 0.14285 | 0.14285 | 0.0 | 2.58 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.02 Other | | 0.4599 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197817 -3.2253164 -3.2253164 -2.5218458 1.3742423 -1.6411158 -7.2986639 -3.2253164 0 197900 -3.2253403 -3.2253403 -0.099577546 -0.24319848 0.06997062 -0.12550478 -3.2253403 0 198000 -3.2253409 -3.2253409 0.018886913 -0.042491368 0.099334555 -0.00018244916 -3.2253409 0 198100 -3.2253409 -3.2253409 0.0079025942 -0.00023400943 0.010114541 0.01382725 -3.2253409 0 198200 -3.225341 -3.225341 -0.018253468 -0.029235218 -0.0086055999 -0.016919586 -3.225341 0 198300 -3.225341 -3.225341 -0.00013252935 0.00057924867 0.00046361294 -0.0014404497 -3.225341 0 198400 -3.225341 -3.225341 -0.00043460997 -0.00044116288 -0.00039862301 -0.00046404404 -3.225341 0 198500 -3.225341 -3.225341 -1.8772136e-05 -0.00010676546 -5.8844948e-05 0.000109294 -3.225341 0 198518 -3.225341 -3.225341 -7.8983974e-06 -5.0195456e-05 -4.394674e-05 7.0447004e-05 -3.225341 0 Loop time of 7.85182 on 1 procs for 701 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 = -3.22531639121 -3.22534095381 -3.22534095381 Force two-norm initial, final = 0.011315 1.40177e-07 Force max component initial, final = 0.0105231 1.01571e-07 Final line search alpha, max atom move = 1 1.01571e-07 Iterations, force evaluations = 701 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1334 | 7.1334 | 7.1334 | 0.0 | 90.85 Neigh | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.02 Comm | 0.16667 | 0.16667 | 0.16667 | 0.0 | 2.12 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 0.02 Other | | 0.5482 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198518 -3.2263899 -3.2263899 -3.4219394 1.952427 -2.3192356 -9.8990097 -3.2263899 0 198600 -3.2264342 -3.2264342 -0.31625122 -0.24438196 0.091671459 -0.79604316 -3.2264342 0 198700 -3.2264357 -3.2264357 0.15231008 0.092419406 0.29711288 0.067397943 -3.2264357 0 198800 -3.2264358 -3.2264358 0.0095957458 -0.010512526 -0.030398466 0.069698229 -3.2264358 0 198900 -3.2264358 -3.2264358 0.010113962 -0.0010831535 -0.0058979101 0.037322949 -3.2264358 0 199000 -3.2264358 -3.2264358 0.00066933341 -0.00030123183 0.0012411124 0.0010681197 -3.2264358 0 199100 -3.2264358 -3.2264358 0.00042864674 -0.0012123991 0.00060524545 0.0018930939 -3.2264358 0 199200 -3.2264358 -3.2264358 0.00021701806 1.4566574e-05 0.00052962268 0.00010686493 -3.2264358 0 199224 -3.2264358 -3.2264358 -5.3915361e-07 3.9527128e-07 -1.5446562e-06 -4.6807587e-07 -3.2264358 0 Loop time of 8.01506 on 1 procs for 706 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 = -3.22638993132 -3.22643581514 -3.22643581514 Force two-norm initial, final = 0.0153998 1.09776e-07 Force max component initial, final = 0.01427 2.10158e-08 Final line search alpha, max atom move = 0.5 1.05079e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1866 | 7.1866 | 7.1866 | 0.0 | 89.66 Neigh | 0.035789 | 0.035789 | 0.035789 | 0.0 | 0.45 Comm | 0.08574 | 0.08574 | 0.08574 | 0.0 | 1.07 Output | 0.016505 | 0.016505 | 0.016505 | 0.0 | 0.21 Modify | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.02 Other | | 0.6888 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199224 -3.2277251 -3.2277251 -4.1351955 2.5750924 -2.987977 -11.992702 -3.2277251 0 199300 -3.2277914 -3.2277914 0.11052501 -0.020651109 0.54230318 -0.19007703 -3.2277914 0 199400 -3.2277933 -3.2277933 -0.12393537 -0.21483135 -0.10949382 -0.047480924 -3.2277933 0 199500 -3.2277934 -3.2277934 0.059885905 -0.053981079 0.11902114 0.11461765 -3.2277934 0 199600 -3.2277935 -3.2277935 0.0055942636 0.0076098417 0.0032412064 0.0059317426 -3.2277935 0 199700 -3.2277935 -3.2277935 -0.0047465862 -0.0031099144 -0.011370556 0.00024071211 -3.2277935 0 199800 -3.2277935 -3.2277935 -1.4875728e-05 -1.9644879e-05 8.3964381e-06 -3.3378745e-05 -3.2277935 0 199900 -3.2277935 -3.2277935 2.2159689e-06 1.3150825e-06 3.0899043e-06 2.2429199e-06 -3.2277935 0 199930 -3.2277935 -3.2277935 1.9683499e-10 2.4432195e-08 -3.0218479e-08 6.3767897e-09 -3.2277935 0 Loop time of 7.95184 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 = -3.22772510271 -3.22779349127 -3.22779349127 Force two-norm initial, final = 0.018776 6.54071e-10 Force max component initial, final = 0.0172844 1.69524e-10 Final line search alpha, max atom move = 0.5 8.4762e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.239 | 7.239 | 7.239 | 0.0 | 91.04 Neigh | 0.0031679 | 0.0031679 | 0.0031679 | 0.0 | 0.04 Comm | 0.15295 | 0.15295 | 0.15295 | 0.0 | 1.92 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0016892 | 0.0016892 | 0.0016892 | 0.0 | 0.02 Other | | 0.5548 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199930 -3.2292464 -3.2292464 -4.5723465 3.2130479 -3.6309399 -13.299148 -3.2292464 0 200000 -3.2293258 -3.2293258 0.098540399 0.72007099 0.62603615 -1.0504859 -3.2293258 0 200100 -3.2293308 -3.2293308 0.042161581 0.52444335 -0.10878862 -0.28916998 -3.2293308 0 200200 -3.2293315 -3.2293315 -0.078258564 0.032471379 -0.14354398 -0.12370309 -3.2293315 0 200300 -3.2293315 -3.2293315 0.0045101635 0.014135552 0.00079138262 -0.0013964437 -3.2293315 0 200400 -3.2293315 -3.2293315 0.033338809 0.057526152 0.058945468 -0.016455194 -3.2293315 0 200500 -3.2293315 -3.2293315 4.9446992e-05 4.3903147e-05 8.09267e-05 2.3511129e-05 -3.2293315 0 200600 -3.2293315 -3.2293315 9.988294e-05 0.00026135161 6.7455793e-05 -2.9158581e-05 -3.2293315 0 200700 -3.2293315 -3.2293315 -7.2388419e-06 -8.2718805e-06 -5.8741837e-06 -7.5704615e-06 -3.2293315 0 200759 -3.2293315 -3.2293315 1.0479057e-06 2.8887942e-07 2.1927617e-06 6.6207593e-07 -3.2293315 0 Loop time of 9.38177 on 1 procs for 829 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 = -3.22924635683 -3.22933154083 -3.22933154083 Force two-norm initial, final = 0.0210432 3.34638e-09 Force max component initial, final = 0.0191623 3.1588e-09 Final line search alpha, max atom move = 1 3.1588e-09 Iterations, force evaluations = 829 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4627 | 8.4627 | 8.4627 | 0.0 | 90.20 Neigh | 0.059476 | 0.059476 | 0.059476 | 0.0 | 0.63 Comm | 0.192 | 0.192 | 0.192 | 0.0 | 2.05 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0020194 | 0.0020194 | 0.0020194 | 0.0 | 0.02 Other | | 0.6652 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200759 -3.2308177 -3.2308177 -4.574645 3.8434005 -4.1955974 -13.371738 -3.2308177 0 200800 -3.2308995 -3.2308995 0.22850723 -1.3167657 1.278209 0.72407838 -3.2308995 0 200900 -3.2309046 -3.2309046 0.089286887 -0.12365043 0.39210848 -0.00059739817 -3.2309046 0 201000 -3.2309047 -3.2309047 0.015527384 0.065274241 0.0058451439 -0.024537234 -3.2309047 0 201100 -3.2309047 -3.2309047 0.012550325 0.02761894 -0.011970674 0.02200271 -3.2309047 0 201200 -3.2309047 -3.2309047 0.0011054127 0.0025330077 0.0016429676 -0.0008597371 -3.2309047 0 201300 -3.2309047 -3.2309047 5.7634092e-05 -8.3846319e-05 -2.19568e-05 0.00027870539 -3.2309047 0 201400 -3.2309047 -3.2309047 -1.1498357e-05 -4.4927188e-06 5.5591296e-06 -3.5561481e-05 -3.2309047 0 201482 -3.2309047 -3.2309047 -3.1279046e-06 -6.0966501e-06 -2.9490018e-06 -3.3806186e-07 -3.2309047 0 Loop time of 8.16783 on 1 procs for 723 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23081765696 -3.23090467304 -3.23090467304 Force two-norm initial, final = 0.0215817 1.01956e-08 Force max component initial, final = 0.0192614 8.77813e-09 Final line search alpha, max atom move = 1 8.77813e-09 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3186 | 7.3186 | 7.3186 | 0.0 | 89.60 Neigh | 0.03728 | 0.03728 | 0.03728 | 0.0 | 0.46 Comm | 0.2346 | 0.2346 | 0.2346 | 0.0 | 2.87 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0017486 | 0.0017486 | 0.0017486 | 0.0 | 0.02 Other | | 0.5754 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201482 -3.2322196 -3.2322196 -3.9455428 4.4099113 -4.6029292 -11.64361 -3.2322196 0 201500 -3.2322753 -3.2322753 -0.21400707 -1.497885 -0.10412482 0.95998858 -3.2322753 0 201600 -3.2322844 -3.2322844 0.01837373 -0.33251284 0.28831455 0.099319482 -3.2322844 0 201700 -3.2322859 -3.2322859 0.056859735 -0.018722031 0.19973186 -0.010430629 -3.2322859 0 201800 -3.2322861 -3.2322861 -0.0037302898 -0.037092667 0.034446331 -0.0085445337 -3.2322861 0 201900 -3.2322861 -3.2322861 0.0032018372 0.029356989 -0.02038942 0.00063794226 -3.2322861 0 202000 -3.2322861 -3.2322861 0.011106575 -0.00024273953 0.011375022 0.022187441 -3.2322861 0 202100 -3.2322861 -3.2322861 0.00015198657 0.00014825938 0.0002522276 5.5472732e-05 -3.2322861 0 202191 -3.2322861 -3.2322861 -9.7208203e-09 -4.173256e-07 1.2970162e-07 2.5846152e-07 -3.2322861 0 Loop time of 8.01521 on 1 procs for 709 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 = -3.23221962 -3.2322861069 -3.2322861069 Force two-norm initial, final = 0.0196649 4.0161e-08 Force max component initial, final = 0.0167675 1.09512e-08 Final line search alpha, max atom move = 0.5 5.47562e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0367 | 7.0367 | 7.0367 | 0.0 | 87.79 Neigh | 0.0067003 | 0.0067003 | 0.0067003 | 0.0 | 0.08 Comm | 0.17117 | 0.17117 | 0.17117 | 0.0 | 2.14 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.02 Other | | 0.7986 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 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 : 202191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202191 -3.2331486 -3.2331486 -2.5001039 4.783556 -4.7265524 -7.5573154 -3.2331486 0 202200 -3.2331697 -3.2331697 -4.3292642 -3.5058165 -3.9804258 -5.5015504 -3.2331697 0 202300 -3.2331772 -3.2331772 -0.082901377 -0.066034014 0.03497942 -0.21764954 -3.2331772 0 202400 -3.2331772 -3.2331772 0.0049878231 0.0023589878 0.010317239 0.002287242 -3.2331772 0 202500 -3.2331772 -3.2331772 0.00051478325 0.00014458884 0.00073294264 0.00066681827 -3.2331772 0 202566 -3.2331772 -3.2331772 -2.0814499e-05 -6.9552415e-05 2.0896885e-05 -1.3787969e-05 -3.2331772 0 Loop time of 4.31459 on 1 procs for 375 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 = -3.23314858201 -3.23317720976 -3.23317720976 Force two-norm initial, final = 0.0148741 1.29937e-07 Force max component initial, final = 0.0108806 1.00102e-07 Final line search alpha, max atom move = 0.5 5.00508e-08 Iterations, force evaluations = 375 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9516 | 3.9516 | 3.9516 | 0.0 | 91.59 Neigh | 0.019876 | 0.019876 | 0.019876 | 0.0 | 0.46 Comm | 0.081281 | 0.081281 | 0.081281 | 0.0 | 1.88 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.00 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.03 Other | | 0.2606 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202566 -3.233276 -3.233276 -0.1744977 4.8335478 -4.4465424 -0.91049853 -3.233276 0 202600 -3.2332775 -3.2332775 -0.05970643 -0.13180294 0.049090876 -0.096407228 -3.2332775 0 202700 -3.2332776 -3.2332776 -0.0015054367 -0.0018361978 -0.0029790576 0.00029894547 -3.2332776 0 202762 -3.2332776 -3.2332776 -1.566874e-05 -2.2149295e-05 -2.2879425e-05 -1.9775001e-06 -3.2332776 0 Loop time of 2.25987 on 1 procs for 196 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 = -3.23327596087 -3.23327756524 -3.23327756524 Force two-norm initial, final = 0.00955208 6.0894e-08 Force max component initial, final = 0.00695808 3.29411e-08 Final line search alpha, max atom move = 1 3.29411e-08 Iterations, force evaluations = 196 391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0378 | 2.0378 | 2.0378 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027731 | 0.027731 | 0.027731 | 0.0 | 1.23 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.02 Other | | 0.1937 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202762 -3.2323845 -3.2323845 2.7555353 4.3803987 -3.7470393 7.6332466 -3.2323845 0 202800 -3.23241 -3.23241 -0.56748485 -0.67578413 0.33753057 -1.364201 -3.23241 0 202900 -3.232411 -3.232411 -0.022719599 0.0026545528 -0.044915403 -0.025897947 -3.232411 0 203000 -3.232411 -3.232411 -0.0033382483 -0.0019493055 -0.0013829987 -0.0066824406 -3.232411 0 203100 -3.232411 -3.232411 -0.0049232639 -0.0064786088 -0.0091114002 0.00082021728 -3.232411 0 203200 -3.232411 -3.232411 -0.00078255845 -0.00033353046 -0.0005451908 -0.0014689541 -3.232411 0 203300 -3.232411 -3.232411 0.00011006415 5.0338094e-05 8.1135994e-05 0.00019871838 -3.232411 0 203306 -3.232411 -3.232411 -0.00013948269 1.8437697e-05 0.00019640614 -0.00063329189 -3.232411 0 Loop time of 6.17051 on 1 procs for 544 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 = -3.23238449193 -3.23241102083 -3.23241102083 Force two-norm initial, final = 0.0141055 9.61181e-07 Force max component initial, final = 0.0109882 9.11604e-07 Final line search alpha, max atom move = 1 9.11604e-07 Iterations, force evaluations = 544 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5295 | 5.5295 | 5.5295 | 0.0 | 89.61 Neigh | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 0.03 Comm | 0.12624 | 0.12624 | 0.12624 | 0.0 | 2.05 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.02 Other | | 0.5115 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203306 -3.2305128 -3.2305128 5.723536 3.4531285 -2.7422834 16.459763 -3.2305128 0 203400 -3.2306253 -3.2306253 0.020442059 -0.30682167 -0.011330835 0.37947869 -3.2306253 0 203500 -3.230628 -3.230628 -0.08706944 0.11989375 -0.23761467 -0.14348741 -3.230628 0 203600 -3.2306286 -3.2306286 -0.10257727 -0.1717661 -0.071512474 -0.064453239 -3.2306286 0 203700 -3.2306288 -3.2306288 0.010175397 0.0071804993 0.0073665401 0.015979151 -3.2306288 0 203800 -3.2306288 -3.2306288 0.00042874432 0.001186845 0.0015277147 -0.0014283267 -3.2306288 0 203900 -3.2306288 -3.2306288 -1.9690405e-05 -1.9361952e-05 -1.8690081e-05 -2.1019183e-05 -3.2306288 0 203939 -3.2306288 -3.2306288 2.8600721e-07 -2.5454985e-06 -2.4828525e-06 5.8863727e-06 -3.2306288 0 Loop time of 7.383 on 1 procs for 633 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23051281733 -3.23062877791 -3.23062877791 Force two-norm initial, final = 0.0254008 1.1e-08 Force max component initial, final = 0.0236976 8.47409e-09 Final line search alpha, max atom move = 1 8.47409e-09 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5735 | 6.5735 | 6.5735 | 0.0 | 89.04 Neigh | 0.03735 | 0.03735 | 0.03735 | 0.0 | 0.51 Comm | 0.16361 | 0.16361 | 0.16361 | 0.0 | 2.22 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.01776 | 0.01776 | 0.01776 | 0.0 | 0.24 Other | | 0.5905 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203939 -3.2279596 -3.2279596 8.0716374 2.2238729 -1.6895329 23.680572 -3.2279596 0 204000 -3.2281858 -3.2281858 0.27777365 -0.37904346 0.20199051 1.0103739 -3.2281858 0 204100 -3.2281884 -3.2281884 0.22743312 0.2869157 0.27607655 0.1193071 -3.2281884 0 204200 -3.2281891 -3.2281891 -0.20772899 -0.2049917 -0.37291153 -0.045283752 -3.2281891 0 204300 -3.2281895 -3.2281895 -0.028965223 -0.12176645 -0.1116644 0.14653518 -3.2281895 0 204400 -3.2281897 -3.2281897 -0.065564852 -0.076533785 -0.12243618 0.0022754133 -3.2281897 0 204500 -3.2281897 -3.2281897 -0.013064013 -0.019646742 -0.0079576235 -0.011587673 -3.2281897 0 204600 -3.2281897 -3.2281897 -0.0012624091 0.00044262781 -0.0017330418 -0.0024968134 -3.2281897 0 204700 -3.2281897 -3.2281897 -0.00067770455 -0.0011931142 2.2838112e-05 -0.00086283753 -3.2281897 0 204772 -3.2281897 -3.2281897 -7.625796e-05 -0.00014378208 9.0516628e-05 -0.00017550843 -3.2281897 0 Loop time of 9.38494 on 1 procs for 833 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 = -3.22795955922 -3.2281896686 -3.2281896686 Force two-norm initial, final = 0.0355972 3.69294e-07 Force max component initial, final = 0.0341037 2.52735e-07 Final line search alpha, max atom move = 1 2.52735e-07 Iterations, force evaluations = 833 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4611 | 8.4611 | 8.4611 | 0.0 | 90.16 Neigh | 0.038896 | 0.038896 | 0.038896 | 0.0 | 0.41 Comm | 0.22306 | 0.22306 | 0.22306 | 0.0 | 2.38 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.018255 | 0.018255 | 0.018255 | 0.0 | 0.19 Other | | 0.6433 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 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 : 204772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204772 -3.2251186 -3.2251186 9.4265712 1.0064529 -0.80026699 28.073528 -3.2251186 0 204800 -3.2254103 -3.2254103 0.086958304 2.08628 0.072698048 -1.8981032 -3.2254103 0 204900 -3.2254317 -3.2254317 0.27096886 0.15261088 0.43125135 0.22904435 -3.2254317 0 205000 -3.2254322 -3.2254322 0.042378069 0.10269626 -0.088407698 0.11284565 -3.2254322 0 205100 -3.2254323 -3.2254323 -0.07670194 -0.098763399 -0.1243748 -0.0069676179 -3.2254323 0 205200 -3.2254323 -3.2254323 -0.021598856 0.007965852 -0.032864341 -0.03989808 -3.2254323 0 205300 -3.2254323 -3.2254323 0.013590694 -0.0035191511 0.023542784 0.02074845 -3.2254323 0 205400 -3.2254323 -3.2254323 -0.00045959193 0.00011232341 -0.00084884342 -0.00064225579 -3.2254323 0 205479 -3.2254323 -3.2254323 -1.8807196e-07 -2.1707238e-06 -8.3827003e-08 1.6903349e-06 -3.2254323 0 Loop time of 8.098 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 = -3.22511863267 -3.22543230144 -3.22543230144 Force two-norm initial, final = 0.0419489 1.82865e-07 Force max component initial, final = 0.0404477 4.12329e-08 Final line search alpha, max atom move = 0.5 2.06164e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2827 | 7.2827 | 7.2827 | 0.0 | 89.93 Neigh | 0.0062573 | 0.0062573 | 0.0062573 | 0.0 | 0.08 Comm | 0.20085 | 0.20085 | 0.20085 | 0.0 | 2.48 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0018313 | 0.0018313 | 0.0018313 | 0.0 | 0.02 Other | | 0.606 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205479 -3.2223097 -3.2223097 9.7862191 0.0022829235 -0.17355288 29.529927 -3.2223097 0 205500 -3.222615 -3.222615 -0.81202958 -0.039362199 -1.5087606 -0.88796589 -3.222615 0 205600 -3.2226506 -3.2226506 0.017603964 -0.0016040054 0.13415466 -0.079738758 -3.2226506 0 205700 -3.2226508 -3.2226508 0.028091963 -0.0084765979 0.070774055 0.021978432 -3.2226508 0 205800 -3.2226508 -3.2226508 -0.012348678 -0.020267871 0.001193129 -0.017971293 -3.2226508 0 205900 -3.2226508 -3.2226508 9.7018626e-05 6.2552905e-05 5.2549071e-05 0.0001759539 -3.2226508 0 206000 -3.2226508 -3.2226508 -7.2188899e-05 -4.9688109e-05 -3.3663394e-05 -0.00013321519 -3.2226508 0 206100 -3.2226508 -3.2226508 1.1573819e-07 7.7315497e-08 1.1352366e-07 1.5637542e-07 -3.2226508 0 206185 -3.2226508 -3.2226508 1.6190358e-10 -1.0084021e-09 1.01361e-09 4.8050288e-10 -3.2226508 0 Loop time of 7.9103 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 = -3.22230974253 -3.22265079195 -3.22265079195 Force two-norm initial, final = 0.044059 2.5997e-11 Force max component initial, final = 0.0425684 5.54885e-12 Final line search alpha, max atom move = 0.5 2.77442e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.054 | 7.054 | 7.054 | 0.0 | 89.17 Neigh | 0.020182 | 0.020182 | 0.020182 | 0.0 | 0.26 Comm | 0.1894 | 0.1894 | 0.1894 | 0.0 | 2.39 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.02 Other | | 0.6447 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 206185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206185 -3.219723 -3.219723 9.4062088 -0.6798336 0.19351025 28.70495 -3.219723 0 206200 -3.219996 -3.219996 0.0040425489 0.54507884 -0.33128986 -0.20166134 -3.219996 0 206300 -3.2200423 -3.2200423 -0.067630212 -0.22479747 0.069220435 -0.047313601 -3.2200423 0 206400 -3.220043 -3.220043 -0.026406447 -0.015180338 -0.075192449 0.011153445 -3.220043 0 206500 -3.2200432 -3.2200432 -0.034246415 -0.056903911 0.0027551011 -0.048590436 -3.2200432 0 206600 -3.2200433 -3.2200433 0.0054254584 0.017012719 -0.0068129028 0.0060765595 -3.2200433 0 206700 -3.2200433 -3.2200433 -0.0031174319 -0.0034298218 -0.002708191 -0.0032142829 -3.2200433 0 206800 -3.2200433 -3.2200433 -2.225826e-06 6.1519288e-06 -1.5031096e-05 2.2016892e-06 -3.2200433 0 206868 -3.2200433 -3.2200433 2.8284198e-06 -3.6036085e-06 8.4336212e-06 3.6552467e-06 -3.2200433 0 Loop time of 7.70377 on 1 procs for 683 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 = -3.21972296011 -3.22004330423 -3.22004330423 Force two-norm initial, final = 0.042818 1.43375e-08 Force max component initial, final = 0.041403 1.21706e-08 Final line search alpha, max atom move = 1 1.21706e-08 Iterations, force evaluations = 683 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8138 | 6.8138 | 6.8138 | 0.0 | 88.45 Neigh | 0.037403 | 0.037403 | 0.037403 | 0.0 | 0.49 Comm | 0.2326 | 0.2326 | 0.2326 | 0.0 | 3.02 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.034352 | 0.034352 | 0.034352 | 0.0 | 0.45 Other | | 0.5854 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 206868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206868 -3.2174452 -3.2174452 8.5836653 -1.0567794 0.3795107 26.428265 -3.2174452 0 206900 -3.2177015 -3.2177015 0.18300051 0.27603695 0.56901288 -0.2960483 -3.2177015 0 207000 -3.2177166 -3.2177166 0.083939633 -0.040640001 0.003779722 0.28867918 -3.2177166 0 207100 -3.217717 -3.217717 0.10904957 -0.058490321 0.27050958 0.11512946 -3.217717 0 207200 -3.2177172 -3.2177172 0.018954121 -0.056286667 0.091190989 0.02195804 -3.2177172 0 207300 -3.2177174 -3.2177174 0.0036714245 0.0034807804 0.0019368035 0.0055966895 -3.2177174 0 207320 -3.2177174 -3.2177174 0.00034615903 0.00042157589 0.0005888609 2.8040291e-05 -3.2177174 0 Loop time of 5.07292 on 1 procs for 452 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 = -3.21744522295 -3.21771735706 -3.21771735706 Force two-norm initial, final = 0.0394254 1.42213e-06 Force max component initial, final = 0.0381414 8.50265e-07 Final line search alpha, max atom move = 1 8.50265e-07 Iterations, force evaluations = 452 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7256 | 4.7256 | 4.7256 | 0.0 | 93.15 Neigh | 0.041351 | 0.041351 | 0.041351 | 0.0 | 0.82 Comm | 0.088794 | 0.088794 | 0.088794 | 0.0 | 1.75 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.02 Other | | 0.2159 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 207320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207320 -3.2155025 -3.2155025 7.517474 -1.1961537 0.44356506 23.305011 -3.2155025 0 207400 -3.21571 -3.21571 -0.32870766 -0.217828 0.39054514 -1.1588401 -3.21571 0 207500 -3.2157134 -3.2157134 -0.30415211 -0.37138503 -0.33615579 -0.20491551 -3.2157134 0 207600 -3.215715 -3.215715 -0.19806099 -0.26473475 -0.0823765 -0.24707172 -3.215715 0 207700 -3.2157163 -3.2157163 -0.43763455 -0.38947002 -0.55262451 -0.37080911 -3.2157163 0 207800 -3.2157165 -3.2157165 0.00072315874 0.0045909912 0.02112584 -0.023547355 -3.2157165 0 207900 -3.2157165 -3.2157165 -0.0016183374 -0.0016903497 -0.0025859401 -0.00057872233 -3.2157165 0 208000 -3.2157165 -3.2157165 0.00015773263 0.00011787045 -0.00010613721 0.00046146463 -3.2157165 0 208026 -3.2157165 -3.2157165 -3.130205e-08 4.6241888e-07 -7.2343369e-07 1.6710866e-07 -3.2157165 0 Loop time of 7.98411 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 = -3.21550251056 -3.21571646278 -3.21571646278 Force two-norm initial, final = 0.0347752 9.96905e-08 Force max component initial, final = 0.0336527 2.17453e-08 Final line search alpha, max atom move = 0.5 1.08726e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1981 | 7.1981 | 7.1981 | 0.0 | 90.16 Neigh | 0.020255 | 0.020255 | 0.020255 | 0.0 | 0.25 Comm | 0.18804 | 0.18804 | 0.18804 | 0.0 | 2.36 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0018153 | 0.0018153 | 0.0018153 | 0.0 | 0.02 Other | | 0.5756 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 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 : 208026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208026 -3.2138889 -3.2138889 6.3679396 -1.1873545 0.44005985 19.851114 -3.2138889 0 208100 -3.2140423 -3.2140423 -0.042714508 -0.12552627 0.67800527 -0.68062252 -3.2140423 0 208200 -3.2140451 -3.2140451 0.0090384964 0.0052942512 -0.12996135 0.15178259 -3.2140451 0 208300 -3.2140459 -3.2140459 -0.042471296 0.097427526 0.0016064633 -0.22644788 -3.2140459 0 208400 -3.2140463 -3.2140463 0.061651166 -0.0083476751 0.057265085 0.13603609 -3.2140463 0 208500 -3.2140464 -3.2140464 -7.4449303e-05 -0.00063405851 -0.00099984074 0.0014105513 -3.2140464 0 208600 -3.2140464 -3.2140464 -8.1335924e-05 -9.1901095e-05 -0.00014876344 -3.3432368e-06 -3.2140464 0 208700 -3.2140464 -3.2140464 -6.801732e-06 -4.9226176e-06 -6.7310907e-06 -8.7514877e-06 -3.2140464 0 208738 -3.2140464 -3.2140464 -1.3040403e-08 -1.4991445e-07 -3.1834312e-07 4.2913636e-07 -3.2140464 0 Loop time of 8.00543 on 1 procs for 712 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 = -3.2138889281 -3.21404636368 -3.21404636368 Force two-norm initial, final = 0.0296285 1.00658e-09 Force max component initial, final = 0.02868 6.20002e-10 Final line search alpha, max atom move = 0.5 3.10001e-10 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2935 | 7.2935 | 7.2935 | 0.0 | 91.11 Neigh | 0.02102 | 0.02102 | 0.02102 | 0.0 | 0.26 Comm | 0.20149 | 0.20149 | 0.20149 | 0.0 | 2.52 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.018078 | 0.018078 | 0.018078 | 0.0 | 0.23 Other | | 0.471 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208738 -3.2125863 -3.2125863 5.2102437 -1.06514 0.38482449 16.311046 -3.2125863 0 208800 -3.2126912 -3.2126912 -0.0049429491 -0.14591626 0.42531524 -0.29422782 -3.2126912 0 208900 -3.212694 -3.212694 -0.0027336224 0.22560397 -0.2297395 -0.0040653429 -3.212694 0 209000 -3.2126943 -3.2126943 0.14847884 0.10827215 0.22184789 0.11531647 -3.2126943 0 209100 -3.2126944 -3.2126944 0.013173602 0.012792962 0.022628461 0.0040993836 -3.2126944 0 209200 -3.2126944 -3.2126944 0.003692102 0.0013440435 0.0037149738 0.0060172887 -3.2126944 0 209300 -3.2126944 -3.2126944 7.5840551e-05 -0.00013672248 9.6160269e-05 0.00026808387 -3.2126944 0 209400 -3.2126944 -3.2126944 -5.4121409e-08 -2.6686016e-07 -1.7152239e-07 2.7601832e-07 -3.2126944 0 209500 -3.2126944 -3.2126944 -1.6960665e-08 6.6772952e-09 1.917533e-08 -7.6734619e-08 -3.2126944 0 209505 -3.2126944 -3.2126944 1.089624e-07 7.1274165e-08 9.7543347e-08 1.5806968e-07 -3.2126944 0 Loop time of 8.7033 on 1 procs for 767 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 = -3.21258625158 -3.21269439411 -3.21269439411 Force two-norm initial, final = 0.0243492 2.88638e-10 Force max component initial, final = 0.0235761 2.28479e-10 Final line search alpha, max atom move = 1 2.28479e-10 Iterations, force evaluations = 767 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9039 | 7.9039 | 7.9039 | 0.0 | 90.81 Neigh | 0.037878 | 0.037878 | 0.037878 | 0.0 | 0.44 Comm | 0.090346 | 0.090346 | 0.090346 | 0.0 | 1.04 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.018192 | 0.018192 | 0.018192 | 0.0 | 0.21 Other | | 0.6527 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209505 -3.2115727 -3.2115727 4.0865658 -0.89479508 0.31595338 12.838539 -3.2115727 0 209600 -3.2116394 -3.2116394 -0.20028943 0.021029873 -0.17731261 -0.44458556 -3.2116394 0 209700 -3.2116409 -3.2116409 -0.050443171 -0.16406614 -0.12491997 0.13765659 -3.2116409 0 209800 -3.211641 -3.211641 0.0031337314 0.00040058475 0.0058341691 0.0031664403 -3.211641 0 209900 -3.211641 -3.211641 0.0016864456 0.00097635607 3.7124239e-05 0.0040458565 -3.211641 0 210000 -3.211641 -3.211641 3.2438312e-06 4.5900062e-05 7.8951422e-06 -4.406371e-05 -3.211641 0 210100 -3.211641 -3.211641 -1.7926297e-06 -3.0961181e-06 -3.525722e-06 1.243951e-06 -3.211641 0 210200 -3.211641 -3.211641 1.370013e-07 1.3158668e-07 1.1738797e-07 1.6202924e-07 -3.211641 0 210215 -3.211641 -3.211641 -2.9745688e-09 6.7449568e-08 -5.8928915e-08 -1.744436e-08 -3.211641 0 Loop time of 7.93808 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 = -3.21157273911 -3.21164096985 -3.21164096985 Force two-norm initial, final = 0.0191687 1.38969e-10 Force max component initial, final = 0.0185641 9.75619e-11 Final line search alpha, max atom move = 0.5 4.8781e-11 Iterations, force evaluations = 710 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2534 | 7.2534 | 7.2534 | 0.0 | 91.37 Neigh | 0.0063334 | 0.0063334 | 0.0063334 | 0.0 | 0.08 Comm | 0.12318 | 0.12318 | 0.12318 | 0.0 | 1.55 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.018019 | 0.018019 | 0.018019 | 0.0 | 0.23 Other | | 0.5369 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 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 : 210215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210215 -3.2108281 -3.2108281 3.0177684 -0.67760449 0.23956866 9.4913409 -3.2108281 0 210300 -3.2108657 -3.2108657 -0.09551158 -0.17937507 -0.1724414 0.065281727 -3.2108657 0 210400 -3.2108661 -3.2108661 0.0078561008 0.028523495 -0.034710213 0.02975502 -3.2108661 0 210500 -3.2108661 -3.2108661 0.013120062 0.025027273 0.002631999 0.011700913 -3.2108661 0 210600 -3.2108661 -3.2108661 -0.00037525855 -0.00055436476 -0.00040238275 -0.00016902814 -3.2108661 0 210700 -3.2108661 -3.2108661 -1.8248972e-05 1.8298449e-05 -1.5921113e-05 -5.7124251e-05 -3.2108661 0 210800 -3.2108661 -3.2108661 8.1947758e-08 9.02773e-08 1.9357448e-07 -3.800851e-08 -3.2108661 0 210867 -3.2108661 -3.2108661 6.9430924e-09 1.6786565e-08 7.8157472e-09 -3.7730357e-09 -3.2108661 0 Loop time of 7.3623 on 1 procs for 652 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 = -3.21082809316 -3.21086608579 -3.21086608579 Force two-norm initial, final = 0.0141719 2.74995e-11 Force max component initial, final = 0.0137285 2.42864e-11 Final line search alpha, max atom move = 1 2.42864e-11 Iterations, force evaluations = 652 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6104 | 6.6104 | 6.6104 | 0.0 | 89.79 Neigh | 0.019525 | 0.019525 | 0.019525 | 0.0 | 0.27 Comm | 0.19899 | 0.19899 | 0.19899 | 0.0 | 2.70 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0022314 | 0.0022314 | 0.0022314 | 0.0 | 0.03 Other | | 0.5309 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210867 -3.2103359 -3.2103359 2.0048598 -0.45632414 0.17137236 6.2995311 -3.2103359 0 210900 -3.210352 -3.210352 -0.48373811 0.34069332 -1.245551 -0.54635663 -3.210352 0 211000 -3.2103528 -3.2103528 -0.063367846 -0.11866382 0.02362057 -0.095060284 -3.2103528 0 211100 -3.2103529 -3.2103529 -0.0066620204 0.0078381786 -0.015933658 -0.011890582 -3.2103529 0 211200 -3.2103529 -3.2103529 -0.0058184955 -0.010584187 0.00020025406 -0.0070715533 -3.2103529 0 211300 -3.2103529 -3.2103529 -0.00035189995 0.00059873215 -0.0008522093 -0.00080222271 -3.2103529 0 211400 -3.2103529 -3.2103529 -8.1486667e-05 -0.00011871091 9.9293641e-05 -0.00022504273 -3.2103529 0 211418 -3.2103529 -3.2103529 -1.8163668e-05 -2.490406e-05 1.4237622e-05 -4.3824566e-05 -3.2103529 0 Loop time of 6.19453 on 1 procs for 551 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 = -3.21033585152 -3.21035287303 -3.21035287303 Force two-norm initial, final = 0.00940602 8.01434e-08 Force max component initial, final = 0.00911392 6.34043e-08 Final line search alpha, max atom move = 1 6.34043e-08 Iterations, force evaluations = 551 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6187 | 5.6187 | 5.6187 | 0.0 | 90.70 Neigh | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.03 Comm | 0.094896 | 0.094896 | 0.094896 | 0.0 | 1.53 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.02 Other | | 0.4778 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211418 -3.2100846 -3.2100846 1.0326715 -0.23406673 0.08257654 3.2495048 -3.2100846 0 211500 -3.2100892 -3.2100892 0.0048403658 0.007422718 0.0062730099 0.0008253696 -3.2100892 0 211600 -3.2100892 -3.2100892 0.00011716659 -3.6540528e-05 0.00033815956 4.9880745e-05 -3.2100892 0 211601 -3.2100892 -3.2100892 -0.00071846946 -0.00052525077 -0.00031563869 -0.0013145189 -3.2100892 0 Loop time of 2.05518 on 1 procs for 183 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 = -3.21008463985 -3.210089201 -3.210089201 Force two-norm initial, final = 0.00484924 2.17262e-06 Force max component initial, final = 0.00470201 1.90211e-06 Final line search alpha, max atom move = 1 1.90211e-06 Iterations, force evaluations = 183 365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8998 | 1.8998 | 1.8998 | 0.0 | 92.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094841 | 0.0094841 | 0.0094841 | 0.0 | 0.46 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.00 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.02 Other | | 0.1454 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211601 -3.2100685 -3.2100685 0.08521163 -0.0089353074 0.0085511755 0.25601902 -3.2100685 0 211700 -3.2100685 -3.2100685 -0.0013433698 0.010869897 0.0073375939 -0.0222376 -3.2100685 0 211800 -3.2100685 -3.2100685 -0.0029651822 -0.0098278173 0.0024635498 -0.0015312792 -3.2100685 0 211900 -3.2100685 -3.2100685 0.0013338781 0.001373586 0.0013937375 0.0012343109 -3.2100685 0 212000 -3.2100685 -3.2100685 -0.00014973402 0.00037875347 -0.00049633276 -0.00033162277 -3.2100685 0 212046 -3.2100685 -3.2100685 -1.1654018e-05 -2.1600197e-05 1.2561374e-05 -2.5923231e-05 -3.2100685 0 Loop time of 4.98844 on 1 procs for 445 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 = -3.21006846369 -3.2100684926 -3.2100684926 Force two-norm initial, final = 0.00038126 6.51292e-08 Force max component initial, final = 0.000370489 3.75139e-08 Final line search alpha, max atom move = 0.5 1.8757e-08 Iterations, force evaluations = 445 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4313 | 4.4313 | 4.4313 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12077 | 0.12077 | 0.12077 | 0.0 | 2.42 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.02 Other | | 0.4351 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212046 -3.2102872 -3.2102872 -0.84065825 0.19643311 -0.07171861 -2.6466893 -3.2102872 0 212100 -3.2102903 -3.2102903 -0.20497655 -0.37578438 -0.3523863 0.11324103 -3.2102903 0 212200 -3.2102903 -3.2102903 -0.0029746604 -0.0013727906 0.0026739619 -0.010225153 -3.2102903 0 212300 -3.2102903 -3.2102903 2.1083596e-05 2.7988577e-05 4.0303236e-05 -5.0410238e-06 -3.2102903 0 212400 -3.2102903 -3.2102903 3.5539328e-10 -1.6616705e-08 1.305837e-08 4.6245151e-09 -3.2102903 0 212401 -3.2102903 -3.2102903 3.5539328e-10 -1.6616705e-08 1.305837e-08 4.6245151e-09 -3.2102903 0 Loop time of 3.93811 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 = -3.21028716788 -3.21029032939 -3.21029032939 Force two-norm initial, final = 0.00395164 5.01104e-10 Force max component initial, final = 0.00383009 1.15265e-10 Final line search alpha, max atom move = 0.5 5.76326e-11 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5296 | 3.5296 | 3.5296 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050833 | 0.050833 | 0.050833 | 0.0 | 1.29 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.02 Other | | 0.3566 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212401 -3.2107464 -3.2107464 -1.7602981 0.37772945 -0.15738539 -5.5012385 -3.2107464 0 212500 -3.2107602 -3.2107602 -0.0020974069 -0.01167752 0.0064516451 -0.0010663455 -3.2107602 0 212600 -3.2107603 -3.2107603 -0.0013299663 -0.0031488589 -0.0022231834 0.0013821434 -3.2107603 0 212647 -3.2107603 -3.2107603 0.00057302585 0.00064883526 0.00062179815 0.00044844413 -3.2107603 0 Loop time of 2.74455 on 1 procs for 246 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 = -3.21074637569 -3.21076025003 -3.21076025003 Force two-norm initial, final = 0.00821065 1.50078e-06 Force max component initial, final = 0.00796042 9.38737e-07 Final line search alpha, max atom move = 1 9.38737e-07 Iterations, force evaluations = 246 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4056 | 2.4056 | 2.4056 | 0.0 | 87.65 Neigh | 0.017879 | 0.017879 | 0.017879 | 0.0 | 0.65 Comm | 0.14427 | 0.14427 | 0.14427 | 0.0 | 5.26 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.02 Other | | 0.1761 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212647 -3.2114571 -3.2114571 -2.657041 0.56047876 -0.21845981 -8.3131419 -3.2114571 0 212700 -3.2114887 -3.2114887 -0.055171249 0.17143756 -0.17615655 -0.16079476 -3.2114887 0 212800 -3.2114893 -3.2114893 0.0272978 0.021294774 0.02591328 0.034685344 -3.2114893 0 212900 -3.2114893 -3.2114893 0.0029704087 0.015411761 0.014143057 -0.020643592 -3.2114893 0 213000 -3.2114893 -3.2114893 0.00055435993 0.012730631 -0.0071783631 -0.0038891877 -3.2114893 0 213100 -3.2114893 -3.2114893 0.00027352917 0.0013245156 0.00074475894 -0.0012486871 -3.2114893 0 213200 -3.2114893 -3.2114893 0.0018696053 0.0011340221 0.0018557375 0.0026190564 -3.2114893 0 213300 -3.2114893 -3.2114893 -0.0001195958 -0.00039386738 -0.00032807856 0.00036315852 -3.2114893 0 213368 -3.2114893 -3.2114893 7.1615787e-08 -3.3802152e-06 -2.5004146e-06 6.0954771e-06 -3.2114893 0 Loop time of 8.15111 on 1 procs for 721 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 = -3.21145710898 -3.21148932608 -3.21148932608 Force two-norm initial, final = 0.0124066 2.22965e-08 Force max component initial, final = 0.0120275 8.81889e-09 Final line search alpha, max atom move = 0.5 4.40944e-09 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2708 | 7.2708 | 7.2708 | 0.0 | 89.20 Neigh | 0.0015969 | 0.0015969 | 0.0015969 | 0.0 | 0.02 Comm | 0.18522 | 0.18522 | 0.18522 | 0.0 | 2.27 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.018014 | 0.018014 | 0.018014 | 0.0 | 0.22 Other | | 0.6752 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213368 -3.2124354 -3.2124354 -3.5513909 0.72065739 -0.27719486 -11.097635 -3.2124354 0 213400 -3.2124894 -3.2124894 0.17105889 -0.037088601 1.3059669 -0.75570164 -3.2124894 0 213500 -3.2124931 -3.2124931 -0.20245383 -0.27687953 -0.054619598 -0.27586237 -3.2124931 0 213600 -3.2124936 -3.2124936 0.050656314 0.085361074 -0.042509965 0.10911783 -3.2124936 0 213700 -3.2124938 -3.2124938 0.014026385 -0.012963741 0.072691491 -0.017648594 -3.2124938 0 213800 -3.2124938 -3.2124938 0.0068317258 0.012545208 -0.003983715 0.011933685 -3.2124938 0 213900 -3.2124938 -3.2124938 -0.00012164679 -7.1635424e-05 -0.00017070699 -0.00012259794 -3.2124938 0 214000 -3.2124938 -3.2124938 1.9541904e-05 3.1292381e-05 9.5013198e-06 1.7832011e-05 -3.2124938 0 214074 -3.2124938 -3.2124938 1.0649257e-09 2.7447373e-09 1.1589104e-09 -7.0887056e-10 -3.2124938 0 Loop time of 7.98725 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 = -3.21243543419 -3.21249382922 -3.21249382922 Force two-norm initial, final = 0.0165614 2.90704e-10 Force max component initial, final = 0.0160526 5.56576e-11 Final line search alpha, max atom move = 0.5 2.78288e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2996 | 7.2996 | 7.2996 | 0.0 | 91.39 Neigh | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.02 Comm | 0.22187 | 0.22187 | 0.22187 | 0.0 | 2.78 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.022089 | 0.022089 | 0.022089 | 0.0 | 0.28 Other | | 0.4418 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214074 -3.2137006 -3.2137006 -4.4620593 0.82990803 -0.33765117 -13.878435 -3.2137006 0 214100 -3.2137834 -3.2137834 0.31640118 0.094368433 0.50665428 0.34818083 -3.2137834 0 214200 -3.2137896 -3.2137896 0.29503724 0.258187 0.17468798 0.45223674 -3.2137896 0 214300 -3.2137913 -3.2137913 0.21644842 0.3394354 0.063235658 0.24667421 -3.2137913 0 214400 -3.2137923 -3.2137923 0.10326896 0.15022447 0.020324982 0.13925744 -3.2137923 0 214500 -3.2137931 -3.2137931 0.15646179 0.24327206 -0.03216776 0.25828106 -3.2137931 0 214600 -3.2137932 -3.2137932 0.0059003203 0.0031760333 0.0089173271 0.0056076003 -3.2137932 0 214700 -3.2137932 -3.2137932 0.0017706698 0.0033072297 0.0023371623 -0.00033238253 -3.2137932 0 214781 -3.2137932 -3.2137932 -4.7175287e-07 -1.9059235e-07 -1.4950628e-06 2.7039652e-07 -3.2137932 0 Loop time of 7.92353 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 = -3.21370055597 -3.21379316532 -3.21379316532 Force two-norm initial, final = 0.0207069 1.48094e-07 Force max component initial, final = 0.0200689 2.69145e-08 Final line search alpha, max atom move = 0.5 1.34572e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2832 | 7.2832 | 7.2832 | 0.0 | 91.92 Neigh | 0.001569 | 0.001569 | 0.001569 | 0.0 | 0.02 Comm | 0.2126 | 0.2126 | 0.2126 | 0.0 | 2.68 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0017529 | 0.0017529 | 0.0017529 | 0.0 | 0.02 Other | | 0.4241 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214781 -3.2152728 -3.2152728 -5.3676501 0.90190717 -0.39007452 -16.614783 -3.2152728 0 214800 -3.2153927 -3.2153927 0.16558733 0.077960413 0.19875643 0.22004514 -3.2153927 0 214900 -3.2154072 -3.2154072 -0.14382844 -0.076954905 -0.20005521 -0.1544752 -3.2154072 0 215000 -3.2154072 -3.2154072 0.00045509005 -0.0012762934 0.0005254962 0.0021160673 -3.2154072 0 215100 -3.2154072 -3.2154072 0.00041382833 0.00034217139 0.00098473394 -8.5420327e-05 -3.2154072 0 215200 -3.2154072 -3.2154072 -6.9255804e-05 -3.4065329e-05 -3.7967073e-05 -0.00013573501 -3.2154072 0 215300 -3.2154072 -3.2154072 -5.1434261e-06 -3.0141477e-06 -3.215642e-06 -9.2004886e-06 -3.2154072 0 215399 -3.2154072 -3.2154072 -4.5240288e-10 -1.6674875e-09 -1.8399199e-09 2.1501988e-09 -3.2154072 0 Loop time of 6.91797 on 1 procs for 618 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 = -3.21527276579 -3.21540724606 -3.21540724606 Force two-norm initial, final = 0.0247849 6.79063e-12 Force max component initial, final = 0.0240169 3.10811e-12 Final line search alpha, max atom move = 1 3.10811e-12 Iterations, force evaluations = 618 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1747 | 6.1747 | 6.1747 | 0.0 | 89.26 Neigh | 0.00316 | 0.00316 | 0.00316 | 0.0 | 0.05 Comm | 0.2157 | 0.2157 | 0.2157 | 0.0 | 3.12 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.001467 | 0.001467 | 0.001467 | 0.0 | 0.02 Other | | 0.5227 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215399 -3.2171682 -3.2171682 -6.2435602 0.89386606 -0.40471465 -19.219832 -3.2171682 0 215400 -3.2171753 -3.2171753 2.869379 4.4628482 3.9182764 0.2270123 -3.2171753 0 215500 -3.2173442 -3.2173442 0.52510973 -0.37314552 0.82595946 1.1225152 -3.2173442 0 215600 -3.2173497 -3.2173497 -0.088691108 -0.11354265 0.15955541 -0.31208608 -3.2173497 0 215700 -3.2173502 -3.2173502 -0.11306046 -0.26215671 0.014513828 -0.091538502 -3.2173502 0 215800 -3.2173504 -3.2173504 -0.0036927747 -0.021866394 0.022120851 -0.01133278 -3.2173504 0 215900 -3.2173504 -3.2173504 -0.031654945 -0.022825602 -0.023216521 -0.048922713 -3.2173504 0 216000 -3.2173504 -3.2173504 -0.019660413 -0.030958904 -0.027739583 -0.00028275278 -3.2173504 0 216100 -3.2173504 -3.2173504 -0.00015018204 0.0021274063 -0.0029448734 0.00036692106 -3.2173504 0 216200 -3.2173504 -3.2173504 2.4613668e-06 6.0207857e-06 2.1501458e-05 -2.0138144e-05 -3.2173504 0 216300 -3.2173504 -3.2173504 1.5633855e-07 -6.1619632e-07 -2.7649049e-07 1.3617025e-06 -3.2173504 0 216400 -3.2173504 -3.2173504 -1.0819533e-09 -5.6050868e-10 -1.2503247e-09 -1.4350263e-09 -3.2173504 0 216445 -3.2173504 -3.2173504 -9.5843575e-10 -1.959624e-10 -5.9777535e-10 -2.0815695e-09 -3.2173504 0 Loop time of 11.4938 on 1 procs for 1046 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 = -3.21716815692 -3.21735037613 -3.21735037613 Force two-norm initial, final = 0.0286646 3.16573e-12 Force max component initial, final = 0.0277702 3.0076e-12 Final line search alpha, max atom move = 1 3.0076e-12 Iterations, force evaluations = 1046 2085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.347 | 10.347 | 10.347 | 0.0 | 90.02 Neigh | 0.037291 | 0.037291 | 0.037291 | 0.0 | 0.32 Comm | 0.31821 | 0.31821 | 0.31821 | 0.0 | 2.77 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.018682 | 0.018682 | 0.018682 | 0.0 | 0.16 Other | | 0.772 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 216445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216445 -3.219389 -3.219389 -7.0477045 0.77697989 -0.36735338 -21.55274 -3.219389 0 216500 -3.2196055 -3.2196055 -0.19271564 -0.33615691 -0.33154468 0.089554659 -3.2196055 0 216600 -3.2196207 -3.2196207 0.19585272 0.1936634 0.25890709 0.13498767 -3.2196207 0 216700 -3.2196208 -3.2196208 -0.0021687041 0.00034447716 0.0038665498 -0.010717139 -3.2196208 0 216800 -3.2196208 -3.2196208 0.00034118514 0.00027851103 0.00040808143 0.00033696297 -3.2196208 0 216816 -3.2196208 -3.2196208 2.6941546e-05 -6.9127952e-05 -6.9305617e-05 0.00021925821 -3.2196208 0 Loop time of 4.0185 on 1 procs for 371 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 = -3.21938902816 -3.21962077822 -3.21962077822 Force two-norm initial, final = 0.0321371 5.88967e-07 Force max component initial, final = 0.0311253 3.16644e-07 Final line search alpha, max atom move = 0.5 1.58322e-07 Iterations, force evaluations = 371 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5544 | 3.5544 | 3.5544 | 0.0 | 88.45 Neigh | 0.053473 | 0.053473 | 0.053473 | 0.0 | 1.33 Comm | 0.12258 | 0.12258 | 0.12258 | 0.0 | 3.05 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.017095 | 0.017095 | 0.017095 | 0.0 | 0.43 Other | | 0.2708 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 216816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216816 -3.2219084 -3.2219084 -7.6962935 0.50504859 -0.25010796 -23.343821 -3.2219084 0 216900 -3.2221791 -3.2221791 -0.12650177 1.0608617 -2.0015821 0.56121513 -3.2221791 0 217000 -3.2221828 -3.2221828 0.0091237028 0.13958993 -0.098894182 -0.013324636 -3.2221828 0 217100 -3.222183 -3.222183 -0.0421381 0.082254436 -0.11707588 -0.091592852 -3.222183 0 217200 -3.222183 -3.222183 0.015998456 -0.0079264147 0.036923182 0.018998601 -3.222183 0 217300 -3.2221831 -3.2221831 0.00023838174 -3.0704319e-06 0.00044086183 0.00027735381 -3.2221831 0 217400 -3.2221831 -3.2221831 5.7248492e-05 0.00012207526 -1.0126616e-05 5.9796834e-05 -3.2221831 0 217500 -3.2221831 -3.2221831 1.2770786e-07 2.6291881e-07 3.9128968e-09 1.1629189e-07 -3.2221831 0 217520 -3.2221831 -3.2221831 -3.9039849e-09 9.0760501e-09 -8.1539281e-09 -1.2634077e-08 -3.2221831 0 Loop time of 7.55462 on 1 procs for 704 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 = -3.22190836849 -3.22218305184 -3.22218305184 Force two-norm initial, final = 0.0348046 1.46536e-10 Force max component initial, final = 0.0336932 3.11827e-11 Final line search alpha, max atom move = 0.5 1.55913e-11 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7855 | 6.7855 | 6.7855 | 0.0 | 89.82 Neigh | 0.0046074 | 0.0046074 | 0.0046074 | 0.0 | 0.06 Comm | 0.14979 | 0.14979 | 0.14979 | 0.0 | 1.98 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 0.02 Other | | 0.6128 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217520 -3.2246451 -3.2246451 -8.0779278 0.023590879 0.012116335 -24.26949 -3.2246451 0 217600 -3.2249397 -3.2249397 0.57045461 0.37599259 -0.22925258 1.5646238 -3.2249397 0 217700 -3.2249429 -3.2249429 0.0055235357 0.025783788 0.018074595 -0.027287777 -3.2249429 0 217800 -3.2249429 -3.2249429 -0.0055106494 -0.011067525 -0.011361758 0.0058973349 -3.2249429 0 217875 -3.2249429 -3.2249429 -7.1779241e-06 -8.8925176e-06 -3.3717346e-06 -9.2695201e-06 -3.2249429 0 Loop time of 3.871 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 = -3.22464511062 -3.22494290834 -3.22494290834 Force two-norm initial, final = 0.0361866 3.18837e-07 Force max component initial, final = 0.035009 6.23838e-08 Final line search alpha, max atom move = 0.5 3.11919e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4972 | 3.4972 | 3.4972 | 0.0 | 90.34 Neigh | 0.0077198 | 0.0077198 | 0.0077198 | 0.0 | 0.20 Comm | 0.067478 | 0.067478 | 0.067478 | 0.0 | 1.74 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.02 Other | | 0.2976 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217875 -3.2274353 -3.2274353 -7.9598251 -0.70598193 0.4868317 -23.660325 -3.2274353 0 217900 -3.2276926 -3.2276926 0.5651193 0.97659709 2.0347207 -1.3159599 -3.2276926 0 218000 -3.2277166 -3.2277166 -0.020179892 0.30468174 -0.32956028 -0.035661139 -3.2277166 0 218100 -3.2277179 -3.2277179 -0.37032475 -0.51036776 -0.47050601 -0.13010049 -3.2277179 0 218200 -3.2277184 -3.2277184 -0.082350237 -0.017924844 -0.14302421 -0.08610166 -3.2277184 0 218300 -3.2277188 -3.2277188 0.015905659 0.023224732 -0.021647072 0.046139316 -3.2277188 0 218400 -3.2277188 -3.2277188 0.0013480539 0.006738488 -0.0055653271 0.0028710008 -3.2277188 0 218500 -3.2277188 -3.2277188 -0.00021048997 0.0015413095 -0.0022481919 7.5412425e-05 -3.2277188 0 218585 -3.2277188 -3.2277188 -3.545922e-07 -1.4786042e-05 9.5622757e-06 4.1599899e-06 -3.2277188 0 Loop time of 7.7171 on 1 procs for 710 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 = -3.22743530562 -3.22771879469 -3.22771879469 Force two-norm initial, final = 0.0353197 2.15306e-07 Force max component initial, final = 0.0341105 3.8781e-08 Final line search alpha, max atom move = 0.5 1.93905e-08 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0108 | 7.0108 | 7.0108 | 0.0 | 90.85 Neigh | 0.0078042 | 0.0078042 | 0.0078042 | 0.0 | 0.10 Comm | 0.15073 | 0.15073 | 0.15073 | 0.0 | 1.95 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0017548 | 0.0017548 | 0.0017548 | 0.0 | 0.02 Other | | 0.5458 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 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 : 218585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218585 -3.2300095 -3.2300095 -7.1598484 -1.6932328 1.2127213 -20.999034 -3.2300095 0 218600 -3.2301893 -3.2301893 1.2505731 0.85581715 -0.57032249 3.4662247 -3.2301893 0 218700 -3.2302295 -3.2302295 1.2729842 0.23693818 0.70699133 2.875023 -3.2302295 0 218800 -3.2302311 -3.2302311 0.047024177 0.050639736 -0.059005151 0.14943795 -3.2302311 0 218900 -3.2302311 -3.2302311 -0.0053929029 0.044509641 -0.062385029 0.0016966792 -3.2302311 0 219000 -3.2302311 -3.2302311 -0.0010957249 -0.0053629616 -0.0039207598 0.0059965467 -3.2302311 0 219077 -3.2302311 -3.2302311 6.7034192e-06 7.1326299e-06 1.4771131e-05 -1.7935035e-06 -3.2302311 0 Loop time of 5.39546 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23000953923 -3.23023113658 -3.23023113658 Force two-norm initial, final = 0.0314885 2.62296e-08 Force max component initial, final = 0.0302575 2.1274e-08 Final line search alpha, max atom move = 1 2.1274e-08 Iterations, force evaluations = 492 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9823 | 4.9823 | 4.9823 | 0.0 | 92.34 Neigh | 0.0062256 | 0.0062256 | 0.0062256 | 0.0 | 0.12 Comm | 0.10742 | 0.10742 | 0.10742 | 0.0 | 1.99 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.02 Other | | 0.2981 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 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 : 219077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219077 -3.2320183 -3.2320183 -5.5134387 -2.8538475 2.1956217 -15.88209 -3.2320183 0 219100 -3.2321239 -3.2321239 -1.3490212 0.23719943 -1.1992755 -3.0849876 -3.2321239 0 219200 -3.2321392 -3.2321392 -0.82070764 -0.93615597 -0.40939676 -1.1165702 -3.2321392 0 219300 -3.2321424 -3.2321424 -0.067221918 0.07244433 -0.29685586 0.022745776 -3.2321424 0 219400 -3.2321427 -3.2321427 0.11493667 0.11554461 0.093469319 0.13579609 -3.2321427 0 219500 -3.2321428 -3.2321428 0.011167047 0.017928686 0.029554742 -0.013982287 -3.2321428 0 219600 -3.2321428 -3.2321428 0.00015170569 8.5880669e-05 -1.2794199e-05 0.00038203059 -3.2321428 0 219700 -3.2321428 -3.2321428 1.7778527e-05 3.0769381e-05 -2.6550415e-05 4.9116614e-05 -3.2321428 0 219781 -3.2321428 -3.2321428 4.1022035e-07 3.13988e-08 -1.0274918e-07 1.3020114e-06 -3.2321428 0 Loop time of 7.61865 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23201825967 -3.23214280036 -3.23214280036 Force two-norm initial, final = 0.0242805 2.60554e-09 Force max component initial, final = 0.0228742 1.87538e-09 Final line search alpha, max atom move = 0.5 9.37692e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8509 | 6.8509 | 6.8509 | 0.0 | 89.92 Neigh | 0.01934 | 0.01934 | 0.01934 | 0.0 | 0.25 Comm | 0.13344 | 0.13344 | 0.13344 | 0.0 | 1.75 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.017883 | 0.017883 | 0.017883 | 0.0 | 0.23 Other | | 0.5968 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219781 -3.2331361 -3.2331361 -3.0883738 -3.9677766 3.3249731 -8.6223179 -3.2331361 0 219800 -3.2331681 -3.2331681 0.1000151 0.030521685 0.049993059 0.21953056 -3.2331681 0 219900 -3.233172 -3.233172 0.093940386 0.021931678 0.14873418 0.1111553 -3.233172 0 220000 -3.2331721 -3.2331721 -0.017135253 0.0059505689 -0.042019672 -0.015336656 -3.2331721 0 220100 -3.2331721 -3.2331721 -0.001905651 0.016031004 0.0089356222 -0.03068358 -3.2331721 0 220200 -3.2331721 -3.2331721 -1.0860352e-05 2.3447632e-05 -9.5480835e-05 3.9452146e-05 -3.2331721 0 220300 -3.2331721 -3.2331721 -1.0978306e-05 -2.5979488e-05 1.4292226e-06 -8.3846534e-06 -3.2331721 0 220358 -3.2331721 -3.2331721 -2.9015518e-07 -1.5154483e-07 -7.977735e-07 7.8852803e-08 -3.2331721 0 Loop time of 6.25525 on 1 procs for 577 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23313606321 -3.2331720787 -3.2331720787 Force two-norm initial, final = 0.0148824 1.26188e-09 Force max component initial, final = 0.0124143 1.14828e-09 Final line search alpha, max atom move = 1 1.14828e-09 Iterations, force evaluations = 577 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7148 | 5.7148 | 5.7148 | 0.0 | 91.36 Neigh | 0.037287 | 0.037287 | 0.037287 | 0.0 | 0.60 Comm | 0.070142 | 0.070142 | 0.070142 | 0.0 | 1.12 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.02 Other | | 0.4314 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 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 : 220358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220358 -3.2332263 -3.2332263 -0.27663728 -4.7792752 4.3463035 -0.39694014 -3.2332263 0 220400 -3.2332275 -3.2332275 0.025069801 0.038390618 0.012097101 0.024721684 -3.2332275 0 220500 -3.2332275 -3.2332275 -0.0021224122 0.0012827132 -0.0055883421 -0.0020616078 -3.2332275 0 220600 -3.2332275 -3.2332275 -0.00037809064 -0.00062181171 -1.09025e-05 -0.00050155769 -3.2332275 0 220700 -3.2332275 -3.2332275 -1.6008642e-05 4.6157477e-05 -6.9394313e-05 -2.4789091e-05 -3.2332275 0 220800 -3.2332275 -3.2332275 2.4180393e-06 1.2229229e-05 -1.7307485e-05 1.2332374e-05 -3.2332275 0 220861 -3.2332275 -3.2332275 1.9236447e-08 6.8239664e-08 -2.3934875e-08 1.3404552e-08 -3.2332275 0 Loop time of 5.42167 on 1 procs for 503 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 = -3.23322631148 -3.23322750889 -3.23322750889 Force two-norm initial, final = 0.00931844 1.3216e-10 Force max component initial, final = 0.00687998 9.82498e-11 Final line search alpha, max atom move = 0.5 4.91249e-11 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0272 | 5.0272 | 5.0272 | 0.0 | 92.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057957 | 0.057957 | 0.057957 | 0.0 | 1.07 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.02 Other | | 0.3351 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220861 -3.2324289 -3.2324289 2.2913481 -5.0949157 4.9948108 6.9741492 -3.2324289 0 220900 -3.2324508 -3.2324508 0.06824925 0.20050281 -0.042945013 0.047189953 -3.2324508 0 221000 -3.2324519 -3.2324519 -0.043556289 -0.078394003 -0.029668161 -0.022606703 -3.2324519 0 221100 -3.2324519 -3.2324519 -0.0022682351 -0.0021819029 0.0018898515 -0.006512654 -3.2324519 0 221200 -3.2324519 -3.2324519 0.0001603766 -0.0006994832 0.0014336698 -0.00025305679 -3.2324519 0 221300 -3.2324519 -3.2324519 -2.0963171e-05 -3.7816613e-05 -3.41861e-05 9.1131984e-06 -3.2324519 0 221392 -3.2324519 -3.2324519 -5.5442213e-06 -4.3026397e-06 -1.875459e-05 6.4245653e-06 -3.2324519 0 Loop time of 5.74625 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 = -3.232428912 -3.23245193251 -3.23245193251 Force two-norm initial, final = 0.0146305 2.97779e-08 Force max component initial, final = 0.0100395 2.69964e-08 Final line search alpha, max atom move = 1 2.69964e-08 Iterations, force evaluations = 531 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2682 | 5.2682 | 5.2682 | 0.0 | 91.68 Neigh | 0.017824 | 0.017824 | 0.017824 | 0.0 | 0.31 Comm | 0.091707 | 0.091707 | 0.091707 | 0.0 | 1.60 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.02 Other | | 0.367 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221392 -3.2310522 -3.2310522 4.2570598 0.82143096 -0.18339625 12.133145 -3.2310522 0 221400 -3.2310967 -3.2310967 -3.147799 -4.0873987 -3.0814563 -2.2745422 -3.2310967 0 221500 -3.2311161 -3.2311161 0.14509009 0.34727107 0.37178099 -0.28378177 -3.2311161 0 221600 -3.2311162 -3.2311162 -0.026741939 -0.046259595 -0.055249458 0.021283237 -3.2311162 0 221700 -3.2311162 -3.2311162 0.00039419348 0.0015055417 0.00058895341 -0.00091191468 -3.2311162 0 221751 -3.2311162 -3.2311162 4.7504658e-08 -6.7826839e-07 2.4519348e-06 -1.6311524e-06 -3.2311162 0 Loop time of 3.89646 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 = -3.23105215607 -3.23111622118 -3.23111622118 Force two-norm initial, final = 0.0181703 7.2267e-08 Force max component initial, final = 0.0174681 1.79377e-08 Final line search alpha, max atom move = 0.5 8.96883e-09 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4738 | 3.4738 | 3.4738 | 0.0 | 89.15 Neigh | 0.053532 | 0.053532 | 0.053532 | 0.0 | 1.37 Comm | 0.099618 | 0.099618 | 0.099618 | 0.0 | 2.56 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.02 Other | | 0.2686 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221751 -3.2295333 -3.2295333 4.7002857 -4.4318208 4.5186977 14.01398 -3.2295333 0 221800 -3.2296168 -3.2296168 -0.069848178 0.30316297 -0.51849262 0.0057851153 -3.2296168 0 221900 -3.2296182 -3.2296182 0.032580326 0.025116408 0.021436453 0.051188118 -3.2296182 0 222000 -3.2296183 -3.2296183 -0.0018120262 -0.0018866998 -0.0028928626 -0.00065651609 -3.2296183 0 222100 -3.2296183 -3.2296183 0.0001579333 0.0002494672 0.00096563498 -0.00074130227 -3.2296183 0 222106 -3.2296183 -3.2296183 -4.1746954e-06 -2.4310469e-06 -5.2438681e-06 -4.8491711e-06 -3.2296183 0 Loop time of 3.85056 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 = -3.22953333603 -3.22961825687 -3.22961825687 Force two-norm initial, final = 0.0228308 1.11279e-07 Force max component initial, final = 0.0201804 2.47662e-08 Final line search alpha, max atom move = 0.5 1.23831e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4615 | 3.4615 | 3.4615 | 0.0 | 89.90 Neigh | 0.020894 | 0.020894 | 0.020894 | 0.0 | 0.54 Comm | 0.13192 | 0.13192 | 0.13192 | 0.0 | 3.43 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.01704 | 0.01704 | 0.01704 | 0.0 | 0.44 Other | | 0.219 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 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 : 222106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222106 -3.227861 -3.227861 5.3447214 -3.9735583 4.203257 15.804465 -3.227861 0 222200 -3.2279627 -3.2279627 0.51930473 0.24707064 0.782354 0.52848956 -3.2279627 0 222300 -3.227966 -3.227966 0.22597489 0.18745772 0.52079024 -0.03032329 -3.227966 0 222400 -3.2279667 -3.2279667 -0.12556618 -0.20010231 -0.07269808 -0.10389814 -3.2279667 0 222500 -3.2279668 -3.2279668 0.036346246 0.02758605 0.099015889 -0.017563199 -3.2279668 0 222600 -3.2279668 -3.2279668 -0.0013023952 -0.001261452 -0.00051728714 -0.0021284465 -3.2279668 0 222700 -3.2279668 -3.2279668 -0.00040904827 -0.00084831173 -0.00071679042 0.00033795735 -3.2279668 0 222800 -3.2279668 -3.2279668 0.00011826388 0.00013147896 5.8752575e-05 0.0001645601 -3.2279668 0 222812 -3.2279668 -3.2279668 1.3558639e-08 -5.8413169e-07 9.8979288e-07 -3.6498528e-07 -3.2279668 0 Loop time of 7.65252 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22786098424 -3.22796680738 -3.22796680738 Force two-norm initial, final = 0.0250265 1.63536e-08 Force max component initial, final = 0.0227645 3.47765e-09 Final line search alpha, max atom move = 0.5 1.73883e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8926 | 6.8926 | 6.8926 | 0.0 | 90.07 Neigh | 0.020123 | 0.020123 | 0.020123 | 0.0 | 0.26 Comm | 0.15356 | 0.15356 | 0.15356 | 0.0 | 2.01 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.02 Other | | 0.5843 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 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 : 222812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222812 -3.2262747 -3.2262747 5.2560614 -3.3727624 3.6479896 15.492957 -3.2262747 0 222900 -3.2263748 -3.2263748 -0.79089134 -1.2320395 -0.58131738 -0.55931712 -3.2263748 0 223000 -3.2263755 -3.2263755 0.030690447 0.026489764 -0.080332872 0.14591445 -3.2263755 0 223100 -3.2263755 -3.2263755 0.045005004 0.020873839 0.092662872 0.021478302 -3.2263755 0 223200 -3.2263755 -3.2263755 -0.021281666 -0.030701263 -0.025340077 -0.0078036582 -3.2263755 0 223300 -3.2263756 -3.2263756 -0.0026466721 -0.0049934981 -0.0026894668 -0.00025705143 -3.2263756 0 223400 -3.2263756 -3.2263756 -6.0818445e-05 -0.00015123134 -6.2678072e-05 3.1454076e-05 -3.2263756 0 223483 -3.2263756 -3.2263756 -1.1447165e-05 -1.4429186e-05 -4.1541413e-05 2.1629104e-05 -3.2263756 0 Loop time of 7.24893 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 = -3.22627471244 -3.22637555134 -3.22637555134 Force two-norm initial, final = 0.0242093 7.57477e-08 Force max component initial, final = 0.0223225 5.98678e-08 Final line search alpha, max atom move = 1 5.98678e-08 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.577 | 6.577 | 6.577 | 0.0 | 90.73 Neigh | 0.053471 | 0.053471 | 0.053471 | 0.0 | 0.74 Comm | 0.11919 | 0.11919 | 0.11919 | 0.0 | 1.64 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0015085 | 0.0015085 | 0.0015085 | 0.0 | 0.02 Other | | 0.4976 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24966 ave 24966 max 24966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24966 Ave neighs/atom = 215.224 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223483 -3.224898 -3.224898 4.6875012 -2.7092779 2.988518 13.783264 -3.224898 0 223500 -3.2249669 -3.2249669 -0.26086634 0.71325158 -0.42280608 -1.0730445 -3.2249669 0 223600 -3.2249778 -3.2249778 -0.028206245 -0.15979017 -0.13547052 0.21064195 -3.2249778 0 223700 -3.2249778 -3.2249778 -0.013653666 -0.040824375 0.0022301358 -0.002366759 -3.2249778 0 223800 -3.2249778 -3.2249778 0.0027084687 0.0023483958 0.0035952707 0.0021817397 -3.2249778 0 223900 -3.2249778 -3.2249778 -0.00082334805 -0.00015307912 -0.000930561 -0.001386404 -3.2249778 0 224000 -3.2249778 -3.2249778 1.8953018e-05 9.8756149e-05 8.3598274e-05 -0.00012549537 -3.2249778 0 224100 -3.2249778 -3.2249778 4.0360227e-05 3.6765822e-05 7.2223322e-05 1.2091538e-05 -3.2249778 0 224189 -3.2249778 -3.2249778 2.6768916e-10 -1.6756896e-07 9.4950308e-08 7.3421716e-08 -3.2249778 0 Loop time of 7.73394 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22489795212 -3.22497783144 -3.22497783144 Force two-norm initial, final = 0.0213742 1.40608e-08 Force max component initial, final = 0.0198651 2.87981e-09 Final line search alpha, max atom move = 0.5 1.43991e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0051 | 7.0051 | 7.0051 | 0.0 | 90.58 Neigh | 0.054299 | 0.054299 | 0.054299 | 0.0 | 0.70 Comm | 0.15075 | 0.15075 | 0.15075 | 0.0 | 1.95 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0016789 | 0.0016789 | 0.0016789 | 0.0 | 0.02 Other | | 0.5218 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 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 : 224189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224189 -3.2237938 -3.2237938 3.8131043 -2.0551445 2.2894642 11.204993 -3.2237938 0 224200 -3.2238363 -3.2238363 -0.32748212 0.072247869 -0.45733348 -0.59736074 -3.2238363 0 224300 -3.2238465 -3.2238465 0.57102738 0.8053447 0.41598298 0.49175445 -3.2238465 0 224400 -3.2238471 -3.2238471 -0.047962176 -0.051120233 -0.10492494 0.012158649 -3.2238471 0 224500 -3.2238472 -3.2238472 -0.00211983 -0.00065057016 0.016978009 -0.022686929 -3.2238472 0 224600 -3.2238472 -3.2238472 -0.0068530646 -0.0044316255 -0.0075295726 -0.0085979958 -3.2238472 0 224700 -3.2238472 -3.2238472 0.00021205286 0.00015837722 0.0001194586 0.00035832276 -3.2238472 0 224774 -3.2238472 -3.2238472 5.0987645e-05 4.8629704e-05 2.2212708e-05 8.2120523e-05 -3.2238472 0 Loop time of 6.43566 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22379377971 -3.22384717423 -3.22384717423 Force two-norm initial, final = 0.0172978 1.47265e-07 Force max component initial, final = 0.0161537 1.18387e-07 Final line search alpha, max atom move = 1 1.18387e-07 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6677 | 5.6677 | 5.6677 | 0.0 | 88.07 Neigh | 0.037249 | 0.037249 | 0.037249 | 0.0 | 0.58 Comm | 0.2256 | 0.2256 | 0.2256 | 0.0 | 3.51 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 0.02 Other | | 0.5034 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 224774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224774 -3.2229904 -3.2229904 2.80576 -1.4257432 1.6183094 8.2247139 -3.2229904 0 224800 -3.2230176 -3.2230176 0.23318934 -0.16158188 -0.23788073 1.0990306 -3.2230176 0 224900 -3.2230193 -3.2230193 0.037310494 0.025469936 0.021512842 0.064948703 -3.2230193 0 225000 -3.2230194 -3.2230194 -0.001062429 -0.038305101 -0.017202599 0.052320414 -3.2230194 0 225100 -3.2230195 -3.2230195 -0.026385869 -0.014713157 -0.013531984 -0.050912467 -3.2230195 0 225200 -3.2230195 -3.2230195 9.512202e-05 -0.0022461917 0.0019725887 0.00055896908 -3.2230195 0 225300 -3.2230195 -3.2230195 0.00031350068 -0.00062748057 8.0654083e-05 0.0014873285 -3.2230195 0 225400 -3.2230195 -3.2230195 0.00041727139 0.00094798325 -0.00027669284 0.00058052377 -3.2230195 0 225500 -3.2230195 -3.2230195 0.00013321272 0.00038060921 -0.00059757458 0.00061660354 -3.2230195 0 225600 -3.2230195 -3.2230195 1.0113315e-05 2.3044719e-05 -1.693232e-06 8.9884578e-06 -3.2230195 0 225700 -3.2230195 -3.2230195 4.6171903e-08 2.2207568e-07 1.0753615e-07 -1.9109611e-07 -3.2230195 0 225730 -3.2230195 -3.2230195 8.2796051e-09 1.392614e-08 1.0711368e-08 2.0130751e-10 -3.2230195 0 Loop time of 10.3915 on 1 procs for 956 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22299036668 -3.22301945312 -3.22301945312 Force two-norm initial, final = 0.0126585 3.27827e-11 Force max component initial, final = 0.01186 2.00855e-11 Final line search alpha, max atom move = 1 2.00855e-11 Iterations, force evaluations = 956 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4789 | 9.4789 | 9.4789 | 0.0 | 91.22 Neigh | 0.019417 | 0.019417 | 0.019417 | 0.0 | 0.19 Comm | 0.268 | 0.268 | 0.268 | 0.0 | 2.58 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.01855 | 0.01855 | 0.01855 | 0.0 | 0.18 Other | | 0.6062 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225730 -3.2224987 -3.2224987 1.7294952 -0.84488088 0.97100363 5.0623629 -3.2224987 0 225800 -3.2225097 -3.2225097 -0.033605047 -0.10478563 0.042539617 -0.038569132 -3.2225097 0 225900 -3.2225098 -3.2225098 -0.0045241562 -0.0030280622 -0.0045682117 -0.0059761948 -3.2225098 0 226000 -3.2225098 -3.2225098 2.8581552e-05 2.3181923e-05 2.7701658e-05 3.4861075e-05 -3.2225098 0 226002 -3.2225098 -3.2225098 -1.3027262e-05 -1.7811043e-06 -1.0032176e-06 -3.6297465e-05 -3.2225098 0 Loop time of 2.94178 on 1 procs for 272 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22249865833 -3.222509816 -3.222509816 Force two-norm initial, final = 0.00777619 7.43035e-08 Force max component initial, final = 0.00730118 5.23496e-08 Final line search alpha, max atom move = 0.5 2.61748e-08 Iterations, force evaluations = 272 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6904 | 2.6904 | 2.6904 | 0.0 | 91.45 Neigh | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 0.05 Comm | 0.06247 | 0.06247 | 0.06247 | 0.0 | 2.12 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.02 Other | | 0.1867 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226002 -3.2223219 -3.2223219 0.63186824 -0.29651285 0.35146152 1.840656 -3.2223219 0 226100 -3.2223234 -3.2223234 0.019912536 0.056926511 0.048166599 -0.045355501 -3.2223234 0 226200 -3.2223234 -3.2223234 0.0010119668 0.00087459481 -0.00026667472 0.0024279803 -3.2223234 0 226300 -3.2223234 -3.2223234 0.0022186169 -0.00031169165 0.0045645778 0.0024029645 -3.2223234 0 226400 -3.2223234 -3.2223234 7.8454734e-05 -0.00043203921 0.00017102815 0.00049637526 -3.2223234 0 226410 -3.2223234 -3.2223234 5.1276616e-05 7.6774258e-05 -0.00018014299 0.00025719858 -3.2223234 0 Loop time of 4.45508 on 1 procs for 408 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22232191949 -3.22232342478 -3.22232342478 Force two-norm initial, final = 0.00282514 4.67476e-07 Force max component initial, final = 0.00265498 3.70985e-07 Final line search alpha, max atom move = 1 3.70985e-07 Iterations, force evaluations = 408 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.071 | 4.071 | 4.071 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19181 | 0.19181 | 0.19181 | 0.0 | 4.31 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.00 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.02 Other | | 0.1911 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226410 -3.2224605 -3.2224605 -0.44753335 0.22498039 -0.24286523 -1.3247152 -3.2224605 0 226500 -3.2224613 -3.2224613 0.015823713 0.0039783963 0.015396902 0.028095841 -3.2224613 0 226600 -3.2224613 -3.2224613 -0.0032010809 -0.0032456558 -0.0027736658 -0.003583921 -3.2224613 0 226700 -3.2224613 -3.2224613 0.0029935148 0.0046656035 0.0031938247 0.0011211162 -3.2224613 0 226800 -3.2224613 -3.2224613 -8.9814758e-05 -5.2059377e-05 -9.7099985e-05 -0.00012028491 -3.2224613 0 226900 -3.2224613 -3.2224613 6.3634654e-05 5.2118112e-05 5.8678665e-05 8.0107185e-05 -3.2224613 0 227000 -3.2224613 -3.2224613 -1.4115843e-05 -1.963285e-05 -1.2260652e-05 -1.0454027e-05 -3.2224613 0 227100 -3.2224613 -3.2224613 8.0052113e-06 9.9376159e-06 1.0047388e-05 4.0306302e-06 -3.2224613 0 227116 -3.2224613 -3.2224613 5.3447181e-10 2.5898257e-08 -1.6522988e-08 -7.7718532e-09 -3.2224613 0 Loop time of 7.69253 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22246050616 -3.22246129661 -3.22246129661 Force two-norm initial, final = 0.00203279 1.10891e-09 Force max component initial, final = 0.00191086 2.23667e-10 Final line search alpha, max atom move = 0.5 1.11834e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8879 | 6.8879 | 6.8879 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13299 | 0.13299 | 0.13299 | 0.0 | 1.73 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.017908 | 0.017908 | 0.017908 | 0.0 | 0.23 Other | | 0.6535 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227116 -3.2229137 -3.2229137 -1.5116033 0.73289901 -0.82873564 -4.4389732 -3.2229137 0 227200 -3.2229224 -3.2229224 -0.11107553 -0.16009726 -0.18459318 0.011463836 -3.2229224 0 227300 -3.2229226 -3.2229226 -0.038138378 -0.01295721 0.003881144 -0.10533907 -3.2229226 0 227400 -3.2229226 -3.2229226 0.010034807 0.018988107 0.017543274 -0.0064269615 -3.2229226 0 227500 -3.2229226 -3.2229226 -0.0030922051 -0.00072332884 -0.0057056507 -0.0028476357 -3.2229226 0 227600 -3.2229226 -3.2229226 -0.00071878345 -0.00044555787 -0.00071952827 -0.0009912642 -3.2229226 0 227681 -3.2229226 -3.2229226 3.8048524e-07 6.3760421e-07 6.1835902e-08 4.4201563e-07 -3.2229226 0 Loop time of 6.15118 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22291369571 -3.22292259628 -3.22292259628 Force two-norm initial, final = 0.00680747 1.48912e-09 Force max component initial, final = 0.00640288 9.19591e-10 Final line search alpha, max atom move = 1 9.19591e-10 Iterations, force evaluations = 565 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5454 | 5.5454 | 5.5454 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14633 | 0.14633 | 0.14633 | 0.0 | 2.38 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.02 Other | | 0.458 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227681 -3.2236783 -3.2236783 -2.5135074 1.2323352 -1.4070749 -7.3657824 -3.2236783 0 227700 -3.2237 -3.2237 -0.04472102 0.19201561 0.32248175 -0.64866042 -3.2237 0 227800 -3.223703 -3.223703 0.0090701682 -0.14761143 0.10991506 0.064906878 -3.223703 0 227900 -3.2237032 -3.2237032 -0.0051610097 0.00050635434 -0.013107141 -0.0028822425 -3.2237032 0 228000 -3.2237032 -3.2237032 -0.0074279655 -0.0057913086 -0.0063103272 -0.010182261 -3.2237032 0 228098 -3.2237032 -3.2237032 0.0001003563 0.00026930037 0.00056033505 -0.0005285665 -3.2237032 0 Loop time of 4.563 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22367827667 -3.22370321838 -3.22370321838 Force two-norm initial, final = 0.0113095 1.28282e-06 Force max component initial, final = 0.0106235 8.08036e-07 Final line search alpha, max atom move = 1 8.08036e-07 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1433 | 4.1433 | 4.1433 | 0.0 | 90.80 Neigh | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.03 Comm | 0.10268 | 0.10268 | 0.10268 | 0.0 | 2.25 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.00 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.02 Other | | 0.3143 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 228098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228098 -3.2247432 -3.2247432 -3.4237911 1.7520205 -1.9866731 -10.036721 -3.2247432 0 228100 -3.2247458 -3.2247458 -1.204112 -1.9388693 -1.6082172 -0.065249607 -3.2247458 0 228200 -3.2247896 -3.2247896 0.1769762 0.24241935 0.22483075 0.063678489 -3.2247896 0 228300 -3.2247902 -3.2247902 -0.03401932 0.0031007942 -0.10013263 -0.0050261244 -3.2247902 0 228400 -3.2247903 -3.2247903 -0.020144463 0.0073234951 -0.085362507 0.017605622 -3.2247903 0 228500 -3.2247903 -3.2247903 -0.0072998425 0.012112063 -0.02151544 -0.01249615 -3.2247903 0 228600 -3.2247903 -3.2247903 0.0084334441 0.005177874 0.012337973 0.0077844856 -3.2247903 0 228700 -3.2247903 -3.2247903 -0.0010461336 0.00071867376 -0.004992256 0.0011351815 -3.2247903 0 228800 -3.2247903 -3.2247903 0.00015316516 0.0003932535 -0.00019737845 0.00026362043 -3.2247903 0 228900 -3.2247903 -3.2247903 3.2285844e-05 0.0002934536 8.0179942e-05 -0.00027677601 -3.2247903 0 229000 -3.2247903 -3.2247903 1.6093286e-05 0.00018540938 0.00013866638 -0.00027579591 -3.2247903 0 229097 -3.2247903 -3.2247903 -4.2298969e-06 4.3502914e-06 0.00016710523 -0.00018414522 -3.2247903 0 Loop time of 11.0029 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22474323973 -3.22479025911 -3.22479025911 Force two-norm initial, final = 0.0154474 4.22923e-07 Force max component initial, final = 0.0144733 2.65549e-07 Final line search alpha, max atom move = 1 2.65549e-07 Iterations, force evaluations = 999 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.034 | 10.034 | 10.034 | 0.0 | 91.19 Neigh | 0.019484 | 0.019484 | 0.019484 | 0.0 | 0.18 Comm | 0.1979 | 0.1979 | 0.1979 | 0.0 | 1.80 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.00 Modify | 0.01857 | 0.01857 | 0.01857 | 0.0 | 0.17 Other | | 0.7328 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229097 -3.226081 -3.226081 -4.1778958 2.2984836 -2.5610288 -12.271142 -3.226081 0 229100 -3.2260892 -3.2260892 3.2422621 -6.6127045 5.4277492 10.911742 -3.2260892 0 229200 -3.2261519 -3.2261519 -0.10437732 -0.12220595 -0.080811464 -0.11011455 -3.2261519 0 229300 -3.2261522 -3.2261522 0.041832271 0.066788139 0.088690629 -0.029981955 -3.2261522 0 229400 -3.2261523 -3.2261523 0.0062409423 0.0054522928 -0.017848073 0.031118607 -3.2261523 0 229500 -3.2261524 -3.2261524 0.0070008958 0.002416164 0.0059448454 0.012641678 -3.2261524 0 229600 -3.2261524 -3.2261524 0.00041125032 0.00026921276 0.00057039556 0.00039414265 -3.2261524 0 229629 -3.2261524 -3.2261524 1.2826244e-05 -4.4954264e-05 2.9636967e-05 5.3796029e-05 -3.2261524 0 Loop time of 5.93176 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22608098901 -3.22615236306 -3.22615236306 Force two-norm initial, final = 0.018965 1.151e-07 Force max component initial, final = 0.0176914 7.75606e-08 Final line search alpha, max atom move = 1 7.75606e-08 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4717 | 5.4717 | 5.4717 | 0.0 | 92.24 Neigh | 0.0194 | 0.0194 | 0.0194 | 0.0 | 0.33 Comm | 0.11754 | 0.11754 | 0.11754 | 0.0 | 1.98 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0014532 | 0.0014532 | 0.0014532 | 0.0 | 0.02 Other | | 0.3214 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229629 -3.2276314 -3.2276314 -4.6945827 2.8552379 -3.1139865 -13.824999 -3.2276314 0 229700 -3.227719 -3.227719 0.5431173 0.67172347 0.02475072 0.93287769 -3.227719 0 229800 -3.2277228 -3.2277228 -0.26161992 -0.037010776 -0.35275403 -0.39509496 -3.2277228 0 229900 -3.2277231 -3.2277231 0.046142865 -0.027007627 0.095900789 0.069535433 -3.2277231 0 230000 -3.2277232 -3.2277232 0.0091134826 0.018304764 0.012787287 -0.0037516033 -3.2277232 0 230100 -3.2277232 -3.2277232 0.00016156269 -0.028574371 -0.0095634717 0.03862253 -3.2277232 0 230200 -3.2277232 -3.2277232 -0.0068892104 -0.001500615 -0.0015782356 -0.017588781 -3.2277232 0 230300 -3.2277232 -3.2277232 0.0032422817 0.0037260215 0.0028582994 0.0031425243 -3.2277232 0 230386 -3.2277232 -3.2277232 1.3574251e-05 0.00010029539 -3.0128553e-05 -2.9444078e-05 -3.2277232 0 Loop time of 8.35387 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22763140669 -3.22772319294 -3.22772319294 Force two-norm initial, final = 0.0215081 2.30422e-07 Force max component initial, final = 0.0199262 1.44499e-07 Final line search alpha, max atom move = 0.5 7.22494e-08 Iterations, force evaluations = 757 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5504 | 7.5504 | 7.5504 | 0.0 | 90.38 Neigh | 0.02104 | 0.02104 | 0.02104 | 0.0 | 0.25 Comm | 0.20212 | 0.20212 | 0.20212 | 0.0 | 2.42 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0019305 | 0.0019305 | 0.0019305 | 0.0 | 0.02 Other | | 0.5781 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 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 : 230386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230386 -3.2292811 -3.2292811 -4.8402048 3.3916508 -3.615506 -14.296759 -3.2292811 0 230400 -3.2293621 -3.2293621 -0.22595582 -2.0113817 -0.80193331 2.1354475 -3.2293621 0 230500 -3.2293781 -3.2293781 0.23140574 -0.18913993 0.63475991 0.24859723 -3.2293781 0 230600 -3.2293801 -3.2293801 -0.0088767173 0.14123694 -0.14625119 -0.021615908 -3.2293801 0 230700 -3.2293802 -3.2293802 0.0066935782 -0.038069485 0.039299599 0.018850621 -3.2293802 0 230800 -3.2293802 -3.2293802 -0.0062934249 -0.026505417 -0.023295082 0.030920224 -3.2293802 0 230900 -3.2293802 -3.2293802 0.00012170057 0.00014125303 0.00014409958 7.9749087e-05 -3.2293802 0 231000 -3.2293802 -3.2293802 -1.1119566e-06 -4.8758032e-07 -5.3813855e-07 -2.310151e-06 -3.2293802 0 231090 -3.2293802 -3.2293802 5.9854701e-09 -5.073947e-09 -4.6363449e-09 2.7666702e-08 -3.2293802 0 Loop time of 7.73601 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22928109475 -3.2293802313 -3.2293802313 Force two-norm initial, final = 0.0225027 1.15035e-10 Force max component initial, final = 0.0205999 3.98668e-11 Final line search alpha, max atom move = 0.5 1.99334e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1246 | 7.1246 | 7.1246 | 0.0 | 92.10 Neigh | 0.021023 | 0.021023 | 0.021023 | 0.0 | 0.27 Comm | 0.15003 | 0.15003 | 0.15003 | 0.0 | 1.94 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.001689 | 0.001689 | 0.001689 | 0.0 | 0.02 Other | | 0.4384 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 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 : 231090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231090 -3.2308385 -3.2308385 -4.4252321 3.8627281 -3.9870685 -13.151356 -3.2308385 0 231100 -3.2309036 -3.2309036 -5.6640781 -10.561337 -6.2644905 -0.16640636 -3.2309036 0 231200 -3.2309227 -3.2309227 0.040403303 0.18406781 -0.074308414 0.011450511 -3.2309227 0 231300 -3.2309229 -3.2309229 -0.023542263 -0.04047932 -0.040468877 0.010321409 -3.2309229 0 231400 -3.2309229 -3.2309229 -0.001163551 0.035506746 -0.02980428 -0.0091931197 -3.2309229 0 231500 -3.2309229 -3.2309229 -0.00041071877 -0.00099497872 0.00038076333 -0.00061794091 -3.2309229 0 231600 -3.2309229 -3.2309229 0.0014004295 0.0026142753 0.00013825053 0.0014487625 -3.2309229 0 231654 -3.2309229 -3.2309229 -9.7302169e-05 5.3429726e-05 0.00015897086 -0.00050430709 -3.2309229 0 Loop time of 6.21915 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23083850941 -3.23092287621 -3.23092287621 Force two-norm initial, final = 0.0212017 7.69953e-07 Force max component initial, final = 0.0189439 7.26478e-07 Final line search alpha, max atom move = 1 7.26478e-07 Iterations, force evaluations = 564 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5418 | 5.5418 | 5.5418 | 0.0 | 89.11 Neigh | 0.053664 | 0.053664 | 0.053664 | 0.0 | 0.86 Comm | 0.1593 | 0.1593 | 0.1593 | 0.0 | 2.56 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.017673 | 0.017673 | 0.017673 | 0.0 | 0.28 Other | | 0.4465 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231654 -3.2320243 -3.2320243 -3.2382187 4.1909831 -4.1194944 -9.7861449 -3.2320243 0 231700 -3.2320677 -3.2320677 0.040594268 -0.66106186 1.1656257 -0.38278103 -3.2320677 0 231800 -3.2320711 -3.2320711 0.26698686 -0.043247693 0.63835425 0.20585401 -3.2320711 0 231900 -3.2320713 -3.2320713 -0.031187004 -0.03408674 -0.0094528454 -0.050021425 -3.2320713 0 232000 -3.2320713 -3.2320713 0.010649973 0.032123651 0.0075503389 -0.0077240715 -3.2320713 0 232100 -3.2320713 -3.2320713 -0.00086777682 -0.010499173 0.0096048395 -0.0017089971 -3.2320713 0 232200 -3.2320713 -3.2320713 -4.533132e-05 0.00044733015 -0.00054080173 -4.2522374e-05 -3.2320713 0 232300 -3.2320713 -3.2320713 0.00010483282 -0.00026563126 0.00046692734 0.00011320238 -3.2320713 0 232341 -3.2320713 -3.2320713 -0.0001341123 -0.00091203236 0.0002676257 0.00024206975 -3.2320713 0 Loop time of 7.58302 on 1 procs for 687 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23202433546 -3.23207133911 -3.23207133911 Force two-norm initial, final = 0.0168902 1.4173e-06 Force max component initial, final = 0.0140927 1.31288e-06 Final line search alpha, max atom move = 1 1.31288e-06 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9677 | 6.9677 | 6.9677 | 0.0 | 91.89 Neigh | 0.019433 | 0.019433 | 0.019433 | 0.0 | 0.26 Comm | 0.13291 | 0.13291 | 0.13291 | 0.0 | 1.75 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0017176 | 0.0017176 | 0.0017176 | 0.0 | 0.02 Other | | 0.461 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232341 -3.2325086 -3.2325086 -1.1888612 4.219666 -3.9116508 -3.8745988 -3.2325086 0 232400 -3.2325163 -3.2325163 -0.14260784 -0.27131479 -0.13072352 -0.025785205 -3.2325163 0 232500 -3.2325166 -3.2325166 -0.053509571 0.073706321 -0.10245085 -0.13178419 -3.2325166 0 232600 -3.2325167 -3.2325167 0.0337498 0.028992089 0.047850842 0.02440647 -3.2325167 0 232700 -3.2325167 -3.2325167 0.0046691103 0.005302961 0.0052269565 0.0034774135 -3.2325167 0 232800 -3.2325167 -3.2325167 -0.00039851242 -0.0008345762 -9.2887055e-05 -0.00026807399 -3.2325167 0 232900 -3.2325167 -3.2325167 4.2128212e-06 1.5157954e-05 -4.9595066e-07 -2.0235403e-06 -3.2325167 0 233000 -3.2325167 -3.2325167 9.0977596e-09 2.0860527e-08 -1.6906484e-08 2.3339235e-08 -3.2325167 0 233046 -3.2325167 -3.2325167 1.0958961e-09 7.3975193e-08 -1.7655327e-08 -5.3032178e-08 -3.2325167 0 Loop time of 7.73971 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 = -3.23250858674 -3.23251669538 -3.23251669538 Force two-norm initial, final = 0.0101072 1.41899e-10 Force max component initial, final = 0.00607547 1.06483e-10 Final line search alpha, max atom move = 0.5 5.32415e-11 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9015 | 6.9015 | 6.9015 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25115 | 0.25115 | 0.25115 | 0.0 | 3.24 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0016925 | 0.0016925 | 0.0016925 | 0.0 | 0.02 Other | | 0.5851 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233046 -3.2320265 -3.2320265 1.5717668 3.8337362 -3.316521 4.198085 -3.2320265 0 233100 -3.2320349 -3.2320349 -0.010374131 0.0080077992 -0.010126437 -0.029003755 -3.2320349 0 233200 -3.232035 -3.232035 0.00024067612 0.00096497798 0.0043665717 -0.0046095214 -3.232035 0 233300 -3.232035 -3.232035 -0.00032830331 8.0022523e-05 0.00035439077 -0.0014193232 -3.232035 0 233400 -3.232035 -3.232035 3.9966351e-08 3.4529948e-07 -3.9241102e-07 1.6701059e-07 -3.232035 0 233401 -3.232035 -3.232035 3.9966351e-08 3.4529948e-07 -3.9241102e-07 1.6701059e-07 -3.232035 0 Loop time of 3.92954 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 = -3.23202650226 -3.23203497025 -3.23203497025 Force two-norm initial, final = 0.00962275 6.55909e-08 Force max component initial, final = 0.006044 1.44156e-08 Final line search alpha, max atom move = 0.5 7.2078e-09 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5205 | 3.5205 | 3.5205 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086964 | 0.086964 | 0.086964 | 0.0 | 2.21 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.02 Other | | 0.321 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 233401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233401 -3.2305341 -3.2305341 4.5486777 3.0084197 -2.4174393 13.055053 -3.2305341 0 233500 -3.2306078 -3.2306078 -0.014127583 -0.034512454 -0.031110642 0.023240347 -3.2306078 0 233600 -3.230608 -3.230608 -0.0069043929 0.015999504 -0.044940344 0.0082276617 -3.230608 0 233700 -3.2306081 -3.2306081 -0.040158176 -0.040745445 -0.02340962 -0.056319462 -3.2306081 0 233800 -3.2306081 -3.2306081 0.0076327328 0.007673199 0.0056242018 0.0096007976 -3.2306081 0 233900 -3.2306081 -3.2306081 0.0090939801 0.0025681228 0.0067056083 0.018008209 -3.2306081 0 234000 -3.2306081 -3.2306081 -0.0070927594 -0.007933973 -0.008246228 -0.0050980771 -3.2306081 0 234100 -3.2306081 -3.2306081 0.002347717 0.0065528276 0.0032851131 -0.0027947897 -3.2306081 0 234200 -3.2306081 -3.2306081 -1.2435995e-05 0.00083635023 0.00013729686 -0.0010109551 -3.2306081 0 234240 -3.2306081 -3.2306081 0.00055509758 0.00060697237 0.00021817068 0.00084014967 -3.2306081 0 Loop time of 9.25679 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23053410216 -3.23060814386 -3.23060814386 Force two-norm initial, final = 0.0202818 1.53753e-06 Force max component initial, final = 0.018797 1.20959e-06 Final line search alpha, max atom move = 1 1.20959e-06 Iterations, force evaluations = 839 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.217 | 8.217 | 8.217 | 0.0 | 88.77 Neigh | 0.020968 | 0.020968 | 0.020968 | 0.0 | 0.23 Comm | 0.25512 | 0.25512 | 0.25512 | 0.0 | 2.76 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.02232 | 0.02232 | 0.02232 | 0.0 | 0.24 Other | | 0.7411 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234240 -3.2282632 -3.2282632 7.0899442 1.8981395 -1.4327379 20.804431 -3.2282632 0 234300 -3.2284355 -3.2284355 -0.90662939 -1.3636823 -0.64757652 -0.70862935 -3.2284355 0 234400 -3.2284426 -3.2284426 0.21584685 -0.030729653 0.28899486 0.38927534 -3.2284426 0 234500 -3.2284431 -3.2284431 -0.054572701 -0.083167701 -0.045351966 -0.035198437 -3.2284431 0 234600 -3.2284431 -3.2284431 -0.052713997 -0.022123408 -0.11327714 -0.022741447 -3.2284431 0 234700 -3.2284431 -3.2284431 -0.015258718 -0.026009157 -0.0084720547 -0.011294943 -3.2284431 0 234800 -3.2284431 -3.2284431 -0.0059838636 -0.0026454767 -0.012238759 -0.0030673552 -3.2284431 0 234900 -3.2284431 -3.2284431 -0.00036608269 -0.00059359857 -0.00039740428 -0.00010724524 -3.2284431 0 234950 -3.2284431 -3.2284431 -3.1714693e-07 -1.0171469e-05 1.3844836e-05 -4.6248079e-06 -3.2284431 0 Loop time of 7.83349 on 1 procs for 710 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 = -3.22826322268 -3.22844314407 -3.22844314407 Force two-norm initial, final = 0.0312617 2.78495e-07 Force max component initial, final = 0.0299619 7.21153e-08 Final line search alpha, max atom move = 0.5 3.60577e-08 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9702 | 6.9702 | 6.9702 | 0.0 | 88.98 Neigh | 0.0062258 | 0.0062258 | 0.0062258 | 0.0 | 0.08 Comm | 0.20343 | 0.20343 | 0.20343 | 0.0 | 2.60 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0017469 | 0.0017469 | 0.0017469 | 0.0 | 0.02 Other | | 0.6517 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234950 -3.2255938 -3.2255938 8.7179436 0.76746974 -0.58208651 25.968448 -3.2255938 0 235000 -3.2258562 -3.2258562 1.3255624 0.63260991 1.3704237 1.9736534 -3.2258562 0 235100 -3.2258628 -3.2258628 0.35175197 0.48424968 0.35567003 0.2153362 -3.2258628 0 235200 -3.2258647 -3.2258647 0.14602254 0.175398 0.17084706 0.091822572 -3.2258647 0 235300 -3.225865 -3.225865 -0.0027597474 0.043617634 -0.015415171 -0.036481706 -3.225865 0 235400 -3.225865 -3.225865 -2.8993992e-05 -0.0014743659 -0.002189298 0.0035766819 -3.225865 0 235500 -3.225865 -3.225865 0.00011009924 0.00011288358 0.00012832798 8.9086177e-05 -3.225865 0 235600 -3.225865 -3.225865 1.134577e-08 1.2946113e-07 1.2796276e-07 -2.2338658e-07 -3.225865 0 235654 -3.225865 -3.225865 -2.7020801e-10 -6.7746831e-11 3.8029966e-10 -1.1231769e-09 -3.225865 0 Loop time of 7.75589 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 = -3.22559378944 -3.22586503822 -3.22586503822 Force two-norm initial, final = 0.0387926 5.94162e-12 Force max component initial, final = 0.0374132 1.61804e-12 Final line search alpha, max atom move = 0.5 8.0902e-13 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9845 | 6.9845 | 6.9845 | 0.0 | 90.05 Neigh | 0.0046461 | 0.0046461 | 0.0046461 | 0.0 | 0.06 Comm | 0.21554 | 0.21554 | 0.21554 | 0.0 | 2.78 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.018014 | 0.018014 | 0.018014 | 0.0 | 0.23 Other | | 0.5329 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235654 -3.2228709 -3.2228709 9.3317228 -0.1832601 0.015825748 28.162603 -3.2228709 0 235700 -3.2231695 -3.2231695 -1.2856811 0.54311828 -0.47967044 -3.920491 -3.2231695 0 235800 -3.2231826 -3.2231826 0.31059535 0.6016954 0.41913816 -0.089047507 -3.2231826 0 235900 -3.2231835 -3.2231835 0.049478854 0.028465974 0.03136949 0.088601097 -3.2231835 0 236000 -3.2231835 -3.2231835 -0.017305006 -0.067280623 -0.050528828 0.065894433 -3.2231835 0 236100 -3.2231836 -3.2231836 -0.0072345075 -0.014607942 -0.0074812068 0.00038562599 -3.2231836 0 236200 -3.2231836 -3.2231836 -0.00014684192 -0.00017699159 -0.001610115 0.0013465808 -3.2231836 0 236292 -3.2231836 -3.2231836 7.0425501e-05 0.00011078164 0.00014231181 -4.1816954e-05 -3.2231836 0 Loop time of 7.00995 on 1 procs for 638 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 = -3.22287092429 -3.22318356529 -3.22318356529 Force two-norm initial, final = 0.0420229 3.36087e-07 Force max component initial, final = 0.0405941 2.05231e-07 Final line search alpha, max atom move = 1 2.05231e-07 Iterations, force evaluations = 638 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3253 | 6.3253 | 6.3253 | 0.0 | 90.23 Neigh | 0.021613 | 0.021613 | 0.021613 | 0.0 | 0.31 Comm | 0.15494 | 0.15494 | 0.15494 | 0.0 | 2.21 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0015543 | 0.0015543 | 0.0015543 | 0.0 | 0.02 Other | | 0.5063 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 236292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236292 -3.220317 -3.220317 9.1496119 -0.82590512 0.36922362 27.905517 -3.220317 0 236300 -3.2205242 -3.2205242 -7.8197481 -9.3525173 -12.438806 -1.6679205 -3.2205242 0 236400 -3.2206117 -3.2206117 -0.28287758 -0.88381603 -0.34338085 0.37856415 -3.2206117 0 236500 -3.2206156 -3.2206156 -0.10700969 -0.054445789 0.052024822 -0.31860809 -3.2206156 0 236600 -3.2206182 -3.2206182 -0.14051502 -0.27196401 -0.15638249 0.0068014391 -3.2206182 0 236700 -3.2206213 -3.2206213 0.020735704 -0.0433768 -0.060634354 0.16621827 -3.2206213 0 236800 -3.2206214 -3.2206214 0.0066212254 0.010603986 0.0058610223 0.0033986674 -3.2206214 0 236900 -3.2206214 -3.2206214 -0.00011218456 -0.00012648113 0.00014652323 -0.00035659578 -3.2206214 0 236998 -3.2206214 -3.2206214 -1.0635918e-07 1.4305339e-07 -2.9985524e-07 -1.6227568e-07 -3.2206214 0 Loop time of 7.74786 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22031703169 -3.22062138901 -3.22062138901 Force two-norm initial, final = 0.0416382 2.69831e-08 Force max component initial, final = 0.0402454 5.63004e-09 Final line search alpha, max atom move = 0.5 2.81502e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8622 | 6.8622 | 6.8622 | 0.0 | 88.57 Neigh | 0.022455 | 0.022455 | 0.022455 | 0.0 | 0.29 Comm | 0.23541 | 0.23541 | 0.23541 | 0.0 | 3.04 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0016577 | 0.0016577 | 0.0016577 | 0.0 | 0.02 Other | | 0.6259 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 236998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236998 -3.2180436 -3.2180436 8.4547218 -1.1758073 0.53326803 26.006705 -3.2180436 0 237000 -3.2180593 -3.2180593 0.57795654 2.7329275 2.6119321 -3.6109899 -3.2180593 0 237100 -3.218303 -3.218303 -0.98394428 -2.0681258 -0.31722103 -0.56648607 -3.218303 0 237200 -3.2183077 -3.2183077 -0.16482383 -0.44209175 -0.12227243 0.069892678 -3.2183077 0 237300 -3.2183079 -3.2183079 -0.0062862093 -0.11574086 0.055714875 0.041167358 -3.2183079 0 237400 -3.2183079 -3.2183079 -0.01809444 -0.022827189 -0.019073884 -0.012382249 -3.2183079 0 237500 -3.2183079 -3.2183079 0.014743544 0.009442971 0.0046047609 0.0301829 -3.2183079 0 237600 -3.2183079 -3.2183079 -0.00077110264 0.00069599569 0.0023130063 -0.0053223099 -3.2183079 0 237700 -3.2183079 -3.2183079 -4.2036694e-05 -4.2020166e-05 -0.00014487708 6.0787169e-05 -3.2183079 0 237800 -3.2183079 -3.2183079 2.6684526e-05 -7.0560478e-06 -7.704647e-06 9.4814272e-05 -3.2183079 0 237900 -3.2183079 -3.2183079 4.7065222e-05 7.9536673e-05 8.4065699e-05 -2.2406705e-05 -3.2183079 0 238000 -3.2183079 -3.2183079 -2.2805777e-06 -1.8647161e-06 -1.7816278e-06 -3.1953892e-06 -3.2183079 0 238100 -3.2183079 -3.2183079 -1.2909682e-06 -8.899395e-07 -4.9827037e-07 -2.4846949e-06 -3.2183079 0 238200 -3.2183079 -3.2183079 -2.6477372e-08 -6.1129155e-08 -1.1669765e-08 -6.6331961e-09 -3.2183079 0 238299 -3.2183079 -3.2183079 -2.358625e-09 -9.932403e-10 -2.3467885e-09 -3.7358463e-09 -3.2183079 0 Loop time of 14.1184 on 1 procs for 1301 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 = -3.21804356366 -3.21830793462 -3.21830793462 Force two-norm initial, final = 0.0388121 6.53671e-12 Force max component initial, final = 0.037528 5.39077e-12 Final line search alpha, max atom move = 1 5.39077e-12 Iterations, force evaluations = 1301 2595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.638 | 12.638 | 12.638 | 0.0 | 89.51 Neigh | 0.0031149 | 0.0031149 | 0.0031149 | 0.0 | 0.02 Comm | 0.34183 | 0.34183 | 0.34183 | 0.0 | 2.42 Output | 0.016832 | 0.016832 | 0.016832 | 0.0 | 0.12 Modify | 0.0030112 | 0.0030112 | 0.0030112 | 0.0 | 0.02 Other | | 1.116 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238299 -3.2160915 -3.2160915 7.4638191 -1.2929457 0.57350436 23.110899 -3.2160915 0 238300 -3.2161017 -3.2161017 -4.6998138 -5.8253975 -5.1891846 -3.0848595 -3.2161017 0 238400 -3.216301 -3.216301 -0.025330262 0.055761578 -0.1963979 0.064645538 -3.216301 0 238500 -3.2163019 -3.2163019 -0.23004119 -0.080115296 -0.43685012 -0.17315816 -3.2163019 0 238600 -3.2163022 -3.2163022 -0.051503073 -0.0864736 -0.035398349 -0.032637271 -3.2163022 0 238700 -3.2163022 -3.2163022 -0.0097179986 0.013217223 0.013506687 -0.055877906 -3.2163022 0 238800 -3.2163022 -3.2163022 -0.00046942227 -0.00029814581 -0.00060415673 -0.00050596427 -3.2163022 0 238840 -3.2163022 -3.2163022 -1.6061115e-05 -1.5629034e-06 -1.5750956e-05 -3.0869487e-05 -3.2163022 0 Loop time of 5.88445 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21609146763 -3.21630222367 -3.21630222367 Force two-norm initial, final = 0.0345006 7.26472e-08 Force max component initial, final = 0.0333676 4.45693e-08 Final line search alpha, max atom move = 0.5 2.22846e-08 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2945 | 5.2945 | 5.2945 | 0.0 | 89.97 Neigh | 0.021696 | 0.021696 | 0.021696 | 0.0 | 0.37 Comm | 0.20628 | 0.20628 | 0.20628 | 0.0 | 3.51 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0012841 | 0.0012841 | 0.0012841 | 0.0 | 0.02 Other | | 0.3605 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 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 : 238840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238840 -3.2144634 -3.2144634 6.3490586 -1.2677327 0.54047084 19.774438 -3.2144634 0 238900 -3.2146132 -3.2146132 0.058233234 -0.23696288 0.19427791 0.21738467 -3.2146132 0 239000 -3.2146181 -3.2146181 0.083482043 0.29643642 0.022408857 -0.068399151 -3.2146181 0 239100 -3.2146193 -3.2146193 -0.026514355 0.17675402 -0.0082119963 -0.24808509 -3.2146193 0 239200 -3.2146197 -3.2146197 0.029582321 0.0070514571 0.0059399297 0.075755577 -3.2146197 0 239300 -3.2146198 -3.2146198 0.0043671375 0.0091587793 -0.0025738194 0.0065164527 -3.2146198 0 239400 -3.2146198 -3.2146198 0.0032415558 0.0040884459 0.0073899419 -0.0017537204 -3.2146198 0 239500 -3.2146198 -3.2146198 0.00023175085 -9.2993419e-05 0.0001916956 0.00059655037 -3.2146198 0 239600 -3.2146198 -3.2146198 -0.00024134075 -0.0004032756 -0.00037260873 5.1862091e-05 -3.2146198 0 239658 -3.2146198 -3.2146198 6.7299344e-06 -6.1600685e-06 1.7027462e-05 9.3224099e-06 -3.2146198 0 Loop time of 8.93696 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21446337068 -3.21461976869 -3.21461976869 Force two-norm initial, final = 0.0295278 4.16809e-08 Force max component initial, final = 0.0285648 2.46065e-08 Final line search alpha, max atom move = 0.5 1.23033e-08 Iterations, force evaluations = 818 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0672 | 8.0672 | 8.0672 | 0.0 | 90.27 Neigh | 0.0046508 | 0.0046508 | 0.0046508 | 0.0 | 0.05 Comm | 0.28981 | 0.28981 | 0.28981 | 0.0 | 3.24 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.018168 | 0.018168 | 0.018168 | 0.0 | 0.20 Other | | 0.5568 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239658 -3.2131454 -3.2131454 5.2169871 -1.1242418 0.47044581 16.304757 -3.2131454 0 239700 -3.2132444 -3.2132444 -0.23761297 -1.5915735 -1.028681 1.9074157 -3.2132444 0 239800 -3.2132524 -3.2132524 -0.48124205 -0.16970457 -0.63721554 -0.63680605 -3.2132524 0 239900 -3.2132533 -3.2132533 0.0085262701 -0.083855952 0.043035984 0.066398778 -3.2132533 0 240000 -3.2132534 -3.2132534 0.0039874078 0.034610628 -0.053964052 0.031315648 -3.2132534 0 240100 -3.2132534 -3.2132534 0.0022932281 0.0048644992 0.0014936864 0.00052149856 -3.2132534 0 240200 -3.2132534 -3.2132534 -0.00056828325 -0.0023504969 -0.0012996381 0.0019452853 -3.2132534 0 240300 -3.2132534 -3.2132534 5.2067048e-06 6.0494899e-06 1.7111352e-05 -7.5407277e-06 -3.2132534 0 240349 -3.2132534 -3.2132534 -3.2055918e-07 -1.4730143e-06 -9.0042881e-08 6.0137964e-07 -3.2132534 0 Loop time of 7.62255 on 1 procs for 691 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21314537653 -3.2132534274 -3.2132534274 Force two-norm initial, final = 0.0243502 3.4419e-09 Force max component initial, final = 0.0235633 2.12964e-09 Final line search alpha, max atom move = 1 2.12964e-09 Iterations, force evaluations = 691 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9018 | 6.9018 | 6.9018 | 0.0 | 90.54 Neigh | 0.053598 | 0.053598 | 0.053598 | 0.0 | 0.70 Comm | 0.19867 | 0.19867 | 0.19867 | 0.0 | 2.61 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0017021 | 0.0017021 | 0.0017021 | 0.0 | 0.02 Other | | 0.4665 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240349 -3.2121185 -3.2121185 4.0995887 -0.93822415 0.38142569 12.855565 -3.2121185 0 240400 -3.2121855 -3.2121855 -0.31212273 0.45601023 -0.3372973 -1.0550811 -3.2121855 0 240500 -3.2121868 -3.2121868 7.6215387e-05 0.0057445804 -0.0032390245 -0.0022769097 -3.2121868 0 240600 -3.2121868 -3.2121868 0.00026612002 -0.001934909 0.0015972846 0.0011359845 -3.2121868 0 240700 -3.2121868 -3.2121868 -5.9386572e-05 -3.0483982e-05 -0.00014562658 -2.049153e-06 -3.2121868 0 240800 -3.2121868 -3.2121868 -4.3812517e-07 9.0343391e-06 7.9737774e-06 -1.8322492e-05 -3.2121868 0 240900 -3.2121868 -3.2121868 5.355281e-07 -8.2122991e-08 -1.4721558e-07 1.8359229e-06 -3.2121868 0 240919 -3.2121868 -3.2121868 -1.8790804e-07 -3.4724804e-07 -3.2700935e-07 1.1053326e-07 -3.2121868 0 Loop time of 6.2614 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21211847287 -3.21218683512 -3.21218683512 Force two-norm initial, final = 0.019202 7.72265e-10 Force max component initial, final = 0.0185857 5.02193e-10 Final line search alpha, max atom move = 1 5.02193e-10 Iterations, force evaluations = 570 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6715 | 5.6715 | 5.6715 | 0.0 | 90.58 Neigh | 0.053534 | 0.053534 | 0.053534 | 0.0 | 0.85 Comm | 0.16796 | 0.16796 | 0.16796 | 0.0 | 2.68 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0014346 | 0.0014346 | 0.0014346 | 0.0 | 0.02 Other | | 0.3667 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240919 -3.2113636 -3.2113636 3.0296443 -0.70742514 0.28673089 9.5096272 -3.2113636 0 241000 -3.2113988 -3.2113988 -0.19912765 -0.073597257 -0.023485438 -0.50030025 -3.2113988 0 241100 -3.2114003 -3.2114003 -0.091426885 -0.065550578 -0.023088216 -0.18564186 -3.2114003 0 241200 -3.211401 -3.211401 -0.13947346 -0.097125207 -0.11328968 -0.20800548 -3.211401 0 241300 -3.2114017 -3.2114017 -0.0064547571 0.024400229 5.1165948e-05 -0.043815666 -3.2114017 0 241400 -3.2114017 -3.2114017 0.000163328 -0.0011276177 0.0014348279 0.00018277387 -3.2114017 0 241500 -3.2114017 -3.2114017 -2.0872064e-05 0.00039200045 -0.0014531235 0.0009985069 -3.2114017 0 241600 -3.2114017 -3.2114017 -3.7721377e-05 -5.2648753e-05 -9.6153097e-06 -5.0900068e-05 -3.2114017 0 241625 -3.2114017 -3.2114017 -3.4347856e-07 -3.470074e-07 -3.8807853e-07 -2.9534975e-07 -3.2114017 0 Loop time of 7.74777 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21136360026 -3.21140172298 -3.21140172298 Force two-norm initial, final = 0.0142048 1.23317e-08 Force max component initial, final = 0.0137527 2.46768e-09 Final line search alpha, max atom move = 0.5 1.23384e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9607 | 6.9607 | 6.9607 | 0.0 | 89.84 Neigh | 0.019398 | 0.019398 | 0.019398 | 0.0 | 0.25 Comm | 0.23606 | 0.23606 | 0.23606 | 0.0 | 3.05 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0017715 | 0.0017715 | 0.0017715 | 0.0 | 0.02 Other | | 0.5296 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241625 -3.2108649 -3.2108649 2.0089023 -0.47807105 0.19111356 6.3136645 -3.2108649 0 241700 -3.2108816 -3.2108816 -0.31766637 -0.72145689 -0.47052036 0.23897813 -3.2108816 0 241800 -3.2108819 -3.2108819 0.0031764907 0.026607127 0.014692176 -0.031769831 -3.2108819 0 241900 -3.210882 -3.210882 0.0039032979 0.0029541193 -0.0023534361 0.01110921 -3.210882 0 242000 -3.210882 -3.210882 -0.0012344054 0.0020755427 -0.00047888604 -0.0052998729 -3.210882 0 242066 -3.210882 -3.210882 3.3445572e-05 0.00015156714 0.00011189898 -0.0001631294 -3.210882 0 Loop time of 4.83604 on 1 procs for 441 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 = -3.2108648965 -3.2108819592 -3.2108819592 Force two-norm initial, final = 0.00942988 4.6798e-07 Force max component initial, final = 0.00913286 2.35972e-07 Final line search alpha, max atom move = 1 2.35972e-07 Iterations, force evaluations = 441 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3655 | 4.3655 | 4.3655 | 0.0 | 90.27 Neigh | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.03 Comm | 0.12055 | 0.12055 | 0.12055 | 0.0 | 2.49 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.02 Other | | 0.3472 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242066 -3.2106115 -3.2106115 1.0321383 -0.23825915 0.10214723 3.2325269 -3.2106115 0 242100 -3.2106158 -3.2106158 -0.072655035 -0.057814163 -0.08056861 -0.079582333 -3.2106158 0 242200 -3.210616 -3.210616 0.0083188962 0.015773385 0.017414387 -0.0082310839 -3.210616 0 242300 -3.210616 -3.210616 -0.00031622689 -0.0066310222 -0.0026780558 0.0083603974 -3.210616 0 242400 -3.210616 -3.210616 -0.002047811 -0.00017324287 0.0015505921 -0.0075207824 -3.210616 0 242500 -3.210616 -3.210616 0.00094241858 0.0012993233 0.0010301999 0.00049773257 -3.210616 0 242600 -3.210616 -3.210616 -8.088692e-06 -2.5070892e-06 -1.1229791e-05 -1.0529196e-05 -3.210616 0 242700 -3.210616 -3.210616 4.0381081e-07 1.5790865e-07 1.7185495e-07 8.8166884e-07 -3.210616 0 242800 -3.210616 -3.210616 6.4965227e-11 9.4462285e-11 -9.9586663e-11 2.0002006e-10 -3.210616 0 242809 -3.210616 -3.210616 1.0804839e-10 9.8381434e-11 1.844384e-10 4.1325328e-11 -3.210616 0 Loop time of 8.07183 on 1 procs for 743 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 = -3.21061148402 -3.21061601268 -3.21061601268 Force two-norm initial, final = 0.00482622 3.90744e-13 Force max component initial, final = 0.00467667 2.66857e-13 Final line search alpha, max atom move = 1 2.66857e-13 Iterations, force evaluations = 743 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2298 | 7.2298 | 7.2298 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16794 | 0.16794 | 0.16794 | 0.0 | 2.08 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.0017824 | 0.0017824 | 0.0017824 | 0.0 | 0.02 Other | | 0.672 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242809 -3.2105975 -3.2105975 0.070979207 -0.011911057 0.0047044045 0.22014427 -3.2105975 0 242900 -3.2105975 -3.2105975 -0.0042227459 0.010602065 -0.0018268849 -0.021443418 -3.2105975 0 243000 -3.2105975 -3.2105975 -0.0019813265 -0.00200174 -0.0055139108 0.0015716712 -3.2105975 0 243100 -3.2105975 -3.2105975 0.0012171176 0.0011574507 0.0015026782 0.00099122388 -3.2105975 0 243164 -3.2105975 -3.2105975 -1.9424054e-07 -1.9650596e-06 -6.0724514e-07 1.9895831e-06 -3.2105975 0 Loop time of 3.85136 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 = -3.21059748062 -3.21059750227 -3.21059750227 Force two-norm initial, final = 0.000328371 2.26322e-07 Force max component initial, final = 0.000318521 4.05561e-08 Final line search alpha, max atom move = 0.5 2.02781e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5319 | 3.5319 | 3.5319 | 0.0 | 91.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034104 | 0.034104 | 0.034104 | 0.0 | 0.89 Output | 0.016406 | 0.016406 | 0.016406 | 0.0 | 0.43 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.02 Other | | 0.2681 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243164 -3.2108228 -3.2108228 -0.86084753 0.20232699 -0.087865683 -2.6970039 -3.2108228 0 243200 -3.2108259 -3.2108259 0.24043485 0.39768363 0.089890397 0.23373054 -3.2108259 0 243300 -3.210826 -3.210826 0.0012193379 0.0028320427 0.0026470107 -0.0018210397 -3.210826 0 243400 -3.210826 -3.210826 0.00093357219 -0.00078029182 0.0026183409 0.00096266754 -3.210826 0 243500 -3.210826 -3.210826 3.335493e-05 -6.4072009e-05 3.9877169e-05 0.00012425963 -3.210826 0 243524 -3.210826 -3.210826 4.0848485e-07 3.2582309e-06 -1.2532818e-06 -7.7949462e-07 -3.210826 0 Loop time of 3.89432 on 1 procs for 360 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 = -3.21082276643 -3.21082604606 -3.21082604606 Force two-norm initial, final = 0.00402778 1.12639e-08 Force max component initial, final = 0.00390225 4.71393e-09 Final line search alpha, max atom move = 0.5 2.35697e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4272 | 3.4272 | 3.4272 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11975 | 0.11975 | 0.11975 | 0.0 | 3.07 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.00 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.02 Other | | 0.3464 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243524 -3.2112931 -3.2112931 -1.776726 0.40796841 -0.17801832 -5.5601282 -3.2112931 0 243600 -3.2113064 -3.2113064 0.39160109 0.21954666 0.60469374 0.35056285 -3.2113064 0 243700 -3.2113071 -3.2113071 0.21346434 0.1237512 0.23299752 0.28364431 -3.2113071 0 243800 -3.2113073 -3.2113073 0.018415996 0.02790286 -0.011669353 0.039014482 -3.2113073 0 243900 -3.2113073 -3.2113073 -0.022280274 -0.036642521 -0.038849257 0.0086509552 -3.2113073 0 244000 -3.2113073 -3.2113073 0.00035995867 7.543949e-05 7.0259249e-05 0.00093417727 -3.2113073 0 244100 -3.2113073 -3.2113073 3.454229e-05 3.0067168e-05 4.0416417e-05 3.3143285e-05 -3.2113073 0 244117 -3.2113073 -3.2113073 -3.5468555e-06 -1.4936047e-06 2.6473739e-06 -1.1794336e-05 -3.2113073 0 Loop time of 6.4325 on 1 procs for 593 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21129311308 -3.2113072884 -3.2113072884 Force two-norm initial, final = 0.0083028 2.59673e-08 Force max component initial, final = 0.00804428 1.70637e-08 Final line search alpha, max atom move = 1 1.70637e-08 Iterations, force evaluations = 593 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7618 | 5.7618 | 5.7618 | 0.0 | 89.57 Neigh | 0.01781 | 0.01781 | 0.01781 | 0.0 | 0.28 Comm | 0.12351 | 0.12351 | 0.12351 | 0.0 | 1.92 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.017696 | 0.017696 | 0.017696 | 0.0 | 0.28 Other | | 0.5115 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244117 -3.2120189 -3.2120189 -2.6911025 0.58214155 -0.26027175 -8.3951772 -3.2120189 0 244200 -3.2120516 -3.2120516 0.0808373 0.11593784 0.064122875 0.062451184 -3.2120516 0 244300 -3.2120517 -3.2120517 -0.0067697303 -0.01345524 -0.0059311203 -0.0009228305 -3.2120517 0 244400 -3.2120517 -3.2120517 0.00014756579 0.0004432789 0.00015276847 -0.00015335001 -3.2120517 0 244407 -3.2120517 -3.2120517 0.00019845432 0.00058125509 0.0005008663 -0.00048675842 -3.2120517 0 Loop time of 3.21898 on 1 procs for 290 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 = -3.21201891163 -3.21205172552 -3.21205172552 Force two-norm initial, final = 0.0125328 1.31647e-06 Force max component initial, final = 0.0121442 8.40627e-07 Final line search alpha, max atom move = 1 8.40627e-07 Iterations, force evaluations = 290 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9544 | 2.9544 | 2.9544 | 0.0 | 91.78 Neigh | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.05 Comm | 0.051628 | 0.051628 | 0.051628 | 0.0 | 1.60 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.02 Other | | 0.2106 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244407 -3.2130158 -3.2130158 -3.590138 0.76059524 -0.34043506 -11.190574 -3.2130158 0 244500 -3.2130717 -3.2130717 -0.0071483112 0.61882036 -0.46049248 -0.17977281 -3.2130717 0 244600 -3.2130745 -3.2130745 -0.11822169 -0.24168668 -0.0039825121 -0.10899588 -3.2130745 0 244700 -3.2130749 -3.2130749 -0.058479869 -0.12520126 0.010330819 -0.060569163 -3.2130749 0 244800 -3.2130751 -3.2130751 0.010058353 0.0052337638 -0.013173306 0.038114602 -3.2130751 0 244900 -3.2130751 -3.2130751 -0.0073471065 -0.0071169151 -0.0022600887 -0.012664316 -3.2130751 0 245000 -3.2130751 -3.2130751 -0.00037118036 -0.0016432981 0.0013939166 -0.00086415956 -3.2130751 0 245100 -3.2130751 -3.2130751 0.00071780771 0.0011328607 0.00010836346 0.00091219898 -3.2130751 0 245113 -3.2130751 -3.2130751 -8.6626561e-08 -8.4906778e-07 1.3112667e-06 -7.2207859e-07 -3.2130751 0 Loop time of 7.69198 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 = -3.21301581848 -3.21307505935 -3.21307505935 Force two-norm initial, final = 0.016706 1.42862e-07 Force max component initial, final = 0.0161843 2.4566e-08 Final line search alpha, max atom move = 0.5 1.2283e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9732 | 6.9732 | 6.9732 | 0.0 | 90.66 Neigh | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.02 Comm | 0.26763 | 0.26763 | 0.26763 | 0.0 | 3.48 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.034305 | 0.034305 | 0.034305 | 0.0 | 0.45 Other | | 0.4149 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245113 -3.2143016 -3.2143016 -4.4978982 0.88126271 -0.4156699 -13.959287 -3.2143016 0 245200 -3.2143947 -3.2143947 0.052689977 0.048398998 0.21992064 -0.11024971 -3.2143947 0 245300 -3.2143951 -3.2143951 -0.017906141 0.012289964 0.018731852 -0.084740238 -3.2143951 0 245400 -3.2143952 -3.2143952 -0.042235752 -0.00083481684 -0.079631615 -0.046240825 -3.2143952 0 245500 -3.2143952 -3.2143952 0.0073083534 0.0080434871 0.0097494638 0.0041321092 -3.2143952 0 245600 -3.2143952 -3.2143952 -0.00052047688 -0.00068729302 -0.00053158519 -0.00034255245 -3.2143952 0 245700 -3.2143952 -3.2143952 0.00029325867 0.00027586969 0.00042173065 0.00018217566 -3.2143952 0 245764 -3.2143952 -3.2143952 0.00018897539 0.00020957856 0.00014089206 0.00021645555 -3.2143952 0 Loop time of 7.07499 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21430164272 -3.21439517694 -3.21439517694 Force two-norm initial, final = 0.0208352 4.81419e-07 Force max component initial, final = 0.0201824 3.12949e-07 Final line search alpha, max atom move = 1 3.12949e-07 Iterations, force evaluations = 651 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4205 | 6.4205 | 6.4205 | 0.0 | 90.75 Neigh | 0.0015531 | 0.0015531 | 0.0015531 | 0.0 | 0.02 Comm | 0.14703 | 0.14703 | 0.14703 | 0.0 | 2.08 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0015607 | 0.0015607 | 0.0015607 | 0.0 | 0.02 Other | | 0.5041 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245764 -3.2158942 -3.2158942 -5.3856246 0.96803172 -0.47397174 -16.650934 -3.2158942 0 245800 -3.216021 -3.216021 -0.25781208 -0.0038827816 -0.19767109 -0.57188238 -3.216021 0 245900 -3.216029 -3.216029 -0.06695284 -0.058195864 -0.086566935 -0.056095721 -3.216029 0 246000 -3.2160291 -3.2160291 -0.015363746 -0.0075057992 -0.0048460476 -0.033739391 -3.2160291 0 246100 -3.2160291 -3.2160291 -0.0041248896 -0.0063910978 0.0071658344 -0.013149405 -3.2160291 0 246200 -3.2160291 -3.2160291 -0.00010927684 -3.935246e-05 -7.621111e-05 -0.00021226695 -3.2160291 0 246300 -3.2160291 -3.2160291 -4.6738326e-05 -4.367173e-05 -3.5346449e-05 -6.11968e-05 -3.2160291 0 246400 -3.2160291 -3.2160291 -2.1773323e-05 -3.397558e-05 -3.0435e-05 -9.0938826e-07 -3.2160291 0 246426 -3.2160291 -3.2160291 -8.7740258e-06 8.2815504e-06 -2.4705351e-05 -9.898277e-06 -3.2160291 0 Loop time of 7.22297 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21589419484 -3.21602909418 -3.21602909418 Force two-norm initial, final = 0.0248486 5.76367e-08 Force max component initial, final = 0.0240651 3.56919e-08 Final line search alpha, max atom move = 1 3.56919e-08 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5886 | 6.5886 | 6.5886 | 0.0 | 91.22 Neigh | 0.01937 | 0.01937 | 0.01937 | 0.0 | 0.27 Comm | 0.13158 | 0.13158 | 0.13158 | 0.0 | 1.82 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.02 Other | | 0.4815 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246426 -3.2178046 -3.2178046 -6.2352526 0.97445637 -0.50380018 -19.176414 -3.2178046 0 246500 -3.2179736 -3.2179736 0.49097184 1.2169439 -1.1439383 1.3999099 -3.2179736 0 246600 -3.2179849 -3.2179849 -0.084960671 -0.26981146 0.40628988 -0.39136044 -3.2179849 0 246700 -3.2179856 -3.2179856 -0.042699303 -0.054299604 -0.11347086 0.039672561 -3.2179856 0 246800 -3.2179857 -3.2179857 -0.077613475 -0.10275243 -0.028706305 -0.10138169 -3.2179857 0 246900 -3.2179857 -3.2179857 0.00079500579 0.016534758 -0.0056716946 -0.0084780456 -3.2179857 0 247000 -3.2179857 -3.2179857 -0.00026275887 -0.00022736658 -0.00031801515 -0.00024289489 -3.2179857 0 247091 -3.2179857 -3.2179857 2.0758895e-05 -4.7880312e-05 0.00019557557 -8.5418573e-05 -3.2179857 0 Loop time of 7.25554 on 1 procs for 665 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 = -3.21780456461 -3.21798569981 -3.21798569981 Force two-norm initial, final = 0.0286111 3.39323e-07 Force max component initial, final = 0.0277029 2.82411e-07 Final line search alpha, max atom move = 1 2.82411e-07 Iterations, force evaluations = 665 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4601 | 6.4601 | 6.4601 | 0.0 | 89.04 Neigh | 0.053552 | 0.053552 | 0.053552 | 0.0 | 0.74 Comm | 0.13179 | 0.13179 | 0.13179 | 0.0 | 1.82 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0016048 | 0.0016048 | 0.0016048 | 0.0 | 0.02 Other | | 0.6082 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 247091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247091 -3.2200265 -3.2200265 -6.9897212 0.87351619 -0.48084692 -21.361833 -3.2200265 0 247100 -3.2201882 -3.2201882 1.202722 4.7203487 4.1383182 -5.250501 -3.2201882 0 247200 -3.2202481 -3.2202481 -1.4372174 -1.4217061 -1.5619914 -1.3279548 -3.2202481 0 247300 -3.220253 -3.220253 0.14134049 0.21604902 0.25557153 -0.047599076 -3.220253 0 247400 -3.2202535 -3.2202535 -0.21070566 -0.24643824 -0.22051072 -0.16516802 -3.2202535 0 247500 -3.2202538 -3.2202538 0.038471952 -0.0069100213 0.0082724878 0.11405339 -3.2202538 0 247600 -3.2202538 -3.2202538 0.02869795 0.038462165 0.024509582 0.023122103 -3.2202538 0 247700 -3.2202538 -3.2202538 0.0040474963 0.0023906593 0.0055689522 0.0041828774 -3.2202538 0 247800 -3.2202538 -3.2202538 0.0001717529 -8.6923183e-05 -0.00020918401 0.00081136588 -3.2202538 0 247900 -3.2202538 -3.2202538 -0.00071461211 -0.00058048442 -0.00065007312 -0.0009132788 -3.2202538 0 248000 -3.2202538 -3.2202538 3.1453114e-07 -1.5611769e-06 -1.8568251e-06 4.3615954e-06 -3.2202538 0 248053 -3.2202538 -3.2202538 4.8210585e-07 1.9813217e-07 6.9844993e-07 5.4973545e-07 -3.2202538 0 Loop time of 10.4582 on 1 procs for 962 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 = -3.220026537 -3.22025381597 -3.22025381597 Force two-norm initial, final = 0.0318641 1.44826e-09 Force max component initial, final = 0.0308447 1.00802e-09 Final line search alpha, max atom move = 1 1.00802e-09 Iterations, force evaluations = 962 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3939 | 9.3939 | 9.3939 | 0.0 | 89.82 Neigh | 0.0045998 | 0.0045998 | 0.0045998 | 0.0 | 0.04 Comm | 0.28144 | 0.28144 | 0.28144 | 0.0 | 2.69 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0023382 | 0.0023382 | 0.0023382 | 0.0 | 0.02 Other | | 0.7755 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 248053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248053 -3.2225189 -3.2225189 -7.5413764 0.62305271 -0.35898425 -22.888198 -3.2225189 0 248100 -3.2227691 -3.2227691 0.51759798 0.37015791 0.48409174 0.6985443 -3.2227691 0 248200 -3.2227819 -3.2227819 0.043688355 0.1861739 -0.1349336 0.079824774 -3.2227819 0 248300 -3.2227825 -3.2227825 0.018601376 0.060933521 0.029846144 -0.034975537 -3.2227825 0 248400 -3.2227826 -3.2227826 0.0024381271 -0.020269174 0.012595249 0.014988307 -3.2227826 0 248500 -3.2227826 -3.2227826 0.00096965865 -0.00033603234 -0.0010651379 0.0043101462 -3.2227826 0 248600 -3.2227826 -3.2227826 -0.0021641921 -0.0010723447 -0.0031649106 -0.0022553209 -3.2227826 0 248700 -3.2227826 -3.2227826 0.00022925799 0.00039301152 8.3509883e-05 0.00021125258 -3.2227826 0 248760 -3.2227826 -3.2227826 -3.3519749e-08 -9.5439906e-08 -2.1342294e-07 2.083036e-07 -3.2227826 0 Loop time of 7.66244 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 = -3.22251893169 -3.22278261157 -3.22278261157 Force two-norm initial, final = 0.0341362 2.24206e-08 Force max component initial, final = 0.0330308 5.24542e-09 Final line search alpha, max atom move = 0.5 2.62271e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7853 | 6.7853 | 6.7853 | 0.0 | 88.55 Neigh | 0.037121 | 0.037121 | 0.037121 | 0.0 | 0.48 Comm | 0.23559 | 0.23559 | 0.23559 | 0.0 | 3.07 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0016704 | 0.0016704 | 0.0016704 | 0.0 | 0.02 Other | | 0.6025 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248760 -3.2251788 -3.2251788 -7.7722193 0.16480773 -0.10455414 -23.376912 -3.2251788 0 248800 -3.2254118 -3.2254118 -0.2978084 2.1827902 -0.774874 -2.3013414 -3.2254118 0 248900 -3.2254506 -3.2254506 -0.48705655 -0.97815732 -0.79881007 0.31579775 -3.2254506 0 249000 -3.2254546 -3.2254546 -0.12337475 -0.31079741 -0.18298827 0.12366142 -3.2254546 0 249100 -3.2254549 -3.2254549 -0.079143107 -0.078550437 -0.07143209 -0.087446795 -3.2254549 0 249200 -3.225455 -3.225455 0.014224705 -0.002539513 -0.023747626 0.068961253 -3.225455 0 249300 -3.225455 -3.225455 -7.0539066e-05 0.0001572855 0.00016915784 -0.00053806054 -3.225455 0 249387 -3.225455 -3.225455 -2.8602696e-05 -2.9705881e-05 -8.424112e-06 -4.7678095e-05 -3.225455 0 Loop time of 6.80645 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22517882092 -3.22545499977 -3.22545499977 Force two-norm initial, final = 0.034865 8.59195e-08 Force max component initial, final = 0.0337171 6.87716e-08 Final line search alpha, max atom move = 1 6.87716e-08 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1724 | 6.1724 | 6.1724 | 0.0 | 90.68 Neigh | 0.055016 | 0.055016 | 0.055016 | 0.0 | 0.81 Comm | 0.097184 | 0.097184 | 0.097184 | 0.0 | 1.43 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.017757 | 0.017757 | 0.017757 | 0.0 | 0.26 Other | | 0.4638 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249387 -3.2278136 -3.2278136 -7.4858949 -0.54518146 0.33816172 -22.250665 -3.2278136 0 249400 -3.2280165 -3.2280165 0.42887253 0.21437415 0.28191352 0.79032991 -3.2280165 0 249500 -3.2280626 -3.2280626 0.042236152 0.085206523 0.074468196 -0.032966264 -3.2280626 0 249600 -3.2280628 -3.2280628 -0.1048081 -0.10130172 -0.1207553 -0.092367293 -3.2280628 0 249700 -3.2280628 -3.2280628 0.0079540211 0.0063194936 0.0035228613 0.014019709 -3.2280628 0 249800 -3.2280628 -3.2280628 -0.00035349587 -0.00010836603 -0.00066240434 -0.00028971724 -3.2280628 0 249900 -3.2280628 -3.2280628 0.00024208176 0.00039020885 6.7081602e-05 0.00026895482 -3.2280628 0 250000 -3.2280628 -3.2280628 -8.0596591e-06 4.7652393e-06 -1.5016619e-05 -1.3927598e-05 -3.2280628 0 250094 -3.2280628 -3.2280628 1.6276414e-09 5.657622e-09 -5.3620565e-10 -2.384922e-10 -3.2280628 0 Loop time of 7.62483 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 = -3.227813639 -3.22806282103 -3.22806282103 Force two-norm initial, final = 0.0332113 5.05472e-10 Force max component initial, final = 0.032075 1.21079e-10 Final line search alpha, max atom move = 0.5 6.05394e-11 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8465 | 6.8465 | 6.8465 | 0.0 | 89.79 Neigh | 0.0061307 | 0.0061307 | 0.0061307 | 0.0 | 0.08 Comm | 0.13335 | 0.13335 | 0.13335 | 0.0 | 1.75 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.021892 | 0.021892 | 0.021892 | 0.0 | 0.29 Other | | 0.6167 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250094 -3.2301295 -3.2301295 -6.4388706 -1.4918137 1.0517543 -18.876552 -3.2301295 0 250100 -3.2302493 -3.2302493 -0.27089635 -0.82842644 -0.60962984 0.62536722 -3.2302493 0 250200 -3.2303066 -3.2303066 0.17997349 0.1901763 0.1746447 0.17509945 -3.2303066 0 250300 -3.2303067 -3.2303067 -0.036393761 -0.049646295 0.019799684 -0.079334672 -3.2303067 0 250400 -3.2303068 -3.2303068 -0.0027943773 -0.0054649653 -0.026349742 0.023431575 -3.2303068 0 250500 -3.2303068 -3.2303068 0.0096052192 0.041127349 -0.010847027 -0.0014646642 -3.2303068 0 250600 -3.2303068 -3.2303068 -0.0068395268 -0.006479448 -0.0069702591 -0.0070688732 -3.2303068 0 250700 -3.2303068 -3.2303068 0.0023543001 -0.0067773266 0.01003778 0.0038024463 -3.2303068 0 250800 -3.2303068 -3.2303068 0.00040324426 0.0013103853 0.0033971099 -0.0034977624 -3.2303068 0 250900 -3.2303068 -3.2303068 4.301761e-05 -3.0422354e-05 -5.4778151e-06 0.000164953 -3.2303068 0 251000 -3.2303068 -3.2303068 1.9920073e-05 9.9360046e-05 9.4988888e-05 -0.00013458871 -3.2303068 0 251020 -3.2303068 -3.2303068 1.7019662e-05 4.583934e-06 -1.5604244e-06 4.8035478e-05 -3.2303068 0 Loop time of 10.0259 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23012949574 -3.23030678441 -3.23030678441 Force two-norm initial, final = 0.0283012 7.25118e-08 Force max component initial, final = 0.0271976 6.92164e-08 Final line search alpha, max atom move = 1 6.92164e-08 Iterations, force evaluations = 926 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9732 | 8.9732 | 8.9732 | 0.0 | 89.50 Neigh | 0.021749 | 0.021749 | 0.021749 | 0.0 | 0.22 Comm | 0.23059 | 0.23059 | 0.23059 | 0.0 | 2.30 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.018439 | 0.018439 | 0.018439 | 0.0 | 0.18 Other | | 0.7815 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 251020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251020 -3.2317746 -3.2317746 -4.5336977 -2.5746086 2.0026744 -13.029159 -3.2317746 0 251100 -3.2318545 -3.2318545 1.6443038 1.6242368 1.6508166 1.6578579 -3.2318545 0 251200 -3.2318572 -3.2318572 -0.20150751 -0.327367 -0.3544781 0.077322559 -3.2318572 0 251300 -3.2318573 -3.2318573 -0.0025140965 0.015328703 -0.00073821764 -0.022132775 -3.2318573 0 251400 -3.2318573 -3.2318573 -0.0017988981 0.0094717001 -0.0024867723 -0.012381622 -3.2318573 0 251500 -3.2318573 -3.2318573 0.0023718792 0.002921971 0.00036418837 0.0038294781 -3.2318573 0 251569 -3.2318573 -3.2318573 4.8763771e-05 5.2736107e-05 -6.3258541e-05 0.00015681375 -3.2318573 0 Loop time of 5.95531 on 1 procs for 549 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23177461441 -3.23185733825 -3.23185733825 Force two-norm initial, final = 0.0200191 2.56542e-07 Force max component initial, final = 0.0187651 2.25865e-07 Final line search alpha, max atom move = 1 2.25865e-07 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3625 | 5.3625 | 5.3625 | 0.0 | 90.05 Neigh | 0.0015299 | 0.0015299 | 0.0015299 | 0.0 | 0.03 Comm | 0.092795 | 0.092795 | 0.092795 | 0.0 | 1.56 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 0.02 Other | | 0.4969 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251569 -3.2324685 -3.2324685 -1.9434669 -3.5881646 3.0511572 -5.2933933 -3.2324685 0 251600 -3.2324813 -3.2324813 -0.0056483023 0.19910305 -0.14571469 -0.070333265 -3.2324813 0 251700 -3.2324821 -3.2324821 0.051107571 0.12019262 -0.069783097 0.10291319 -3.2324821 0 251800 -3.2324822 -3.2324822 -0.011273606 -0.0031753399 -0.011999813 -0.018645665 -3.2324822 0 251900 -3.2324822 -3.2324822 -6.4482388e-05 -0.0018642267 -0.0013090681 0.0029798476 -3.2324822 0 252000 -3.2324822 -3.2324822 0.00075870571 0.0011847863 0.00040854804 0.00068278279 -3.2324822 0 252100 -3.2324822 -3.2324822 -0.00030291373 -0.00049716127 -0.000359459 -5.2120921e-05 -3.2324822 0 252200 -3.2324822 -3.2324822 -6.2574893e-06 -0.0001386336 0.00028539128 -0.00016553016 -3.2324822 0 252238 -3.2324822 -3.2324822 -2.2503742e-06 -4.7194496e-05 2.7163319e-05 1.3280055e-05 -3.2324822 0 Loop time of 7.28397 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 = -3.23246851128 -3.23248216618 -3.23248216618 Force two-norm initial, final = 0.0104182 8.3613e-08 Force max component initial, final = 0.00762176 6.7953e-08 Final line search alpha, max atom move = 1 6.7953e-08 Iterations, force evaluations = 669 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5549 | 6.5549 | 6.5549 | 0.0 | 89.99 Neigh | 0.035597 | 0.035597 | 0.035597 | 0.0 | 0.49 Comm | 0.23347 | 0.23347 | 0.23347 | 0.0 | 3.21 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.001632 | 0.001632 | 0.001632 | 0.0 | 0.02 Other | | 0.4581 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252238 -3.2321591 -3.2321591 0.85276508 -4.294446 3.949542 2.9031992 -3.2321591 0 252300 -3.2321636 -3.2321636 0.18689347 0.32809478 0.071346155 0.16123949 -3.2321636 0 252400 -3.2321638 -3.2321638 -0.09059426 -0.10448525 -0.11772819 -0.049569337 -3.2321638 0 252500 -3.2321638 -3.2321638 0.0062236316 0.0019214471 0.010361327 0.0063881204 -3.2321638 0 252600 -3.2321638 -3.2321638 0.00044673081 0.00040373565 0.00036746505 0.00056899174 -3.2321638 0 252700 -3.2321638 -3.2321638 0.00032942183 2.7992178e-05 0.00057551499 0.00038475831 -3.2321638 0 252800 -3.2321638 -3.2321638 1.5228469e-05 5.3128797e-06 3.5730641e-05 4.641885e-06 -3.2321638 0 252892 -3.2321638 -3.2321638 9.8376002e-07 4.1428392e-07 2.455888e-06 8.110814e-08 -3.2321638 0 Loop time of 7.0402 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23215907355 -3.23216384175 -3.23216384175 Force two-norm initial, final = 0.00945256 3.63987e-09 Force max component initial, final = 0.00618276 3.53541e-09 Final line search alpha, max atom move = 1 3.53541e-09 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.347 | 6.347 | 6.347 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18714 | 0.18714 | 0.18714 | 0.0 | 2.66 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.001529 | 0.001529 | 0.001529 | 0.0 | 0.02 Other | | 0.5043 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252892 -3.2310597 -3.2310597 3.1981309 -4.5683483 4.46078 9.7019608 -3.2310597 0 252900 -3.2310897 -3.2310897 0.31349547 0.93674284 -0.6419664 0.64570996 -3.2310897 0 253000 -3.2311006 -3.2311006 0.14200547 0.42349693 -0.070386949 0.072906437 -3.2311006 0 253100 -3.2311019 -3.2311019 0.090156409 0.23945954 0.049073903 -0.018064222 -3.2311019 0 253200 -3.2311021 -3.2311021 0.03910217 0.055382181 0.097223312 -0.035298981 -3.2311021 0 253300 -3.2311021 -3.2311021 -0.012721554 -0.015762498 -0.024122252 0.0017200885 -3.2311021 0 253400 -3.2311021 -3.2311021 0.0025099866 0.0037013213 0.010766017 -0.0069373789 -3.2311021 0 253500 -3.2311021 -3.2311021 0.00066892846 0.00028566768 -0.0045290705 0.0062501882 -3.2311021 0 253600 -3.2311021 -3.2311021 0.0051885508 -0.0012492738 0.0069965708 0.0098183554 -3.2311021 0 253700 -3.2311021 -3.2311021 9.2334407e-05 -8.6438018e-06 2.9789566e-05 0.00025585746 -3.2311021 0 253753 -3.2311021 -3.2311021 1.2243404e-06 1.977827e-06 -6.5597477e-07 2.3511691e-06 -3.2311021 0 Loop time of 9.32892 on 1 procs for 861 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 = -3.23105972313 -3.23110214686 -3.23110214686 Force two-norm initial, final = 0.0171639 7.02293e-09 Force max component initial, final = 0.0139687 3.38496e-09 Final line search alpha, max atom move = 1 3.38496e-09 Iterations, force evaluations = 861 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2513 | 8.2513 | 8.2513 | 0.0 | 88.45 Neigh | 0.017721 | 0.017721 | 0.017721 | 0.0 | 0.19 Comm | 0.32415 | 0.32415 | 0.32415 | 0.0 | 3.47 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0019677 | 0.0019677 | 0.0019677 | 0.0 | 0.02 Other | | 0.7334 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253753 -3.2296589 -3.2296589 4.4224718 0.8707812 -0.31488451 12.711519 -3.2296589 0 253800 -3.2297242 -3.2297242 0.52381104 0.77229139 0.71966805 0.079473687 -3.2297242 0 253900 -3.2297279 -3.2297279 -0.3084641 -0.017155709 -0.07973697 -0.82849962 -3.2297279 0 254000 -3.2297285 -3.2297285 -0.015007673 -0.080320416 -0.099493695 0.13479109 -3.2297285 0 254100 -3.2297285 -3.2297285 0.037921157 0.056748713 0.055529847 0.0014849108 -3.2297285 0 254200 -3.2297286 -3.2297286 0.017993157 0.00520116 0.0035910341 0.045187276 -3.2297286 0 254300 -3.2297286 -3.2297286 -0.009581503 -0.005060187 -0.013841916 -0.0098424057 -3.2297286 0 254400 -3.2297286 -3.2297286 0.00076660963 0.00013517599 0.0014174841 0.00074716881 -3.2297286 0 254459 -3.2297286 -3.2297286 -6.46561e-07 -9.458485e-07 -8.5332993e-07 -1.4050456e-07 -3.2297286 0 Loop time of 7.68992 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22965892151 -3.22972856933 -3.22972856933 Force two-norm initial, final = 0.019035 7.37733e-08 Force max component initial, final = 0.0183049 1.55609e-08 Final line search alpha, max atom move = 0.5 7.78045e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0956 | 7.0956 | 7.0956 | 0.0 | 92.27 Neigh | 0.0046189 | 0.0046189 | 0.0046189 | 0.0 | 0.06 Comm | 0.069628 | 0.069628 | 0.069628 | 0.0 | 0.91 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0016401 | 0.0016401 | 0.0016401 | 0.0 | 0.02 Other | | 0.5181 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 254459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254459 -3.2279628 -3.2279628 5.294461 -3.9232102 3.9232554 15.883338 -3.2279628 0 254500 -3.2280643 -3.2280643 -0.29741658 -0.91805623 -0.12564743 0.15145392 -3.2280643 0 254600 -3.2280685 -3.2280685 0.51127256 0.64685304 0.4885125 0.39845214 -3.2280685 0 254700 -3.2280693 -3.2280693 0.043423514 0.19459226 0.0064938106 -0.07081553 -3.2280693 0 254800 -3.2280697 -3.2280697 -0.023414989 0.08936058 -0.018603155 -0.14100239 -3.2280697 0 254900 -3.2280698 -3.2280698 0.0037494373 0.019655748 -0.0039499536 -0.004457482 -3.2280698 0 255000 -3.2280698 -3.2280698 0.00071869887 -0.00038610352 0.0012744852 0.0012677149 -3.2280698 0 255100 -3.2280698 -3.2280698 2.0252013e-07 -1.3023893e-05 -3.4917775e-06 1.7123231e-05 -3.2280698 0 255183 -3.2280698 -3.2280698 -2.6055527e-07 -2.4314712e-06 -1.5346626e-06 3.1844679e-06 -3.2280698 0 Loop time of 7.86905 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22796282357 -3.22806984061 -3.22806984061 Force two-norm initial, final = 0.0250278 6.52901e-09 Force max component initial, final = 0.0228778 4.58649e-09 Final line search alpha, max atom move = 1 4.58649e-09 Iterations, force evaluations = 724 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.106 | 7.106 | 7.106 | 0.0 | 90.30 Neigh | 0.040388 | 0.040388 | 0.040388 | 0.0 | 0.51 Comm | 0.12302 | 0.12302 | 0.12302 | 0.0 | 1.56 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.017904 | 0.017904 | 0.017904 | 0.0 | 0.23 Other | | 0.5815 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 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 : 255183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255183 -3.2262203 -3.2262203 5.6878295 -3.518987 3.6114035 16.971072 -3.2262203 0 255200 -3.2263241 -3.2263241 -0.25147921 0.52939347 0.0084926438 -1.2923238 -3.2263241 0 255300 -3.2263402 -3.2263402 -0.028611566 -0.056078282 -0.013787879 -0.015968538 -3.2263402 0 255400 -3.2263403 -3.2263403 0.014727005 0.033034782 -0.034098207 0.04524444 -3.2263403 0 255500 -3.2263403 -3.2263403 0.003420256 0.0030533186 0.004066654 0.0031407955 -3.2263403 0 255600 -3.2263403 -3.2263403 -0.00060583288 -0.0012901902 0.00018854194 -0.00071585037 -3.2263403 0 255700 -3.2263403 -3.2263403 0.00021457128 5.6486062e-05 0.0003846537 0.00020257408 -3.2263403 0 255800 -3.2263403 -3.2263403 5.1578217e-05 0.00020457559 -0.00013901306 8.9172125e-05 -3.2263403 0 255900 -3.2263403 -3.2263403 -1.222529e-06 1.9845987e-06 -2.4840581e-05 1.9188396e-05 -3.2263403 0 256000 -3.2263403 -3.2263403 -5.0708336e-07 9.1216046e-06 -3.8983407e-06 -6.7445139e-06 -3.2263403 0 256100 -3.2263403 -3.2263403 -2.1822876e-07 6.4062545e-07 -2.1468202e-06 8.5150846e-07 -3.2263403 0 256200 -3.2263403 -3.2263403 -5.4753189e-08 -3.8752637e-08 -2.0759661e-07 8.2089683e-08 -3.2263403 0 256240 -3.2263403 -3.2263403 -5.4709127e-10 7.8477339e-09 -6.5359031e-09 -2.9531046e-09 -3.2263403 0 Loop time of 11.4677 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 = -3.22622026678 -3.22634031433 -3.22634031433 Force two-norm initial, final = 0.0263519 1.17216e-10 Force max component initial, final = 0.0244518 2.42485e-11 Final line search alpha, max atom move = 0.5 1.21242e-11 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.285 | 10.285 | 10.285 | 0.0 | 89.69 Neigh | 0.0046811 | 0.0046811 | 0.0046811 | 0.0 | 0.04 Comm | 0.23398 | 0.23398 | 0.23398 | 0.0 | 2.04 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.018665 | 0.018665 | 0.018665 | 0.0 | 0.16 Other | | 0.9247 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24966 ave 24966 max 24966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24966 Ave neighs/atom = 215.224 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256240 -3.2246163 -3.2246163 5.4079372 -2.998412 3.110824 16.1114 -3.2246163 0 256300 -3.2247226 -3.2247226 -0.072377449 0.50220018 -0.35605946 -0.36327307 -3.2247226 0 256400 -3.2247242 -3.2247242 -0.112404 -0.056973746 -0.19020559 -0.09003266 -3.2247242 0 256500 -3.2247242 -3.2247242 -0.0035753761 -0.00095498146 -0.0086750974 -0.0010960495 -3.2247242 0 256600 -3.2247242 -3.2247242 1.9861284e-06 -0.00047616048 0.00023771043 0.00024440843 -3.2247242 0 256604 -3.2247242 -3.2247242 -1.4120973e-05 3.7324642e-06 -6.4107653e-05 1.801227e-05 -3.2247242 0 Loop time of 3.97663 on 1 procs for 364 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 = -3.22461625253 -3.22472421589 -3.22472421589 Force two-norm initial, final = 0.0248353 5.65848e-07 Force max component initial, final = 0.0232207 1.31955e-07 Final line search alpha, max atom move = 0.5 6.59774e-08 Iterations, force evaluations = 364 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6116 | 3.6116 | 3.6116 | 0.0 | 90.82 Neigh | 0.0046878 | 0.0046878 | 0.0046878 | 0.0 | 0.12 Comm | 0.072279 | 0.072279 | 0.072279 | 0.0 | 1.82 Output | 0.020526 | 0.020526 | 0.020526 | 0.0 | 0.52 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.02 Other | | 0.2668 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256604 -3.2232482 -3.2232482 4.7292571 -2.4172044 2.5360989 14.068877 -3.2232482 0 256700 -3.2233281 -3.2233281 -0.31764768 0.42592427 -0.56160021 -0.8172671 -3.2233281 0 256800 -3.2233306 -3.2233306 0.0062708279 -0.048332766 0.017885179 0.049260071 -3.2233306 0 256900 -3.2233308 -3.2233308 0.012431754 0.017416191 0.042941929 -0.023062858 -3.2233308 0 257000 -3.2233309 -3.2233309 0.0037236802 -0.001869032 -0.0015887094 0.014628782 -3.2233309 0 257100 -3.2233309 -3.2233309 0.0012489805 0.0046960741 -0.00038093676 -0.00056819578 -3.2233309 0 257143 -3.2233309 -3.2233309 -9.0445589e-05 4.5611201e-05 -4.5496048e-05 -0.00027145192 -3.2233309 0 Loop time of 6.02049 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22324824077 -3.22333085966 -3.22333085966 Force two-norm initial, final = 0.0215871 4.0475e-07 Force max component initial, final = 0.0202834 3.91349e-07 Final line search alpha, max atom move = 1 3.91349e-07 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.384 | 5.384 | 5.384 | 0.0 | 89.43 Neigh | 0.0047379 | 0.0047379 | 0.0047379 | 0.0 | 0.08 Comm | 0.083888 | 0.083888 | 0.083888 | 0.0 | 1.39 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0014563 | 0.0014563 | 0.0014563 | 0.0 | 0.02 Other | | 0.5462 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257143 -3.2221628 -3.2221628 3.814644 -1.833468 1.9435842 11.333816 -3.2221628 0 257200 -3.2222164 -3.2222164 -0.16042718 -0.072515967 -0.11658837 -0.2921772 -3.2222164 0 257300 -3.2222169 -3.2222169 0.0046234023 -0.0073893646 -0.0083446729 0.029604244 -3.2222169 0 257400 -3.2222169 -3.2222169 0.0024620733 0.00035301169 0.0028180109 0.0042151973 -3.2222169 0 257500 -3.2222169 -3.2222169 -0.00063314293 -0.00069276737 -0.00057503689 -0.00063162454 -3.2222169 0 257600 -3.2222169 -3.2222169 7.8143584e-06 7.0932855e-05 -7.2918814e-05 2.5429034e-05 -3.2222169 0 257650 -3.2222169 -3.2222169 -1.564734e-06 -1.4014332e-05 1.1452337e-05 -2.1322068e-06 -3.2222169 0 Loop time of 5.54293 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22216279871 -3.22221688944 -3.22221688944 Force two-norm initial, final = 0.0173374 2.79748e-08 Force max component initial, final = 0.016345 2.02164e-08 Final line search alpha, max atom move = 1 2.02164e-08 Iterations, force evaluations = 507 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0388 | 5.0388 | 5.0388 | 0.0 | 90.91 Neigh | 0.019442 | 0.019442 | 0.019442 | 0.0 | 0.35 Comm | 0.12889 | 0.12889 | 0.12889 | 0.0 | 2.33 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.01748 | 0.01748 | 0.01748 | 0.0 | 0.32 Other | | 0.3381 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257650 -3.2213786 -3.2213786 2.7760303 -1.2799489 1.359998 8.2480419 -3.2213786 0 257700 -3.2214055 -3.2214055 0.44364981 0.18957021 0.93814618 0.20323303 -3.2214055 0 257800 -3.2214072 -3.2214072 0.068268584 0.28129786 -0.019518199 -0.056973909 -3.2214072 0 257900 -3.2214075 -3.2214075 0.017426114 0.027099709 0.087504167 -0.062325533 -3.2214075 0 258000 -3.2214076 -3.2214076 0.017956113 0.032612612 0.035841225 -0.014585498 -3.2214076 0 258100 -3.2214077 -3.2214077 0.0012555418 -0.001883116 0.0041061164 0.001543625 -3.2214077 0 258200 -3.2214077 -3.2214077 1.6177465e-05 1.0439768e-05 -4.2172796e-06 4.2309908e-05 -3.2214077 0 258300 -3.2214077 -3.2214077 -5.3679887e-07 -4.407019e-06 4.8461374e-06 -2.049515e-06 -3.2214077 0 258400 -3.2214077 -3.2214077 -1.4803414e-08 -2.253275e-08 -2.1120612e-08 -7.5687974e-10 -3.2214077 0 258414 -3.2214077 -3.2214077 -1.1068868e-08 1.8736752e-09 -9.7806855e-09 -2.5299592e-08 -3.2214077 0 Loop time of 8.28027 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22137860542 -3.22140765958 -3.22140765958 Force two-norm initial, final = 0.0125915 3.96446e-11 Force max component initial, final = 0.0118977 3.64942e-11 Final line search alpha, max atom move = 1 3.64942e-11 Iterations, force evaluations = 764 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5657 | 7.5657 | 7.5657 | 0.0 | 91.37 Neigh | 0.003134 | 0.003134 | 0.003134 | 0.0 | 0.04 Comm | 0.12147 | 0.12147 | 0.12147 | 0.0 | 1.47 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0017221 | 0.0017221 | 0.0017221 | 0.0 | 0.02 Other | | 0.5879 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258414 -3.2209015 -3.2209015 1.6889307 -0.76838953 0.8091617 5.0260199 -3.2209015 0 258500 -3.2209123 -3.2209123 0.040213961 0.13758315 0.073764848 -0.090706118 -3.2209123 0 258600 -3.2209125 -3.2209125 -0.01425456 0.0059423885 -0.0024493872 -0.04625668 -3.2209125 0 258700 -3.2209125 -3.2209125 -0.022767747 -0.029287166 -0.017880644 -0.021135431 -3.2209125 0 258800 -3.2209125 -3.2209125 0.00019487712 0.0068927472 -0.0056013064 -0.00070680945 -3.2209125 0 258900 -3.2209125 -3.2209125 -0.00052648952 0.0011321206 -0.0024291743 -0.00028241493 -3.2209125 0 258999 -3.2209125 -3.2209125 0.00032265084 0.00056863931 -2.4683602e-05 0.0004239968 -3.2209125 0 Loop time of 6.35401 on 1 procs for 585 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2209015358 -3.22091251522 -3.22091251522 Force two-norm initial, final = 0.00766622 1.04728e-06 Force max component initial, final = 0.00725131 8.20509e-07 Final line search alpha, max atom move = 1 8.20509e-07 Iterations, force evaluations = 585 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6538 | 5.6538 | 5.6538 | 0.0 | 88.98 Neigh | 0.017832 | 0.017832 | 0.017832 | 0.0 | 0.28 Comm | 0.13251 | 0.13251 | 0.13251 | 0.0 | 2.09 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 0.02 Other | | 0.5484 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 258999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258999 -3.2207322 -3.2207322 0.59771575 -0.27387265 0.29001397 1.7770059 -3.2207322 0 259000 -3.2207323 -3.2207323 -0.34289509 -0.51090192 -0.3398293 -0.17795406 -3.2207323 0 259100 -3.2207336 -3.2207336 -0.035863781 -0.0086902233 -0.069317693 -0.029583426 -3.2207336 0 259200 -3.2207336 -3.2207336 -0.007936535 -0.022511028 -0.010885785 0.0095872081 -3.2207336 0 259300 -3.2207337 -3.2207337 -2.3514842e-05 -0.006172011 0.0034365111 0.0026649553 -3.2207337 0 259400 -3.2207337 -3.2207337 0.0010884437 0.0012911963 0.0012575851 0.0007165497 -3.2207337 0 259500 -3.2207337 -3.2207337 0.00018563856 0.00036021411 0.0003748726 -0.00017817104 -3.2207337 0 259600 -3.2207337 -3.2207337 0.0001733017 5.7284747e-05 8.2299874e-05 0.00038032047 -3.2207337 0 259700 -3.2207337 -3.2207337 0.00021565656 0.00021303984 0.00027454664 0.00015938321 -3.2207337 0 259705 -3.2207337 -3.2207337 -1.3095618e-07 -7.8027397e-06 4.1724318e-06 3.2374394e-06 -3.2207337 0 Loop time of 7.73174 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 = -3.22073222205 -3.2207336515 -3.2207336515 Force two-norm initial, final = 0.00271448 1.79311e-07 Force max component initial, final = 0.00256407 3.5448e-08 Final line search alpha, max atom move = 0.5 1.7724e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9758 | 6.9758 | 6.9758 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18309 | 0.18309 | 0.18309 | 0.0 | 2.37 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.034156 | 0.034156 | 0.034156 | 0.0 | 0.44 Other | | 0.5384 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259705 -3.2208704 -3.2208704 -0.45458005 0.20768521 -0.21130488 -1.3601205 -3.2208704 0 259800 -3.2208712 -3.2208712 0.0079264457 0.029412068 0.0082788304 -0.013911562 -3.2208712 0 259900 -3.2208712 -3.2208712 -0.0053367152 -0.0059505905 0.0010364673 -0.011096022 -3.2208712 0 260000 -3.2208712 -3.2208712 -0.0066318031 -0.015164707 -0.0013534567 -0.0033772459 -3.2208712 0 260083 -3.2208712 -3.2208712 -3.0641845e-05 -2.4543524e-05 -3.1236524e-05 -3.6145487e-05 -3.2208712 0 Loop time of 4.15196 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 = -3.22087036435 -3.22087119026 -3.22087119026 Force two-norm initial, final = 0.00207214 9.32513e-08 Force max component initial, final = 0.00196262 5.21571e-08 Final line search alpha, max atom move = 0.5 2.60786e-08 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7804 | 3.7804 | 3.7804 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084859 | 0.084859 | 0.084859 | 0.0 | 2.04 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.02 Other | | 0.2857 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260083 -3.2213159 -3.2213159 -1.5018659 0.66473411 -0.70625782 -4.4640741 -3.2213159 0 260100 -3.2213238 -3.2213238 0.10969518 1.210524 -0.42488353 -0.45655497 -3.2213238 0 260200 -3.2213248 -3.2213248 0.026512346 0.052684556 0.033624889 -0.0067724061 -3.2213248 0 260300 -3.2213248 -3.2213248 0.0038976775 0.013208221 0.0083009263 -0.0098161154 -3.2213248 0 260400 -3.2213248 -3.2213248 0.00028971876 0.00041570037 0.0015367465 -0.0010832906 -3.2213248 0 260482 -3.2213248 -3.2213248 -3.9938936e-05 -9.4127347e-05 -1.3908943e-06 -2.4298568e-05 -3.2213248 0 Loop time of 4.33591 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2213158586 -3.22132484408 -3.22132484408 Force two-norm initial, final = 0.00679922 1.42348e-07 Force max component initial, final = 0.00644135 1.35804e-07 Final line search alpha, max atom move = 1 1.35804e-07 Iterations, force evaluations = 399 793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8592 | 3.8592 | 3.8592 | 0.0 | 89.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10199 | 0.10199 | 0.10199 | 0.0 | 2.35 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.02 Other | | 0.3737 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260482 -3.2220679 -3.2220679 -2.4981475 1.1100926 -1.1954495 -7.4090857 -3.2220679 0 260500 -3.2220898 -3.2220898 0.93883279 0.33453352 1.4713158 1.0106491 -3.2220898 0 260600 -3.2220928 -3.2220928 -0.14394517 -0.10749869 -0.31787186 -0.0064649596 -3.2220928 0 260700 -3.222093 -3.222093 -0.018780549 -0.030478839 0.0011873455 -0.027050155 -3.222093 0 260800 -3.2220931 -3.2220931 -0.011209169 -0.0058305854 -0.019070818 -0.0087261026 -3.2220931 0 260900 -3.2220931 -3.2220931 -0.0090414557 -0.010080217 -0.0111285 -0.0059156494 -3.2220931 0 261000 -3.2220931 -3.2220931 9.4971402e-05 9.0622171e-05 9.2285918e-05 0.00010200612 -3.2220931 0 261037 -3.2220931 -3.2220931 -0.00010994874 -7.3712147e-05 -9.2836457e-05 -0.00016329763 -3.2220931 0 Loop time of 6.12053 on 1 procs for 555 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 = -3.22206787669 -3.2220930638 -3.2220930638 Force two-norm initial, final = 0.0112928 2.91947e-07 Force max component initial, final = 0.0106897 2.35605e-07 Final line search alpha, max atom move = 1 2.35605e-07 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4664 | 5.4664 | 5.4664 | 0.0 | 89.31 Neigh | 0.01788 | 0.01788 | 0.01788 | 0.0 | 0.29 Comm | 0.24476 | 0.24476 | 0.24476 | 0.0 | 4.00 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.0013018 | 0.0013018 | 0.0013018 | 0.0 | 0.02 Other | | 0.39 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261037 -3.2231203 -3.2231203 -3.4185828 1.5688194 -1.6870782 -10.13749 -3.2231203 0 261100 -3.2231654 -3.2231654 0.44108138 0.32113157 0.41278361 0.58932895 -3.2231654 0 261200 -3.223168 -3.223168 -0.27524113 -0.24855795 -0.3996513 -0.17751414 -3.223168 0 261300 -3.2231682 -3.2231682 0.03089627 0.071381499 0.010637969 0.010669342 -3.2231682 0 261400 -3.2231682 -3.2231682 0.0062395932 -0.010656655 0.021101115 0.0082743192 -3.2231682 0 261500 -3.2231682 -3.2231682 -0.0068653272 0.0062428599 -0.022358494 -0.0044803472 -3.2231682 0 261600 -3.2231682 -3.2231682 0.0025106378 0.002794911 0.0019501583 0.0027868442 -3.2231682 0 261700 -3.2231682 -3.2231682 -0.00013702249 -0.00040638067 0.00028316997 -0.00028785677 -3.2231682 0 261800 -3.2231682 -3.2231682 2.642364e-05 0.00012727883 -0.00012101101 7.3003099e-05 -3.2231682 0 261900 -3.2231682 -3.2231682 4.7726466e-06 0.00039376696 -4.7756539e-05 -0.00033169249 -3.2231682 0 261989 -3.2231682 -3.2231682 3.8989858e-05 6.8376223e-05 1.6821585e-05 3.1771766e-05 -3.2231682 0 Loop time of 10.5242 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22312029891 -3.22316817588 -3.22316817588 Force two-norm initial, final = 0.015475 1.22272e-07 Force max component initial, final = 0.0146237 9.86081e-08 Final line search alpha, max atom move = 1 9.86081e-08 Iterations, force evaluations = 952 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3645 | 9.3645 | 9.3645 | 0.0 | 88.98 Neigh | 0.019613 | 0.019613 | 0.019613 | 0.0 | 0.19 Comm | 0.29898 | 0.29898 | 0.29898 | 0.0 | 2.84 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0021069 | 0.0021069 | 0.0021069 | 0.0 | 0.02 Other | | 0.8386 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261989 -3.2244541 -3.2244541 -4.2076305 2.046778 -2.1741507 -12.495519 -3.2244541 0 262000 -3.2245122 -3.2245122 5.5908575 3.9838229 5.1497834 7.6389662 -3.2245122 0 262100 -3.2245279 -3.2245279 0.013721472 0.0064814894 0.0076826493 0.027000278 -3.2245279 0 262200 -3.2245279 -3.2245279 -0.037586724 -0.053898537 -0.025250962 -0.033610672 -3.2245279 0 262300 -3.2245279 -3.2245279 1.1722925e-05 0.00012022565 -1.303581e-05 -7.2021066e-05 -3.2245279 0 262389 -3.2245279 -3.2245279 -0.0001311581 3.2791621e-05 -8.0632581e-05 -0.00034563333 -3.2245279 0 Loop time of 4.4132 on 1 procs for 400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22445406188 -3.22452792932 -3.22452792932 Force two-norm initial, final = 0.0191251 5.27867e-07 Force max component initial, final = 0.018021 4.98483e-07 Final line search alpha, max atom move = 1 4.98483e-07 Iterations, force evaluations = 400 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0286 | 4.0286 | 4.0286 | 0.0 | 91.29 Neigh | 0.0032158 | 0.0032158 | 0.0032158 | 0.0 | 0.07 Comm | 0.086611 | 0.086611 | 0.086611 | 0.0 | 1.96 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.02 Other | | 0.2936 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262389 -3.2260233 -3.2260233 -4.8019399 2.5175189 -2.6468969 -14.276442 -3.2260233 0 262400 -3.2260997 -3.2260997 5.4970851 1.1894783 5.6557697 9.6460073 -3.2260997 0 262500 -3.2261204 -3.2261204 0.23317539 0.097119241 0.42602267 0.17638425 -3.2261204 0 262600 -3.2261209 -3.2261209 0.037229339 0.020219625 0.054099633 0.037368759 -3.2261209 0 262700 -3.226121 -3.226121 0.033671254 0.014242304 0.058140272 0.028631187 -3.226121 0 262800 -3.226121 -3.226121 -0.00037770048 0.00086415159 -0.0015221427 -0.00047511036 -3.226121 0 262900 -3.226121 -3.226121 -0.00071527028 -0.0026317615 -0.00031975804 0.00080570868 -3.226121 0 263000 -3.226121 -3.226121 2.8471158e-05 3.7184003e-05 0.00016071306 -0.00011248359 -3.226121 0 263092 -3.226121 -3.226121 6.7939645e-07 6.7345956e-07 7.1145853e-07 6.5327126e-07 -3.226121 0 Loop time of 7.73126 on 1 procs for 703 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 = -3.22602328589 -3.22612096537 -3.22612096537 Force two-norm initial, final = 0.0219369 3.90366e-09 Force max component initial, final = 0.0205835 1.0255e-09 Final line search alpha, max atom move = 0.5 5.12748e-10 Iterations, force evaluations = 703 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9395 | 6.9395 | 6.9395 | 0.0 | 89.76 Neigh | 0.035705 | 0.035705 | 0.035705 | 0.0 | 0.46 Comm | 0.15484 | 0.15484 | 0.15484 | 0.0 | 2.00 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0016608 | 0.0016608 | 0.0016608 | 0.0 | 0.02 Other | | 0.5993 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263092 -3.2277358 -3.2277358 -5.0734784 2.9764904 -3.0791927 -15.117733 -3.2277358 0 263100 -3.227811 -3.227811 1.0734958 1.5039673 1.5170296 0.19949062 -3.227811 0 263200 -3.227843 -3.227843 -0.68682597 -1.3258799 -0.084645911 -0.64995206 -3.227843 0 263300 -3.2278462 -3.2278462 0.13837977 -0.14042637 0.25078756 0.30477811 -3.2278462 0 263400 -3.2278464 -3.2278464 -0.0021816048 -0.059813631 -0.013280275 0.066549092 -3.2278464 0 263500 -3.2278465 -3.2278465 0.027124158 -0.0018435943 0.089351684 -0.0061356169 -3.2278465 0 263600 -3.2278465 -3.2278465 0.01098265 0.018100573 0.0062136873 0.0086336883 -3.2278465 0 263700 -3.2278465 -3.2278465 0.00076426033 0.00095756014 0.00091631039 0.00041891047 -3.2278465 0 263800 -3.2278465 -3.2278465 0.0013399143 0.0031558725 0.0021999726 -0.0013361023 -3.2278465 0 263900 -3.2278465 -3.2278465 0.00045553499 0.00070126611 0.00098159145 -0.0003162526 -3.2278465 0 264000 -3.2278465 -3.2278465 -1.8079287e-05 -6.8403483e-06 -0.00015909216 0.00011169464 -3.2278465 0 264075 -3.2278465 -3.2278465 -2.0636034e-05 -0.0001007397 -6.0986042e-06 4.4930203e-05 -3.2278465 0 Loop time of 10.7455 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22773584077 -3.22784650646 -3.22784650646 Force two-norm initial, final = 0.0233866 1.60373e-07 Force max component initial, final = 0.0217896 1.45132e-07 Final line search alpha, max atom move = 1 1.45132e-07 Iterations, force evaluations = 983 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5809 | 9.5809 | 9.5809 | 0.0 | 89.16 Neigh | 0.037313 | 0.037313 | 0.037313 | 0.0 | 0.35 Comm | 0.31595 | 0.31595 | 0.31595 | 0.0 | 2.94 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0022693 | 0.0022693 | 0.0022693 | 0.0 | 0.02 Other | | 0.8087 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 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 : 264075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264075 -3.2294285 -3.2294285 -4.8507737 3.3725063 -3.4056164 -14.519211 -3.2294285 0 264100 -3.2295176 -3.2295176 1.125706 2.807239 -1.0836845 1.6535634 -3.2295176 0 264200 -3.2295302 -3.2295302 -0.22231639 0.10738631 0.060888484 -0.83522396 -3.2295302 0 264300 -3.2295312 -3.2295312 0.0092364258 -0.026782777 0.034773423 0.019718631 -3.2295312 0 264400 -3.2295312 -3.2295312 0.0040462308 0.028984242 -0.020798287 0.0039527378 -3.2295312 0 264500 -3.2295312 -3.2295312 0.013691062 0.030170711 -0.0059208919 0.016823368 -3.2295312 0 264600 -3.2295312 -3.2295312 0.00063944833 0.00087155001 -0.00016764443 0.0012144394 -3.2295312 0 264700 -3.2295312 -3.2295312 -0.0021158029 -0.002716719 -0.0044593593 0.00082866962 -3.2295312 0 264800 -3.2295312 -3.2295312 -0.00035478316 -0.00094961402 -0.00017544443 6.0708988e-05 -3.2295312 0 264900 -3.2295312 -3.2295312 -9.9790939e-05 0.00062806514 -0.00018397528 -0.00074346268 -3.2295312 0 265000 -3.2295312 -3.2295312 5.4913234e-05 6.2449232e-05 4.0039314e-05 6.2251158e-05 -3.2295312 0 265100 -3.2295312 -3.2295312 -1.2267364e-05 -3.9700254e-05 -3.6383547e-06 6.5365168e-06 -3.2295312 0 265137 -3.2295312 -3.2295312 2.0495619e-09 -1.1199709e-06 1.551092e-06 -4.2497241e-07 -3.2295312 0 Loop time of 11.68 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22942846416 -3.22953120879 -3.22953120879 Force two-norm initial, final = 0.0227457 2.90087e-09 Force max component initial, final = 0.02092 2.23444e-09 Final line search alpha, max atom move = 0.5 1.11722e-09 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.474 | 10.474 | 10.474 | 0.0 | 89.68 Neigh | 0.021044 | 0.021044 | 0.021044 | 0.0 | 0.18 Comm | 0.35309 | 0.35309 | 0.35309 | 0.0 | 3.02 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.018749 | 0.018749 | 0.018749 | 0.0 | 0.16 Other | | 0.8126 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 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 : 265137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265137 -3.2308502 -3.2308502 -3.9297938 3.6353688 -3.5384827 -11.886267 -3.2308502 0 265200 -3.2309156 -3.2309156 0.14448558 -0.87719605 0.89898482 0.41166796 -3.2309156 0 265300 -3.2309189 -3.2309189 -0.017735731 0.10491827 -0.078535375 -0.079590088 -3.2309189 0 265400 -3.2309191 -3.2309191 -0.0004525842 0.014441147 0.044089016 -0.059887915 -3.2309191 0 265500 -3.2309191 -3.2309191 -0.0050041192 0.0023208625 -0.024574023 0.0072408024 -3.2309191 0 265600 -3.2309191 -3.2309191 -0.0016495996 -0.00087301142 -0.00987884 0.0058030526 -3.2309191 0 265700 -3.2309191 -3.2309191 -4.3784815e-06 -1.4193266e-05 -4.3165378e-06 5.3743594e-06 -3.2309191 0 265800 -3.2309191 -3.2309191 -6.4456663e-08 -3.1047103e-07 2.5438003e-08 9.1663033e-08 -3.2309191 0 265900 -3.2309191 -3.2309191 6.9514771e-10 1.5448185e-09 1.1278118e-09 -5.8718714e-10 -3.2309191 0 266000 -3.2309191 -3.2309191 1.4419624e-10 -1.517639e-10 5.1802622e-10 6.6326398e-11 -3.2309191 0 266070 -3.2309191 -3.2309191 -2.1340797e-12 -1.6477578e-11 -2.8892134e-11 3.8967473e-11 -3.2309191 0 Loop time of 10.2603 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23085017367 -3.23091912835 -3.23091912835 Force two-norm initial, final = 0.0191946 9.41101e-14 Force max component initial, final = 0.0171212 5.61333e-14 Final line search alpha, max atom move = 1 5.61333e-14 Iterations, force evaluations = 933 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2075 | 9.2075 | 9.2075 | 0.0 | 89.74 Neigh | 0.0046608 | 0.0046608 | 0.0046608 | 0.0 | 0.05 Comm | 0.25254 | 0.25254 | 0.25254 | 0.0 | 2.46 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.0021808 | 0.0021808 | 0.0021808 | 0.0 | 0.02 Other | | 0.7931 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266070 -3.2316795 -3.2316795 -2.1816305 3.6273453 -3.3874674 -6.7847694 -3.2316795 0 266100 -3.2317011 -3.2317011 0.21044223 0.12994473 -0.075669516 0.57705149 -3.2317011 0 266200 -3.2317022 -3.2317022 0.01002249 0.00633453 0.0048937495 0.018839191 -3.2317022 0 266300 -3.2317022 -3.2317022 0.0035347575 0.020897037 -0.0018542071 -0.0084385575 -3.2317022 0 266400 -3.2317022 -3.2317022 -0.0036974047 -0.0019295707 -0.005068611 -0.0040940323 -3.2317022 0 266450 -3.2317022 -3.2317022 -0.00080512603 -0.00038309734 -0.0011782372 -0.00085404351 -3.2317022 0 Loop time of 4.22396 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23167953807 -3.23170221201 -3.23170221201 Force two-norm initial, final = 0.0124015 2.19412e-06 Force max component initial, final = 0.00977062 1.69676e-06 Final line search alpha, max atom move = 1 1.69676e-06 Iterations, force evaluations = 380 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7656 | 3.7656 | 3.7656 | 0.0 | 89.15 Neigh | 0.035757 | 0.035757 | 0.035757 | 0.0 | 0.85 Comm | 0.097963 | 0.097963 | 0.097963 | 0.0 | 2.32 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.02 Other | | 0.3235 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266450 -3.2316169 -3.2316169 0.36513197 3.2842934 -2.8785019 0.68960443 -3.2316169 0 266500 -3.2316176 -3.2316176 0.018749967 0.0025551466 0.0351908 0.018503956 -3.2316176 0 266600 -3.2316176 -3.2316176 0.0046654866 0.0055335318 0.005109474 0.003353454 -3.2316176 0 266700 -3.2316176 -3.2316176 -0.0001020525 -0.0003504595 0.0002053385 -0.00016103649 -3.2316176 0 266800 -3.2316176 -3.2316176 -0.00050636145 -0.00038463113 -0.00063680391 -0.00049764932 -3.2316176 0 266803 -3.2316176 -3.2316176 -3.5425178e-06 -5.1239338e-05 4.8964826e-05 -8.3530418e-06 -3.2316176 0 Loop time of 3.89782 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 = -3.23161686597 -3.23161757362 -3.23161757362 Force two-norm initial, final = 0.006372 1.60079e-07 Force max component initial, final = 0.00472906 7.37724e-08 Final line search alpha, max atom move = 0.5 3.68862e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5467 | 3.5467 | 3.5467 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10006 | 0.10006 | 0.10006 | 0.0 | 2.57 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.02 Other | | 0.25 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 266803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266803 -3.2305377 -3.2305377 3.3078066 2.5498714 -2.0706752 9.4442237 -3.2305377 0 266900 -3.2305768 -3.2305768 -0.10882262 -0.43391015 -0.069941078 0.17738338 -3.2305768 0 267000 -3.2305769 -3.2305769 0.034113678 0.048385797 0.082326746 -0.028371508 -3.2305769 0 267100 -3.2305769 -3.2305769 -0.00098852007 -0.00019145932 -0.0017253684 -0.0010487325 -3.2305769 0 267159 -3.2305769 -3.2305769 4.6035173e-08 -7.2490932e-07 -2.2767373e-07 1.0906886e-06 -3.2305769 0 Loop time of 3.97487 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 = -3.23053766574 -3.23057687716 -3.23057687716 Force two-norm initial, final = 0.0148793 8.12422e-08 Force max component initial, final = 0.013599 1.6912e-08 Final line search alpha, max atom move = 0.5 8.45599e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5501 | 3.5501 | 3.5501 | 0.0 | 89.31 Neigh | 0.019522 | 0.019522 | 0.019522 | 0.0 | 0.49 Comm | 0.088497 | 0.088497 | 0.088497 | 0.0 | 2.23 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.02 Other | | 0.3157 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267159 -3.2285929 -3.2285929 5.9991611 1.5435511 -1.1492133 17.603146 -3.2285929 0 267200 -3.2287191 -3.2287191 0.37657643 1.7531105 -0.083028778 -0.54035243 -3.2287191 0 267300 -3.2287236 -3.2287236 -0.022386817 -0.053494476 0.041381928 -0.055047903 -3.2287236 0 267400 -3.2287236 -3.2287236 0.0099540665 0.075217547 0.025303974 -0.070659322 -3.2287236 0 267500 -3.2287236 -3.2287236 0.00016852913 0.00040235682 -1.8392374e-05 0.00012162295 -3.2287236 0 267572 -3.2287236 -3.2287236 0.00019575925 0.00086749166 -0.0002573018 -2.29121e-05 -3.2287236 0 Loop time of 4.50867 on 1 procs for 413 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22859292131 -3.22872363561 -3.22872363561 Force two-norm initial, final = 0.0264379 1.3179e-06 Force max component initial, final = 0.0253517 1.24983e-06 Final line search alpha, max atom move = 1 1.24983e-06 Iterations, force evaluations = 413 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0074 | 4.0074 | 4.0074 | 0.0 | 88.88 Neigh | 0.037285 | 0.037285 | 0.037285 | 0.0 | 0.83 Comm | 0.1562 | 0.1562 | 0.1562 | 0.0 | 3.46 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.02 Other | | 0.3067 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267572 -3.2261319 -3.2261319 7.9032786 0.49602527 -0.32984914 23.54366 -3.2261319 0 267600 -3.2263447 -3.2263447 -0.10780632 -0.064762745 -0.14121591 -0.11744029 -3.2263447 0 267700 -3.2263575 -3.2263575 0.053727576 0.18980902 0.040946908 -0.069573196 -3.2263575 0 267800 -3.2263576 -3.2263576 0.09954191 0.1145382 0.081472904 0.10261462 -3.2263576 0 267900 -3.2263576 -3.2263576 -0.00075814086 -0.010087645 -0.0010589943 0.0088722167 -3.2263576 0 267932 -3.2263576 -3.2263576 -1.9228873e-06 8.0953655e-06 -7.5007021e-06 -6.3633252e-06 -3.2263576 0 Loop time of 4.00393 on 1 procs for 360 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 = -3.22613190591 -3.22635763078 -3.22635763078 Force two-norm initial, final = 0.0351606 2.33377e-07 Force max component initial, final = 0.0339182 4.56468e-08 Final line search alpha, max atom move = 0.5 2.28234e-08 Iterations, force evaluations = 360 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5547 | 3.5547 | 3.5547 | 0.0 | 88.78 Neigh | 0.022628 | 0.022628 | 0.022628 | 0.0 | 0.57 Comm | 0.14996 | 0.14996 | 0.14996 | 0.0 | 3.75 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.02 Other | | 0.2755 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267932 -3.2235181 -3.2235181 8.803094 -0.3967194 0.24348253 26.562519 -3.2235181 0 268000 -3.2237961 -3.2237961 -0.37253355 -0.62218284 -0.31588565 -0.17953215 -3.2237961 0 268100 -3.223798 -3.223798 0.19873909 0.071149409 0.46301213 0.062055729 -3.223798 0 268200 -3.2237984 -3.2237984 -0.070967045 -0.12228416 -0.045597895 -0.045019084 -3.2237984 0 268300 -3.2237986 -3.2237986 -0.00096565889 0.00015505412 -0.0028312076 -0.00022082318 -3.2237986 0 268400 -3.2237986 -3.2237986 0.0009756972 -8.9601629e-05 -0.0013264192 0.0043431125 -3.2237986 0 268500 -3.2237986 -3.2237986 3.8939705e-05 2.2421906e-05 2.5877895e-05 6.8519313e-05 -3.2237986 0 268600 -3.2237986 -3.2237986 1.1215253e-05 1.1353507e-05 1.3792662e-05 8.4995891e-06 -3.2237986 0 268700 -3.2237986 -3.2237986 7.3276957e-07 1.8545312e-06 -3.6079325e-07 7.0457078e-07 -3.2237986 0 268740 -3.2237986 -3.2237986 7.8597051e-08 1.8124815e-07 -2.429214e-08 7.8835141e-08 -3.2237986 0 Loop time of 8.92334 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 = -3.22351811797 -3.22379860575 -3.22379860575 Force two-norm initial, final = 0.0396429 3.27055e-10 Force max component initial, final = 0.0382841 2.61396e-10 Final line search alpha, max atom move = 1 2.61396e-10 Iterations, force evaluations = 808 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0457 | 8.0457 | 8.0457 | 0.0 | 90.16 Neigh | 0.036484 | 0.036484 | 0.036484 | 0.0 | 0.41 Comm | 0.14477 | 0.14477 | 0.14477 | 0.0 | 1.62 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.018265 | 0.018265 | 0.018265 | 0.0 | 0.20 Other | | 0.6778 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 268740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268740 -3.2210088 -3.2210088 8.845076 -0.99902832 0.57763252 26.956624 -3.2210088 0 268800 -3.2212859 -3.2212859 -0.19033649 -1.0988133 -0.48434502 1.0121488 -3.2212859 0 268900 -3.2212941 -3.2212941 0.017070142 0.072187825 -0.079890157 0.058912759 -3.2212941 0 269000 -3.2212943 -3.2212943 0.0088773027 0.048866497 0.0057810956 -0.028015685 -3.2212943 0 269100 -3.2212944 -3.2212944 0.011481116 0.03091925 0.0019348907 0.0015892065 -3.2212944 0 269200 -3.2212944 -3.2212944 0.001513313 0.018629069 -0.0088146828 -0.0052744478 -3.2212944 0 269298 -3.2212944 -3.2212944 -1.085943e-05 3.101158e-05 6.925168e-06 -7.0515038e-05 -3.2212944 0 Loop time of 6.17599 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 = -3.22100880504 -3.22129439293 -3.22129439293 Force two-norm initial, final = 0.0402403 1.27612e-07 Force max component initial, final = 0.038872 1.01679e-07 Final line search alpha, max atom move = 1 1.01679e-07 Iterations, force evaluations = 558 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5601 | 5.5601 | 5.5601 | 0.0 | 90.03 Neigh | 0.022532 | 0.022532 | 0.022532 | 0.0 | 0.36 Comm | 0.18042 | 0.18042 | 0.18042 | 0.0 | 2.92 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 0.02 Other | | 0.4114 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 269298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269298 -3.218744 -3.218744 8.2957255 -1.3195263 0.71840522 25.488297 -3.218744 0 269300 -3.2187592 -3.2187592 0.57797704 2.7325732 2.5614829 -3.560125 -3.2187592 0 269400 -3.2189985 -3.2189985 0.088196916 0.24970411 -0.094207498 0.10909414 -3.2189985 0 269500 -3.2189989 -3.2189989 0.09532525 0.087052453 -0.07366006 0.27258336 -3.2189989 0 269600 -3.218999 -3.218999 0.012357164 -0.011897232 0.018253627 0.030715097 -3.218999 0 269700 -3.218999 -3.218999 -0.0046034622 -0.0012304338 -0.0087855576 -0.0037943952 -3.218999 0 269800 -3.218999 -3.218999 8.9237328e-06 -0.00022701075 -8.3132009e-05 0.00033691395 -3.218999 0 269831 -3.218999 -3.218999 0.00017756388 -0.00018477751 0.00041390696 0.00030356221 -3.218999 0 Loop time of 5.80464 on 1 procs for 533 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21874404559 -3.21899899019 -3.21899899019 Force two-norm initial, final = 0.0380606 7.90718e-07 Force max component initial, final = 0.0367744 5.97461e-07 Final line search alpha, max atom move = 1 5.97461e-07 Iterations, force evaluations = 533 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.146 | 5.146 | 5.146 | 0.0 | 88.65 Neigh | 0.019457 | 0.019457 | 0.019457 | 0.0 | 0.34 Comm | 0.16218 | 0.16218 | 0.16218 | 0.0 | 2.79 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.02 Other | | 0.4756 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269831 -3.2167829 -3.2167829 7.4027338 -1.406476 0.73925647 22.875421 -3.2167829 0 269900 -3.2169854 -3.2169854 -0.15856923 0.24398399 -0.36934741 -0.35034427 -3.2169854 0 270000 -3.2169897 -3.2169897 -0.098090485 0.095908003 -0.11934596 -0.2708335 -3.2169897 0 270100 -3.2169898 -3.2169898 0.004422474 0.0045477743 0.0043863757 0.0043332718 -3.2169898 0 270161 -3.2169898 -3.2169898 -0.00030601914 0.00034563491 0.00081561186 -0.0020793042 -3.2169898 0 Loop time of 3.67305 on 1 procs for 330 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21678292556 -3.21698980117 -3.21698980117 Force two-norm initial, final = 0.0341693 3.33869e-06 Force max component initial, final = 0.0330221 3.00158e-06 Final line search alpha, max atom move = 1 3.00158e-06 Iterations, force evaluations = 330 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.266 | 3.266 | 3.266 | 0.0 | 88.92 Neigh | 0.023425 | 0.023425 | 0.023425 | 0.0 | 0.64 Comm | 0.16893 | 0.16893 | 0.16893 | 0.0 | 4.60 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.017079 | 0.017079 | 0.017079 | 0.0 | 0.46 Other | | 0.1975 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 270161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270161 -3.2151387 -3.2151387 6.3321345 -1.3605079 0.67256377 19.684347 -3.2151387 0 270200 -3.2152861 -3.2152861 -0.30885282 -0.27426049 -0.31667649 -0.33562148 -3.2152861 0 270300 -3.2152934 -3.2152934 -0.29417596 -0.44931883 -0.29580374 -0.13740533 -3.2152934 0 270400 -3.2152938 -3.2152938 -0.14287428 -0.22371501 -0.14178179 -0.063126031 -3.2152938 0 270500 -3.2152939 -3.2152939 -0.030060361 -0.012341782 -0.069484111 -0.0083551887 -3.2152939 0 270600 -3.2152939 -3.2152939 -0.0075914739 -0.0056482067 -0.0062939332 -0.010832282 -3.2152939 0 270700 -3.2152939 -3.2152939 0.00045537269 0.00098390658 0.0011253506 -0.00074313915 -3.2152939 0 270800 -3.2152939 -3.2152939 9.9742727e-05 4.7132028e-05 6.3344083e-05 0.00018875207 -3.2152939 0 270829 -3.2152939 -3.2152939 4.970649e-05 3.8364527e-05 3.1340294e-05 7.9414649e-05 -3.2152939 0 Loop time of 7.40418 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 = -3.21513870818 -3.21529389185 -3.21529389185 Force two-norm initial, final = 0.0294112 1.36511e-07 Force max component initial, final = 0.0284296 1.14697e-07 Final line search alpha, max atom move = 1 1.14697e-07 Iterations, force evaluations = 668 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7518 | 6.7518 | 6.7518 | 0.0 | 91.19 Neigh | 0.022585 | 0.022585 | 0.022585 | 0.0 | 0.31 Comm | 0.1704 | 0.1704 | 0.1704 | 0.0 | 2.30 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0017083 | 0.0017083 | 0.0017083 | 0.0 | 0.02 Other | | 0.4574 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270829 -3.2138033 -3.2138033 5.224345 -1.1961587 0.57538465 16.293809 -3.2138033 0 270900 -3.2139049 -3.2139049 0.42139166 1.033501 0.068767361 0.16190659 -3.2139049 0 271000 -3.2139104 -3.2139104 -0.51391299 -0.45224262 -0.37382136 -0.71567498 -3.2139104 0 271100 -3.213911 -3.213911 -0.058967647 -0.16022018 -0.061928339 0.045245575 -3.213911 0 271200 -3.2139112 -3.2139112 -0.14104319 -0.14189363 -0.041733479 -0.23950247 -3.2139112 0 271300 -3.2139112 -3.2139112 -0.0067230213 -0.023453884 -0.0045001196 0.0077849399 -3.2139112 0 271400 -3.2139112 -3.2139112 8.4838962e-05 -3.4173989e-06 0.0001041783 0.00015375598 -3.2139112 0 271500 -3.2139112 -3.2139112 1.7954931e-06 7.359019e-06 4.4908898e-06 -6.4634297e-06 -3.2139112 0 271600 -3.2139112 -3.2139112 1.1106206e-07 -1.0582015e-07 1.0836749e-07 3.3063882e-07 -3.2139112 0 271700 -3.2139112 -3.2139112 1.3144284e-07 1.4802226e-07 2.8171091e-07 -3.5404643e-08 -3.2139112 0 271800 -3.2139112 -3.2139112 3.236378e-08 4.86736e-08 -1.5409228e-08 6.3826969e-08 -3.2139112 0 271900 -3.2139112 -3.2139112 -4.785268e-10 -2.2868311e-09 -3.538157e-10 1.2050664e-09 -3.2139112 0 271904 -3.2139112 -3.2139112 5.4007377e-11 1.9441577e-10 -2.1152935e-10 1.7913572e-10 -3.2139112 0 Loop time of 11.93 on 1 procs for 1075 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 = -3.21380333032 -3.21391123998 -3.21391123998 Force two-norm initial, final = 0.0243479 8.03296e-13 Force max component initial, final = 0.0235432 3.05746e-13 Final line search alpha, max atom move = 0.5 1.52873e-13 Iterations, force evaluations = 1075 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.841 | 10.841 | 10.841 | 0.0 | 90.87 Neigh | 0.037387 | 0.037387 | 0.037387 | 0.0 | 0.31 Comm | 0.28219 | 0.28219 | 0.28219 | 0.0 | 2.37 Output | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.00 Modify | 0.0027282 | 0.0027282 | 0.0027282 | 0.0 | 0.02 Other | | 0.7666 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271904 -3.2127608 -3.2127608 4.1214697 -0.98998088 0.46192736 12.892463 -3.2127608 0 272000 -3.2128285 -3.2128285 0.4986275 0.28986605 0.56629745 0.639719 -3.2128285 0 272100 -3.2128294 -3.2128294 0.062439383 0.03640788 0.12084332 0.03006695 -3.2128294 0 272200 -3.2128294 -3.2128294 0.004951675 0.0081867114 0.023718631 -0.017050317 -3.2128294 0 272300 -3.2128294 -3.2128294 -0.00066666969 -0.0024618808 0.00021152108 0.0002503507 -3.2128294 0 272400 -3.2128294 -3.2128294 -0.00017135892 -0.00011708786 -0.00025846376 -0.00013852515 -3.2128294 0 272500 -3.2128294 -3.2128294 -6.1122284e-08 -1.3913384e-07 4.0675991e-08 -8.4909007e-08 -3.2128294 0 272569 -3.2128294 -3.2128294 5.9270039e-09 1.3586534e-09 5.1896812e-09 1.1232677e-08 -3.2128294 0 Loop time of 7.3408 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 = -3.21276078805 -3.21282941618 -3.21282941618 Force two-norm initial, final = 0.0192663 2.45296e-11 Force max component initial, final = 0.0186356 1.62366e-11 Final line search alpha, max atom move = 1 1.62366e-11 Iterations, force evaluations = 665 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.548 | 6.548 | 6.548 | 0.0 | 89.20 Neigh | 0.0047688 | 0.0047688 | 0.0047688 | 0.0 | 0.06 Comm | 0.28421 | 0.28421 | 0.28421 | 0.0 | 3.87 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0017014 | 0.0017014 | 0.0017014 | 0.0 | 0.02 Other | | 0.5019 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272569 -3.2119939 -3.2119939 3.0539106 -0.7422104 0.34483892 9.5591033 -3.2119939 0 272600 -3.2120297 -3.2120297 -0.061746925 0.26322662 0.02299968 -0.47146708 -3.2120297 0 272700 -3.2120321 -3.2120321 -0.15825067 -0.38897253 -0.072328136 -0.013451341 -3.2120321 0 272800 -3.2120322 -3.2120322 0.055823269 0.078099149 0.053935369 0.035435289 -3.2120322 0 272900 -3.2120322 -3.2120322 -0.019421568 -0.010707778 -0.025987128 -0.021569797 -3.2120322 0 273000 -3.2120322 -3.2120322 0.0070869798 0.010126762 -0.0022453683 0.013379546 -3.2120322 0 273100 -3.2120322 -3.2120322 -0.0031411317 -0.0034588488 -0.0064212424 0.00045669598 -3.2120322 0 273200 -3.2120322 -3.2120322 0.0011522281 0.00020876931 0.00069921731 0.0025486978 -3.2120322 0 273276 -3.2120322 -3.2120322 6.4326366e-07 2.5188585e-07 1.6573159e-06 2.0589222e-08 -3.2120322 0 Loop time of 7.79214 on 1 procs for 707 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 = -3.21199385037 -3.21203222395 -3.21203222395 Force two-norm initial, final = 0.0142838 6.52563e-08 Force max component initial, final = 0.0138216 1.83789e-08 Final line search alpha, max atom move = 0.5 9.18944e-09 Iterations, force evaluations = 707 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0528 | 7.0528 | 7.0528 | 0.0 | 90.51 Neigh | 0.019427 | 0.019427 | 0.019427 | 0.0 | 0.25 Comm | 0.20085 | 0.20085 | 0.20085 | 0.0 | 2.58 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0018401 | 0.0018401 | 0.0018401 | 0.0 | 0.02 Other | | 0.5169 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273276 -3.2114876 -3.2114876 2.0180575 -0.50058196 0.22861325 6.3261411 -3.2114876 0 273300 -3.2115034 -3.2115034 0.065757545 0.060727012 0.23831374 -0.10176811 -3.2115034 0 273400 -3.2115046 -3.2115046 0.066555254 0.12467562 0.032579735 0.042410405 -3.2115046 0 273500 -3.2115047 -3.2115047 0.03864592 -0.0020084837 0.071295006 0.046651237 -3.2115047 0 273600 -3.2115047 -3.2115047 0.011456958 0.022679382 -0.005046016 0.016737507 -3.2115047 0 273700 -3.2115047 -3.2115047 0.00072270437 0.0017498364 -0.0033364617 0.0037547384 -3.2115047 0 273800 -3.2115047 -3.2115047 -0.0005029481 -0.00049016258 -0.00081355365 -0.00020512807 -3.2115047 0 273871 -3.2115047 -3.2115047 -0.00015985062 -0.00010421879 -0.00023324479 -0.0001420883 -3.2115047 0 Loop time of 6.56634 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21148757495 -3.21150470296 -3.21150470296 Force two-norm initial, final = 0.00945321 4.26259e-07 Force max component initial, final = 0.00914917 3.37379e-07 Final line search alpha, max atom move = 1 3.37379e-07 Iterations, force evaluations = 595 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7834 | 5.7834 | 5.7834 | 0.0 | 88.08 Neigh | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.02 Comm | 0.15407 | 0.15407 | 0.15407 | 0.0 | 2.35 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 0.02 Other | | 0.6255 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273871 -3.2112313 -3.2112313 1.0237499 -0.24913278 0.11247411 3.2079084 -3.2112313 0 273900 -3.2112355 -3.2112355 -0.011026876 -0.001743409 -0.012273992 -0.019063227 -3.2112355 0 274000 -3.2112358 -3.2112358 -0.017764088 -0.0028006688 -0.0064214304 -0.044070165 -3.2112358 0 274100 -3.2112358 -3.2112358 -0.0072697621 0.0015343033 0.0017407097 -0.025084299 -3.2112358 0 274200 -3.2112358 -3.2112358 -0.00052388125 0.00039003043 0.00058547784 -0.002547152 -3.2112358 0 274300 -3.2112358 -3.2112358 0.00056666079 0.0002370377 0.00095415231 0.00050879236 -3.2112358 0 274400 -3.2112358 -3.2112358 -2.3112042e-05 4.4686493e-05 4.0135798e-06 -0.0001180362 -3.2112358 0 274500 -3.2112358 -3.2112358 -4.6357247e-07 -6.3922992e-07 -3.2956658e-07 -4.2192092e-07 -3.2112358 0 274600 -3.2112358 -3.2112358 2.5263267e-08 2.5384084e-08 1.8580069e-08 3.1825647e-08 -3.2112358 0 274671 -3.2112358 -3.2112358 -1.529426e-08 -1.6647333e-08 -1.1566438e-08 -1.766901e-08 -3.2112358 0 Loop time of 8.73821 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21123131865 -3.2112358018 -3.2112358018 Force two-norm initial, final = 0.00479278 4.08814e-11 Force max component initial, final = 0.00464017 2.5558e-11 Final line search alpha, max atom move = 1 2.5558e-11 Iterations, force evaluations = 800 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9238 | 7.9238 | 7.9238 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21312 | 0.21312 | 0.21312 | 0.0 | 2.44 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0020003 | 0.0020003 | 0.0020003 | 0.0 | 0.02 Other | | 0.599 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274671 -3.2112195 -3.2112195 0.062087095 -0.010119413 0.0052224544 0.19115824 -3.2112195 0 274700 -3.2112195 -3.2112195 0.010570151 -0.0043324468 0.019015516 0.017027384 -3.2112195 0 274800 -3.2112195 -3.2112195 0.0027520077 -0.00083198337 0.0066928856 0.0023951207 -3.2112195 0 274900 -3.2112195 -3.2112195 -0.00049641141 4.766536e-06 -0.00095985698 -0.00053414379 -3.2112195 0 274976 -3.2112195 -3.2112195 0.00082002733 0.0010824897 0.00081261108 0.00056498127 -3.2112195 0 Loop time of 3.33856 on 1 procs for 305 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21121948203 -3.2112194984 -3.2112194984 Force two-norm initial, final = 0.000285231 2.13892e-06 Force max component initial, final = 0.000276529 1.56593e-06 Final line search alpha, max atom move = 1 1.56593e-06 Iterations, force evaluations = 305 609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9936 | 2.9936 | 2.9936 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097641 | 0.097641 | 0.097641 | 0.0 | 2.92 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.02 Other | | 0.2465 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274976 -3.2114521 -3.2114521 -0.88154007 0.20881891 -0.098776177 -2.7546629 -3.2114521 0 275000 -3.2114552 -3.2114552 -0.27310724 0.19779808 -0.40181569 -0.61530411 -3.2114552 0 275100 -3.2114555 -3.2114555 -0.0039458019 -0.00083921192 -0.0010008807 -0.0099973131 -3.2114555 0 275200 -3.2114555 -3.2114555 -5.2232285e-05 -1.7218568e-05 3.6115427e-05 -0.00017559371 -3.2114555 0 275300 -3.2114555 -3.2114555 -1.2745911e-05 -1.0668863e-05 1.0803358e-05 -3.8372228e-05 -3.2114555 0 275332 -3.2114555 -3.2114555 -4.3142521e-09 -4.1157081e-08 -4.5900763e-09 3.2804401e-08 -3.2114555 0 Loop time of 3.939 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 = -3.21145206577 -3.21145547523 -3.21145547523 Force two-norm initial, final = 0.00411434 1.92205e-09 Force max component initial, final = 0.00398491 4.29597e-10 Final line search alpha, max atom move = 0.5 2.14798e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5701 | 3.5701 | 3.5701 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1657 | 0.1657 | 0.1657 | 0.0 | 4.21 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.02 Other | | 0.2022 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275332 -3.2119347 -3.2119347 -1.794638 0.44156283 -0.20289425 -5.6225826 -3.2119347 0 275400 -3.2119482 -3.2119482 0.50358228 0.47696995 0.63212641 0.40165049 -3.2119482 0 275500 -3.211949 -3.211949 0.18203607 -0.0021119983 0.25369962 0.29452058 -3.211949 0 275600 -3.2119491 -3.2119491 0.024902147 0.027993929 -0.0045656766 0.051278189 -3.2119491 0 275700 -3.2119492 -3.2119492 0.013294093 0.02554266 -0.013642931 0.027982549 -3.2119492 0 275800 -3.2119492 -3.2119492 -0.006118661 -0.0016270901 -0.017963331 0.0012344378 -3.2119492 0 275900 -3.2119492 -3.2119492 -0.0015853671 -0.0022740855 -0.00060407987 -0.0018779358 -3.2119492 0 276000 -3.2119492 -3.2119492 -2.4013302e-06 0.00010067975 2.5754676e-05 -0.00013363841 -3.2119492 0 276038 -3.2119492 -3.2119492 -9.1380386e-08 4.9510755e-07 -8.2436155e-07 5.5112841e-08 -3.2119492 0 Loop time of 7.74075 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21193466158 -3.21194915793 -3.21194915793 Force two-norm initial, final = 0.0084012 1.01853e-07 Force max component initial, final = 0.00813306 1.90724e-08 Final line search alpha, max atom move = 0.5 9.53621e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0615 | 7.0615 | 7.0615 | 0.0 | 91.23 Neigh | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.02 Comm | 0.20058 | 0.20058 | 0.20058 | 0.0 | 2.59 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0017669 | 0.0017669 | 0.0017669 | 0.0 | 0.02 Other | | 0.475 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276038 -3.2126773 -3.2126773 -2.7243432 0.61833525 -0.31114783 -8.480217 -3.2126773 0 276100 -3.21271 -3.21271 -0.69383311 0.0085253632 -1.3997852 -0.69023951 -3.21271 0 276200 -3.2127107 -3.2127107 -0.01603341 -0.004762451 -0.025943875 -0.017393904 -3.2127107 0 276300 -3.2127108 -3.2127108 0.0018646595 -0.00081184188 -0.0010249581 0.0074307786 -3.2127108 0 276400 -3.2127108 -3.2127108 -0.0033770708 0.001006451 -0.0076897164 -0.0034479472 -3.2127108 0 276500 -3.2127108 -3.2127108 -0.00077085384 -0.0002118814 0.00051649547 -0.0026171756 -3.2127108 0 276600 -3.2127108 -3.2127108 9.6860368e-07 -7.7320995e-06 7.1307624e-06 3.5071482e-06 -3.2127108 0 276700 -3.2127108 -3.2127108 2.8597472e-07 3.0655973e-07 2.6012578e-07 2.9123865e-07 -3.2127108 0 276767 -3.2127108 -3.2127108 -2.069772e-08 -2.7100084e-08 -2.2515976e-09 -3.2741478e-08 -3.2127108 0 Loop time of 8.05926 on 1 procs for 729 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 = -3.21267732362 -3.21271076518 -3.21271076518 Force two-norm initial, final = 0.0126658 1.15022e-10 Force max component initial, final = 0.0122648 4.7353e-11 Final line search alpha, max atom move = 1 4.7353e-11 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3543 | 7.3543 | 7.3543 | 0.0 | 91.25 Neigh | 0.0015991 | 0.0015991 | 0.0015991 | 0.0 | 0.02 Comm | 0.1367 | 0.1367 | 0.1367 | 0.0 | 1.70 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0017016 | 0.0017016 | 0.0017016 | 0.0 | 0.02 Other | | 0.5647 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276767 -3.2136949 -3.2136949 -3.6258148 0.80951832 -0.40923961 -11.277723 -3.2136949 0 276800 -3.2137484 -3.2137484 -0.59743835 -0.61356076 -0.30089586 -0.87785842 -3.2137484 0 276900 -3.2137535 -3.2137535 0.15951297 0.23017241 0.67952444 -0.43115794 -3.2137535 0 277000 -3.2137546 -3.2137546 0.016908403 0.05629527 0.25946285 -0.26503291 -3.2137546 0 277100 -3.2137549 -3.2137549 -0.082800944 -0.065486684 0.036942503 -0.21985865 -3.2137549 0 277200 -3.213755 -3.213755 0.0073609228 -0.0018755587 -0.010136659 0.034094986 -3.213755 0 277300 -3.213755 -3.213755 -0.0010339212 -0.0016151606 -0.0016640175 0.00017741466 -3.213755 0 277400 -3.213755 -3.213755 -0.00032770283 -3.5650389e-05 -0.00017402363 -0.00077343449 -3.213755 0 277473 -3.213755 -3.213755 -1.5439302e-06 -9.5527459e-07 -1.8527293e-06 -1.8237866e-06 -3.213755 0 Loop time of 7.65724 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21369490298 -3.21375500391 -3.21375500391 Force two-norm initial, final = 0.0168446 6.97807e-08 Force max component initial, final = 0.0163071 1.49586e-08 Final line search alpha, max atom move = 0.5 7.47929e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9569 | 6.9569 | 6.9569 | 0.0 | 90.85 Neigh | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.02 Comm | 0.15476 | 0.15476 | 0.15476 | 0.0 | 2.02 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0016115 | 0.0016115 | 0.0016115 | 0.0 | 0.02 Other | | 0.5422 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277473 -3.2150034 -3.2150034 -4.528851 0.9456986 -0.50202794 -14.030224 -3.2150034 0 277500 -3.2150904 -3.2150904 -2.5538314 -1.1394686 -4.4846243 -2.0374015 -3.2150904 0 277600 -3.2150976 -3.2150976 -0.30356033 -0.28763556 -0.40377977 -0.21926565 -3.2150976 0 277700 -3.2150978 -3.2150978 0.0060206413 -0.0075908347 -0.03292615 0.058578908 -3.2150978 0 277800 -3.2150978 -3.2150978 0.035332189 0.045525595 0.031273262 0.029197711 -3.2150978 0 277900 -3.2150978 -3.2150978 0.016761457 0.032214747 0.021551057 -0.0034814332 -3.2150978 0 278000 -3.2150978 -3.2150978 -2.457706e-05 8.9996296e-05 0.00022040839 -0.00038413587 -3.2150978 0 278100 -3.2150978 -3.2150978 -2.7489701e-07 2.6387395e-06 7.526674e-07 -4.2160979e-06 -3.2150978 0 278200 -3.2150978 -3.2150978 7.9732614e-09 -6.7367599e-09 -4.9022876e-09 3.5558832e-08 -3.2150978 0 278300 -3.2150978 -3.2150978 8.9534471e-10 -4.0725919e-09 6.4965035e-10 6.1089757e-09 -3.2150978 0 278346 -3.2150978 -3.2150978 -5.4823653e-10 -1.252788e-09 -8.4926635e-11 -3.0699491e-10 -3.2150978 0 Loop time of 9.52796 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21500344797 -3.21509781603 -3.21509781603 Force two-norm initial, final = 0.020952 1.89535e-12 Force max component initial, final = 0.0202811 1.81022e-12 Final line search alpha, max atom move = 1 1.81022e-12 Iterations, force evaluations = 873 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5831 | 8.5831 | 8.5831 | 0.0 | 90.08 Neigh | 0.017842 | 0.017842 | 0.017842 | 0.0 | 0.19 Comm | 0.14377 | 0.14377 | 0.14377 | 0.0 | 1.51 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0021114 | 0.0021114 | 0.0021114 | 0.0 | 0.02 Other | | 0.7807 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278346 -3.2166175 -3.2166175 -5.4012201 1.0486693 -0.57894195 -16.673388 -3.2166175 0 278400 -3.2167471 -3.2167471 0.2358802 -0.04821036 0.81804282 -0.062191873 -3.2167471 0 278500 -3.2167521 -3.2167521 -0.15827639 -0.5685223 0.12634271 -0.032649592 -3.2167521 0 278600 -3.2167525 -3.2167525 -0.010245962 -0.033228405 -0.059729713 0.062220232 -3.2167525 0 278700 -3.2167525 -3.2167525 -0.0085120335 -0.008567966 -0.010759465 -0.0062086697 -3.2167525 0 278800 -3.2167525 -3.2167525 -0.0017712933 -0.0046484797 -0.00087205586 0.00020665556 -3.2167525 0 278900 -3.2167525 -3.2167525 3.8332434e-05 0.00011948832 -0.00025717254 0.00025268153 -3.2167525 0 278972 -3.2167525 -3.2167525 0.00014975814 0.00010598048 0.0004379291 -9.4635169e-05 -3.2167525 0 Loop time of 6.85238 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21661745015 -3.21675252147 -3.21675252147 Force two-norm initial, final = 0.0248956 6.66263e-07 Force max component initial, final = 0.0240929 6.32559e-07 Final line search alpha, max atom move = 1 6.32559e-07 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2048 | 6.2048 | 6.2048 | 0.0 | 90.55 Neigh | 0.019425 | 0.019425 | 0.019425 | 0.0 | 0.28 Comm | 0.13107 | 0.13107 | 0.13107 | 0.0 | 1.91 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.001565 | 0.001565 | 0.001565 | 0.0 | 0.02 Other | | 0.4953 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278972 -3.2185419 -3.2185419 -6.2228536 1.0717748 -0.63506528 -19.10527 -3.2185419 0 279000 -3.2186914 -3.2186914 -0.89864766 1.6912503 -3.4098761 -0.97731723 -3.2186914 0 279100 -3.2187205 -3.2187205 -0.16317566 -0.42636639 0.85672901 -0.91988961 -3.2187205 0 279200 -3.2187213 -3.2187213 -0.0099257813 -0.035268109 0.079674743 -0.074183978 -3.2187213 0 279300 -3.2187213 -3.2187213 -0.000133226 -3.4900588e-06 -0.0011989727 0.00080278472 -3.2187213 0 279327 -3.2187213 -3.2187213 -1.6413464e-06 -2.9663861e-05 -2.5583973e-05 5.0323794e-05 -3.2187213 0 Loop time of 3.90208 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 = -3.21854185609 -3.21872129371 -3.21872129371 Force two-norm initial, final = 0.0285203 3.09507e-07 Force max component initial, final = 0.027595 7.26863e-08 Final line search alpha, max atom move = 0.5 3.63432e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6598 | 3.6598 | 3.6598 | 0.0 | 93.79 Neigh | 0.037283 | 0.037283 | 0.037283 | 0.0 | 0.96 Comm | 0.051735 | 0.051735 | 0.051735 | 0.0 | 1.33 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.02 Other | | 0.1522 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 279327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279327 -3.22076 -3.22076 -6.9099435 0.99289702 -0.62206725 -21.10066 -3.22076 0 279400 -3.2209676 -3.2209676 -0.22846165 -0.79405335 0.38537601 -0.27670761 -3.2209676 0 279500 -3.2209791 -3.2209791 0.2793491 0.61660718 -0.13606203 0.35750213 -3.2209791 0 279600 -3.2209808 -3.2209808 0.14516287 0.26168626 -0.07451855 0.24832091 -3.2209808 0 279700 -3.2209813 -3.2209813 -0.011755335 0.046025124 -0.011580346 -0.069710782 -3.2209813 0 279800 -3.2209813 -3.2209813 -0.022562729 -0.016144109 -0.026999132 -0.024544946 -3.2209813 0 279900 -3.2209813 -3.2209813 5.5852804e-05 -0.00031645629 3.645489e-05 0.00044755981 -3.2209813 0 280000 -3.2209813 -3.2209813 5.3737561e-05 5.4967823e-05 1.9728704e-05 8.6516155e-05 -3.2209813 0 280034 -3.2209813 -3.2209813 9.004044e-08 1.7069893e-07 1.3479158e-08 8.5943235e-08 -3.2209813 0 Loop time of 7.69164 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 = -3.22076003463 -3.22098128505 -3.22098128505 Force two-norm initial, final = 0.0314912 6.90346e-09 Force max component initial, final = 0.0304621 1.57003e-09 Final line search alpha, max atom move = 0.5 7.85013e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8231 | 6.8231 | 6.8231 | 0.0 | 88.71 Neigh | 0.020967 | 0.020967 | 0.020967 | 0.0 | 0.27 Comm | 0.13923 | 0.13923 | 0.13923 | 0.0 | 1.81 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.001699 | 0.001699 | 0.001699 | 0.0 | 0.02 Other | | 0.7063 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 280034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280034 -3.2232133 -3.2232133 -7.3631322 0.76247917 -0.52242444 -22.329451 -3.2232133 0 280100 -3.2234526 -3.2234526 0.10256811 -0.90779743 2.2489481 -1.0334463 -3.2234526 0 280200 -3.2234632 -3.2234632 -0.0021933569 -0.035564828 -0.0045643899 0.033549147 -3.2234632 0 280300 -3.2234633 -3.2234633 -0.020741552 -0.071763171 -0.0069512407 0.016489755 -3.2234633 0 280400 -3.2234633 -3.2234633 -0.00039746828 -0.00040021783 -0.00038000267 -0.00041218435 -3.2234633 0 280500 -3.2234633 -3.2234633 2.1326734e-05 -0.00017731915 0.00012619525 0.0001151041 -3.2234633 0 280600 -3.2234633 -3.2234633 6.6405103e-06 -1.4217943e-05 5.4564798e-06 2.8682994e-05 -3.2234633 0 280700 -3.2234633 -3.2234633 -8.5801929e-07 6.3230689e-06 -3.0594081e-06 -5.8377187e-06 -3.2234633 0 280740 -3.2234633 -3.2234633 2.2237584e-09 6.7926304e-08 -8.4704862e-08 2.3449834e-08 -3.2234633 0 Loop time of 7.66191 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 = -3.22321328974 -3.22346326843 -3.22346326843 Force two-norm initial, final = 0.0333176 2.02471e-09 Force max component initial, final = 0.0322191 4.48335e-10 Final line search alpha, max atom move = 0.5 2.24168e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9959 | 6.9959 | 6.9959 | 0.0 | 91.31 Neigh | 0.022492 | 0.022492 | 0.022492 | 0.0 | 0.29 Comm | 0.11902 | 0.11902 | 0.11902 | 0.0 | 1.55 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0016496 | 0.0016496 | 0.0016496 | 0.0 | 0.02 Other | | 0.5225 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 280740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280740 -3.2257734 -3.2257734 -7.4307885 0.32912145 -0.27793077 -22.343556 -3.2257734 0 280800 -3.2260062 -3.2260062 0.4949262 -0.58014153 0.82822345 1.2366967 -3.2260062 0 280900 -3.2260223 -3.2260223 0.31595983 0.56866036 -0.54952823 0.92874737 -3.2260223 0 281000 -3.2260243 -3.2260243 0.055724508 0.16224019 0.067461568 -0.062528237 -3.2260243 0 281100 -3.2260244 -3.2260244 1.6193806e-05 -0.031565165 0.025562497 0.0060512497 -3.2260244 0 281200 -3.2260244 -3.2260244 -0.058243238 -0.05959781 -0.053158691 -0.061973214 -3.2260244 0 281300 -3.2260244 -3.2260244 -0.0058792991 -0.021175543 0.011428599 -0.0078909537 -3.2260244 0 281400 -3.2260244 -3.2260244 0.015085577 -0.0085857991 0.040093976 0.013748553 -3.2260244 0 281500 -3.2260244 -3.2260244 -0.00067386863 -0.00011404749 -0.00044994897 -0.0014576094 -3.2260244 0 281600 -3.2260244 -3.2260244 -0.0008832069 -0.0034680354 0.0003225938 0.00049582092 -3.2260244 0 281700 -3.2260244 -3.2260244 5.1587588e-05 -3.0885373e-05 8.9685296e-05 9.596284e-05 -3.2260244 0 281797 -3.2260244 -3.2260244 7.1140813e-09 1.9833315e-07 -1.9678795e-08 -1.5731211e-07 -3.2260244 0 Loop time of 11.4659 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 = -3.22577336007 -3.22602443194 -3.22602443194 Force two-norm initial, final = 0.0333323 1.28749e-08 Force max component initial, final = 0.0322221 2.96522e-09 Final line search alpha, max atom move = 0.5 1.48261e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.395 | 10.395 | 10.395 | 0.0 | 90.66 Neigh | 0.004658 | 0.004658 | 0.004658 | 0.0 | 0.04 Comm | 0.2349 | 0.2349 | 0.2349 | 0.0 | 2.05 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.018723 | 0.018723 | 0.018723 | 0.0 | 0.16 Other | | 0.8122 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281797 -3.2282179 -3.2282179 -6.907026 -0.34367377 0.17273877 -20.550143 -3.2282179 0 281800 -3.2282442 -3.2282442 5.2075244 -5.4496283 -5.7978848 26.870086 -3.2282442 0 281900 -3.2284242 -3.2284242 0.1130495 -0.35805062 0.29529439 0.40190474 -3.2284242 0 282000 -3.228426 -3.228426 -0.012958041 0.22719114 -0.029193937 -0.23687133 -3.228426 0 282100 -3.2284275 -3.2284275 0.023843805 0.061082487 0.18209867 -0.17164974 -3.2284275 0 282200 -3.2284287 -3.2284287 0.095284032 0.31574591 0.1449398 -0.17483362 -3.2284287 0 282300 -3.2284289 -3.2284289 -0.024606884 0.021164659 -0.042826852 -0.052158459 -3.2284289 0 282400 -3.2284289 -3.2284289 -0.0031178515 0.00042082965 -0.012742408 0.0029680241 -3.2284289 0 282500 -3.2284289 -3.2284289 -0.0029666314 -0.0031789266 -0.010074545 0.0043535771 -3.2284289 0 282573 -3.2284289 -3.2284289 -0.00035795322 -0.00016969769 -0.00018693722 -0.00071722475 -3.2284289 0 Loop time of 8.40082 on 1 procs for 776 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 = -3.22821786817 -3.22842889851 -3.22842889851 Force two-norm initial, final = 0.0306698 1.22647e-06 Force max component initial, final = 0.0296204 1.03387e-06 Final line search alpha, max atom move = 1 1.03387e-06 Iterations, force evaluations = 776 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.567 | 7.567 | 7.567 | 0.0 | 90.07 Neigh | 0.006232 | 0.006232 | 0.006232 | 0.0 | 0.07 Comm | 0.22378 | 0.22378 | 0.22378 | 0.0 | 2.66 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.034368 | 0.034368 | 0.034368 | 0.0 | 0.41 Other | | 0.5692 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282573 -3.2302308 -3.2302308 -5.5870253 -1.2486494 0.87287161 -16.385298 -3.2302308 0 282600 -3.2303543 -3.2303543 -2.1767357 -1.6441109 -3.7316635 -1.1544326 -3.2303543 0 282700 -3.2303615 -3.2303615 0.13217654 0.20783647 -0.049858351 0.23855151 -3.2303615 0 282800 -3.2303623 -3.2303623 0.086371272 -0.025110052 0.21160525 0.072618614 -3.2303623 0 282900 -3.2303627 -3.2303627 0.083207435 0.079674179 0.1356275 0.03432062 -3.2303627 0 283000 -3.230363 -3.230363 -0.0051312321 -0.018174641 -0.019703912 0.022484856 -3.230363 0 283100 -3.230363 -3.230363 0.0030586581 0.0012587873 0.0013212065 0.0065959806 -3.230363 0 283200 -3.230363 -3.230363 0.003555141 0.0044838261 0.0043543366 0.0018272604 -3.230363 0 283300 -3.230363 -3.230363 -0.00027222257 -0.00035286598 -0.00072909387 0.00026529212 -3.230363 0 283400 -3.230363 -3.230363 2.1572359e-06 -1.3714998e-07 6.004471e-07 6.0084107e-06 -3.230363 0 283416 -3.230363 -3.230363 -2.1700328e-07 6.0053267e-07 6.8182942e-07 -1.9333719e-06 -3.230363 0 Loop time of 9.20042 on 1 procs for 843 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 = -3.23023083605 -3.23036300514 -3.23036300514 Force two-norm initial, final = 0.0245607 6.05432e-09 Force max component initial, final = 0.0236067 2.78568e-09 Final line search alpha, max atom move = 0.5 1.39284e-09 Iterations, force evaluations = 843 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3009 | 8.3009 | 8.3009 | 0.0 | 90.22 Neigh | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.02 Comm | 0.14271 | 0.14271 | 0.14271 | 0.0 | 1.55 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.0020087 | 0.0020087 | 0.0020087 | 0.0 | 0.02 Other | | 0.7528 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283416 -3.2314712 -3.2314712 -3.4248293 -2.2481052 1.7903588 -9.8167415 -3.2314712 0 283500 -3.231517 -3.231517 0.079339495 -0.46373982 0.53222046 0.16953784 -3.231517 0 283600 -3.2315175 -3.2315175 0.011900494 0.0088143427 0.0073788942 0.019508245 -3.2315175 0 283700 -3.2315175 -3.2315175 -0.0049697149 -0.0058177616 -0.00050703706 -0.008584346 -3.2315175 0 283800 -3.2315175 -3.2315175 -0.00023800358 -0.00044068317 -0.0014230799 0.0011497523 -3.2315175 0 283882 -3.2315175 -3.2315175 -4.4169817e-05 -1.4849997e-05 4.6993148e-05 -0.0001646526 -3.2315175 0 Loop time of 5.06101 on 1 procs for 466 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23147119384 -3.23151753881 -3.23151753881 Force two-norm initial, final = 0.0152362 2.73875e-07 Force max component initial, final = 0.0141384 2.3715e-07 Final line search alpha, max atom move = 0.5 1.18575e-07 Iterations, force evaluations = 466 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6057 | 4.6057 | 4.6057 | 0.0 | 91.00 Neigh | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.03 Comm | 0.1381 | 0.1381 | 0.1381 | 0.0 | 2.73 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.02 Other | | 0.3144 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283882 -3.2317213 -3.2317213 -0.71231754 -3.1775874 2.7479298 -1.707295 -3.2317213 0 283900 -3.231723 -3.231723 -0.18919578 -0.53679498 -0.32724646 0.29645409 -3.231723 0 284000 -3.2317231 -3.2317231 -0.0027769214 -0.0038330529 -0.0032531936 -0.0012445178 -3.2317231 0 284100 -3.2317231 -3.2317231 -0.00011531838 -0.00025846395 -0.00034724659 0.00025975541 -3.2317231 0 284200 -3.2317231 -3.2317231 -7.3910481e-06 -1.442304e-05 -2.0221076e-05 1.2470972e-05 -3.2317231 0 284211 -3.2317231 -3.2317231 -1.0911435e-05 -1.3518081e-05 -1.692396e-05 -2.2922647e-06 -3.2317231 0 Loop time of 3.61372 on 1 procs for 329 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 = -3.23172132017 -3.23172313393 -3.23172313393 Force two-norm initial, final = 0.00656616 3.15063e-08 Force max component initial, final = 0.00457557 2.43661e-08 Final line search alpha, max atom move = 1 2.43661e-08 Iterations, force evaluations = 329 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2342 | 3.2342 | 3.2342 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09886 | 0.09886 | 0.09886 | 0.0 | 2.74 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.02 Other | | 0.2796 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284211 -3.231021 -3.231021 1.9801417 -3.8104652 3.5241798 6.2267105 -3.231021 0 284300 -3.2310385 -3.2310385 0.24445424 0.34177519 0.29960763 0.091979893 -3.2310385 0 284400 -3.2310391 -3.2310391 0.011911824 -0.0014148835 -0.052154794 0.08930515 -3.2310391 0 284500 -3.2310391 -3.2310391 -0.012449989 -0.0093514571 -0.017591675 -0.010406835 -3.2310391 0 284600 -3.2310391 -3.2310391 0.0039446087 0.003030966 0.0014946706 0.0073081894 -3.2310391 0 284700 -3.2310391 -3.2310391 0.0001494193 -0.00069129258 -0.00027439277 0.0014139433 -3.2310391 0 284800 -3.2310391 -3.2310391 -8.8004121e-05 -0.00013153839 -0.00018851803 5.6044052e-05 -3.2310391 0 284900 -3.2310391 -3.2310391 -2.4367345e-05 -2.4310957e-05 -2.1850199e-05 -2.694088e-05 -3.2310391 0 284905 -3.2310391 -3.2310391 1.7153456e-05 2.935229e-05 4.6392868e-05 -2.4284789e-05 -3.2310391 0 Loop time of 7.58033 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23102098917 -3.23103910399 -3.23103910399 Force two-norm initial, final = 0.011932 8.99463e-08 Force max component initial, final = 0.00896581 6.67995e-08 Final line search alpha, max atom move = 1 6.67995e-08 Iterations, force evaluations = 694 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6788 | 6.6788 | 6.6788 | 0.0 | 88.11 Neigh | 0.0015121 | 0.0015121 | 0.0015121 | 0.0 | 0.02 Comm | 0.25296 | 0.25296 | 0.25296 | 0.0 | 3.34 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.001802 | 0.001802 | 0.001802 | 0.0 | 0.02 Other | | 0.645 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284905 -3.2296456 -3.2296456 4.0882016 -4.0446477 3.9258427 12.38341 -3.2296456 0 285000 -3.2297126 -3.2297126 0.012160594 -0.012647837 -0.00010449244 0.049234111 -3.2297126 0 285100 -3.2297126 -3.2297126 0.014211948 0.018194176 -0.0057338586 0.030175526 -3.2297126 0 285200 -3.2297126 -3.2297126 3.7408874e-05 -2.6913375e-05 5.861279e-06 0.00013327872 -3.2297126 0 285264 -3.2297126 -3.2297126 4.8816833e-08 -1.6609872e-06 1.4458998e-06 3.615379e-07 -3.2297126 0 Loop time of 3.93617 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 = -3.22964563206 -3.22971263172 -3.22971263172 Force two-norm initial, final = 0.0201988 9.71569e-09 Force max component initial, final = 0.0178327 2.39289e-09 Final line search alpha, max atom move = 0.5 1.19645e-09 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4915 | 3.4915 | 3.4915 | 0.0 | 88.70 Neigh | 0.019363 | 0.019363 | 0.019363 | 0.0 | 0.49 Comm | 0.068061 | 0.068061 | 0.068061 | 0.0 | 1.73 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.02 Other | | 0.3562 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285264 -3.2282668 -3.2282668 4.466618 0.89744243 -0.44647538 12.948887 -3.2282668 0 285300 -3.2283346 -3.2283346 -1.2164485 -1.9861656 -0.60891569 -1.0542642 -3.2283346 0 285400 -3.2283384 -3.2283384 0.12286038 0.27379816 0.019613393 0.075169581 -3.2283384 0 285500 -3.2283385 -3.2283385 -0.026246513 -0.04243786 -0.037762884 0.0014612068 -3.2283385 0 285600 -3.2283385 -3.2283385 0.0099697517 0.00592703 0.021320224 0.002662001 -3.2283385 0 285700 -3.2283385 -3.2283385 0.003190852 -0.0017607309 0.0038775668 0.0074557202 -3.2283385 0 285795 -3.2283385 -3.2283385 0.00077203517 0.00074742054 0.00063541173 0.00093327323 -3.2283385 0 Loop time of 5.82583 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22826682152 -3.22833854 -3.22833854 Force two-norm initial, final = 0.0193907 1.95232e-06 Force max component initial, final = 0.0186512 1.34419e-06 Final line search alpha, max atom move = 1 1.34419e-06 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1822 | 5.1822 | 5.1822 | 0.0 | 88.95 Neigh | 0.0046501 | 0.0046501 | 0.0046501 | 0.0 | 0.08 Comm | 0.17439 | 0.17439 | 0.17439 | 0.0 | 2.99 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.02 Other | | 0.4632 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285795 -3.2264168 -3.2264168 5.8260754 -3.4555021 3.3644705 17.569258 -3.2264168 0 285800 -3.2265013 -3.2265013 -7.3184756 -7.8726463 -1.6211174 -12.461663 -3.2265013 0 285900 -3.2265443 -3.2265443 -0.014617184 -0.1947811 -0.3971935 0.54812305 -3.2265443 0 286000 -3.2265455 -3.2265455 -0.13320955 -0.25380117 -0.15020611 0.0043786374 -3.2265455 0 286100 -3.2265456 -3.2265456 -0.063780753 -0.030239029 -0.070345588 -0.090757644 -3.2265456 0 286200 -3.2265456 -3.2265456 0.016159779 -0.0039343537 -0.022968411 0.075382101 -3.2265456 0 286300 -3.2265456 -3.2265456 0.00064996061 -0.00024504718 0.0018785203 0.00031640867 -3.2265456 0 286400 -3.2265456 -3.2265456 -0.0039922745 -0.0052101799 -0.0020535746 -0.004713069 -3.2265456 0 286500 -3.2265456 -3.2265456 1.6521181e-07 3.2813262e-07 6.0688629e-07 -4.3938349e-07 -3.2265456 0 286520 -3.2265456 -3.2265456 2.781574e-05 -6.2343354e-06 0.00012076001 -3.107845e-05 -3.2265456 0 Loop time of 7.95276 on 1 procs for 725 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 = -3.22641678383 -3.22654564018 -3.22654564018 Force two-norm initial, final = 0.0271321 1.94406e-07 Force max component initial, final = 0.0253125 1.74025e-07 Final line search alpha, max atom move = 0.5 8.70124e-08 Iterations, force evaluations = 725 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.056 | 7.056 | 7.056 | 0.0 | 88.72 Neigh | 0.053457 | 0.053457 | 0.053457 | 0.0 | 0.67 Comm | 0.2011 | 0.2011 | 0.2011 | 0.0 | 2.53 Output | 0.016582 | 0.016582 | 0.016582 | 0.0 | 0.21 Modify | 0.0017436 | 0.0017436 | 0.0017436 | 0.0 | 0.02 Other | | 0.6238 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24966 ave 24966 max 24966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24966 Ave neighs/atom = 215.224 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286520 -3.2246245 -3.2246245 5.9718701 -3.1122834 3.0700119 17.957882 -3.2246245 0 286600 -3.2247572 -3.2247572 -0.017350146 -0.010364482 -0.024481055 -0.017204902 -3.2247572 0 286700 -3.2247574 -3.2247574 -0.041595123 -0.089809304 0.0063148431 -0.041290907 -3.2247574 0 286800 -3.2247574 -3.2247574 -0.0023165745 -0.0043483262 -0.0032594406 0.00065804323 -3.2247574 0 286900 -3.2247574 -3.2247574 0.00027689599 0.00038084817 -0.00016226875 0.00061210854 -3.2247574 0 287000 -3.2247574 -3.2247574 0.00032370369 -7.5666388e-06 0.00030404423 0.00067463347 -3.2247574 0 287010 -3.2247574 -3.2247574 0.0003765091 -0.0010439529 0.001010916 0.0011625642 -3.2247574 0 Loop time of 5.36738 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22462452675 -3.22475743326 -3.22475743326 Force two-norm initial, final = 0.0275262 2.70271e-06 Force max component initial, final = 0.025881 1.67541e-06 Final line search alpha, max atom move = 1 1.67541e-06 Iterations, force evaluations = 490 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7605 | 4.7605 | 4.7605 | 0.0 | 88.69 Neigh | 0.057525 | 0.057525 | 0.057525 | 0.0 | 1.07 Comm | 0.22116 | 0.22116 | 0.22116 | 0.0 | 4.12 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.02 Other | | 0.3269 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287010 -3.223015 -3.223015 5.53023 -2.6612135 2.6329543 16.618949 -3.223015 0 287100 -3.2231288 -3.2231288 -0.07813084 0.157573 -0.15328594 -0.23867958 -3.2231288 0 287200 -3.2231289 -3.2231289 0.0019365104 0.0042272995 -0.0055113593 0.007093591 -3.2231289 0 287300 -3.2231289 -3.2231289 0.00012262976 -0.00042865237 -0.000361728 0.0011582697 -3.2231289 0 287365 -3.2231289 -3.2231289 -9.2365284e-08 3.4002498e-06 -2.6164026e-06 -1.0609431e-06 -3.2231289 0 Loop time of 3.89096 on 1 procs for 355 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 = -3.22301496795 -3.22312888036 -3.22312888036 Force two-norm initial, final = 0.0253723 8.60093e-08 Force max component initial, final = 0.0239598 2.19093e-08 Final line search alpha, max atom move = 0.5 1.09546e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5095 | 3.5095 | 3.5095 | 0.0 | 90.20 Neigh | 0.038847 | 0.038847 | 0.038847 | 0.0 | 1.00 Comm | 0.088202 | 0.088202 | 0.088202 | 0.0 | 2.27 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.02 Other | | 0.2534 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287365 -3.2216623 -3.2216623 4.7495858 -2.1620468 2.1316502 14.279154 -3.2216623 0 287400 -3.2217412 -3.2217412 -1.3841268 -1.0465234 -2.1277455 -0.97811165 -3.2217412 0 287500 -3.2217464 -3.2217464 0.24257544 0.32836017 0.18657633 0.21278983 -3.2217464 0 287600 -3.2217469 -3.2217469 -0.027546229 -0.059468415 0.0049997641 -0.028170037 -3.2217469 0 287700 -3.2217469 -3.2217469 0.0042103021 0.064515312 -0.058656606 0.0067722004 -3.2217469 0 287800 -3.2217469 -3.2217469 7.2775738e-05 7.7062809e-05 8.1742039e-05 5.9522367e-05 -3.2217469 0 287900 -3.2217469 -3.2217469 3.9258362e-05 6.0104049e-05 0.00021252362 -0.00015485258 -3.2217469 0 288000 -3.2217469 -3.2217469 4.0768564e-06 8.8781669e-05 2.6656034e-05 -0.00010320713 -3.2217469 0 288071 -3.2217469 -3.2217469 -3.7739554e-09 -2.5339386e-07 1.6081603e-07 8.1255966e-08 -3.2217469 0 Loop time of 7.78413 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 = -3.22166229717 -3.22174688685 -3.22174688685 Force two-norm initial, final = 0.0217408 1.32971e-08 Force max component initial, final = 0.0205935 2.86673e-09 Final line search alpha, max atom move = 0.5 1.43337e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0481 | 7.0481 | 7.0481 | 0.0 | 90.54 Neigh | 0.057699 | 0.057699 | 0.057699 | 0.0 | 0.74 Comm | 0.25345 | 0.25345 | 0.25345 | 0.0 | 3.26 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.034184 | 0.034184 | 0.034184 | 0.0 | 0.44 Other | | 0.3905 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288071 -3.220599 -3.220599 3.7918328 -1.6425673 1.6317683 11.386297 -3.220599 0 288100 -3.2206505 -3.2206505 0.009045236 -0.20885565 -0.97787875 1.2138701 -3.2206505 0 288200 -3.2206532 -3.2206532 0.14982841 0.1528201 0.12525662 0.17140852 -3.2206532 0 288300 -3.2206533 -3.2206533 0.011986416 -0.0052370939 -0.013594853 0.054791195 -3.2206533 0 288400 -3.2206533 -3.2206533 -0.021845903 -0.043798889 -0.012959413 -0.0087794072 -3.2206533 0 288500 -3.2206533 -3.2206533 0.0091949875 0.021026774 -0.0052177804 0.011775969 -3.2206533 0 288600 -3.2206533 -3.2206533 2.0044019e-05 4.735601e-05 -1.2784809e-05 2.5560854e-05 -3.2206533 0 288673 -3.2206533 -3.2206533 -1.7752512e-06 -3.1209815e-06 5.963463e-08 -2.2644067e-06 -3.2206533 0 Loop time of 6.57894 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22059896344 -3.22065331719 -3.22065331719 Force two-norm initial, final = 0.0173027 5.60612e-09 Force max component initial, final = 0.0164263 4.50372e-09 Final line search alpha, max atom move = 1 4.50372e-09 Iterations, force evaluations = 602 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7581 | 5.7581 | 5.7581 | 0.0 | 87.52 Neigh | 0.035703 | 0.035703 | 0.035703 | 0.0 | 0.54 Comm | 0.12967 | 0.12967 | 0.12967 | 0.0 | 1.97 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0014813 | 0.0014813 | 0.0014813 | 0.0 | 0.02 Other | | 0.6538 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288673 -3.2198356 -3.2198356 2.7476683 -1.1378597 1.145023 8.2358417 -3.2198356 0 288700 -3.2198629 -3.2198629 0.92919387 0.40762929 2.133198 0.24675431 -3.2198629 0 288800 -3.2198645 -3.2198645 -0.030695523 -0.0532602 0.0065618576 -0.045388226 -3.2198645 0 288900 -3.2198645 -3.2198645 -0.028178965 -0.059730992 -0.00088176198 -0.023924142 -3.2198645 0 289000 -3.2198645 -3.2198645 -5.2443391e-05 0.00036240987 -0.00047391895 -4.5821091e-05 -3.2198645 0 289051 -3.2198645 -3.2198645 -8.0999787e-06 -1.2089535e-05 -7.9225544e-06 -4.2878469e-06 -3.2198645 0 Loop time of 4.1182 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 = -3.21983564768 -3.2198644729 -3.2198644729 Force two-norm initial, final = 0.0124969 1.28338e-07 Force max component initial, final = 0.0118843 2.4514e-08 Final line search alpha, max atom move = 0.5 1.2257e-08 Iterations, force evaluations = 378 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6985 | 3.6985 | 3.6985 | 0.0 | 89.81 Neigh | 0.019387 | 0.019387 | 0.019387 | 0.0 | 0.47 Comm | 0.068807 | 0.068807 | 0.068807 | 0.0 | 1.67 Output | 0.016485 | 0.016485 | 0.016485 | 0.0 | 0.40 Modify | 0.053824 | 0.053824 | 0.053824 | 0.0 | 1.31 Other | | 0.2612 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289051 -3.2193737 -3.2193737 1.6681973 -0.67647004 0.68195041 4.9991115 -3.2193737 0 289100 -3.2193843 -3.2193843 -0.10616783 -0.1063767 -0.14928939 -0.062837405 -3.2193843 0 289200 -3.2193845 -3.2193845 -0.013670873 -0.018867266 -0.016532743 -0.0056126096 -3.2193845 0 289300 -3.2193845 -3.2193845 -0.0004352824 -0.00073871721 -0.00081739371 0.00025026371 -3.2193845 0 289400 -3.2193845 -3.2193845 -7.7191219e-05 -0.00012347851 -0.00010187134 -6.2238004e-06 -3.2193845 0 289404 -3.2193845 -3.2193845 2.7322966e-06 5.0668264e-06 5.2518289e-06 -2.1217656e-06 -3.2193845 0 Loop time of 3.86735 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 = -3.2193736948 -3.21938448403 -3.21938448403 Force two-norm initial, final = 0.00757992 2.29118e-08 Force max component initial, final = 0.00721503 7.58057e-09 Final line search alpha, max atom move = 0.5 3.79029e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4176 | 3.4176 | 3.4176 | 0.0 | 88.37 Neigh | 0.017865 | 0.017865 | 0.017865 | 0.0 | 0.46 Comm | 0.10011 | 0.10011 | 0.10011 | 0.0 | 2.59 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.02 Other | | 0.3308 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289404 -3.2192118 -3.2192118 0.59016167 -0.24620421 0.23613247 1.7805567 -3.2192118 0 289500 -3.2192132 -3.2192132 0.020418728 0.038965458 -0.033996815 0.056287543 -3.2192132 0 289600 -3.2192132 -3.2192132 0.011089929 -5.8698498e-05 0.024297748 0.0090307388 -3.2192132 0 289700 -3.2192132 -3.2192132 0.0013092905 0.0026676644 0.00061651462 0.00064369233 -3.2192132 0 289800 -3.2192132 -3.2192132 3.2432797e-05 -9.1220373e-06 1.8820768e-05 8.7599659e-05 -3.2192132 0 289900 -3.2192132 -3.2192132 1.1454306e-06 -3.7049931e-05 -1.328782e-05 5.3774044e-05 -3.2192132 0 289979 -3.2192132 -3.2192132 9.22312e-06 1.2689942e-05 1.3662732e-05 1.3166852e-06 -3.2192132 0 Loop time of 6.33532 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 = -3.21921178559 -3.21921316986 -3.21921316986 Force two-norm initial, final = 0.00269902 2.82957e-08 Force max component initial, final = 0.0025701 1.97219e-08 Final line search alpha, max atom move = 1 1.97219e-08 Iterations, force evaluations = 575 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7702 | 5.7702 | 5.7702 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099977 | 0.099977 | 0.099977 | 0.0 | 1.58 Output | 0.0165 | 0.0165 | 0.0165 | 0.0 | 0.26 Modify | 0.0014784 | 0.0014784 | 0.0014784 | 0.0 | 0.02 Other | | 0.4472 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289979 -3.219349 -3.219349 -0.46327622 0.19170853 -0.18352705 -1.3980101 -3.219349 0 290000 -3.2193498 -3.2193498 0.088138031 0.063232771 0.22053575 -0.019354425 -3.2193498 0 290100 -3.2193498 -3.2193498 0.0046550311 0.02409964 -0.0025413958 -0.0075931508 -3.2193498 0 290200 -3.2193498 -3.2193498 -0.00019423293 0.00038405642 -0.00014174597 -0.00082500924 -3.2193498 0 290300 -3.2193498 -3.2193498 -0.00014830867 -5.5568136e-05 -0.00021580337 -0.0001735545 -3.2193498 0 290332 -3.2193498 -3.2193498 -5.3917216e-07 -1.4184107e-06 2.1136056e-07 -4.1046632e-07 -3.2193498 0 Loop time of 3.89396 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 = -3.21934898682 -3.21934984761 -3.21934984761 Force two-norm initial, final = 0.00211751 7.16993e-09 Force max component initial, final = 0.00201801 2.04738e-09 Final line search alpha, max atom move = 0.5 1.02369e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.551 | 3.551 | 3.551 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10017 | 0.10017 | 0.10017 | 0.0 | 2.57 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.02 Other | | 0.2417 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290332 -3.2197858 -3.2197858 -1.4992327 0.60265988 -0.59961902 -4.500739 -3.2197858 0 290400 -3.2197949 -3.2197949 -0.041959848 -0.04750436 -0.080191992 0.001816807 -3.2197949 0 290500 -3.2197949 -3.2197949 -0.0005772397 -0.0061493192 0.0051575915 -0.00073999136 -3.2197949 0 290600 -3.2197949 -3.2197949 -0.0012489985 -0.0027905784 -0.0024817866 0.0015253695 -3.2197949 0 290700 -3.2197949 -3.2197949 0.00043044967 0.0009082449 -0.00086462285 0.001247727 -3.2197949 0 290768 -3.2197949 -3.2197949 -2.3246203e-05 2.4060586e-05 -0.00019472489 0.00010092569 -3.2197949 0 Loop time of 4.75565 on 1 procs for 436 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 = -3.21978583828 -3.21979490406 -3.21979490406 Force two-norm initial, final = 0.00681633 3.40986e-07 Force max component initial, final = 0.00649654 2.81046e-07 Final line search alpha, max atom move = 0.5 1.40523e-07 Iterations, force evaluations = 436 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4046 | 4.4046 | 4.4046 | 0.0 | 92.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12068 | 0.12068 | 0.12068 | 0.0 | 2.54 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.02 Other | | 0.2291 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290768 -3.2205237 -3.2205237 -2.4796395 1.0014346 -1.0092286 -7.4311246 -3.2205237 0 290800 -3.220547 -3.220547 0.63723755 0.20634794 0.75420373 0.95116098 -3.220547 0 290900 -3.2205489 -3.2205489 -0.074587058 -0.040065271 -0.1152778 -0.068418107 -3.2205489 0 291000 -3.220549 -3.220549 0.0097154711 0.018159888 0.0069696093 0.0040169162 -3.220549 0 291100 -3.220549 -3.220549 -0.0026369659 -0.0025104294 -0.0059651932 0.0005647249 -3.220549 0 291200 -3.220549 -3.220549 -0.0013538967 -0.00012278116 -0.0032021443 -0.00073676462 -3.220549 0 291287 -3.220549 -3.220549 -6.1797982e-05 -0.00030858903 -0.00011519201 0.00023838709 -3.220549 0 Loop time of 5.67579 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22052365824 -3.22054897327 -3.22054897327 Force two-norm initial, final = 0.0112636 5.99851e-07 Force max component initial, final = 0.0107252 4.45295e-07 Final line search alpha, max atom move = 1 4.45295e-07 Iterations, force evaluations = 519 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1069 | 5.1069 | 5.1069 | 0.0 | 89.98 Neigh | 0.0016141 | 0.0016141 | 0.0016141 | 0.0 | 0.03 Comm | 0.19394 | 0.19394 | 0.19394 | 0.0 | 3.42 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.02 Other | | 0.3719 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291287 -3.2215604 -3.2215604 -3.4067449 1.4060789 -1.4225636 -10.20375 -3.2215604 0 291300 -3.2215998 -3.2215998 -0.52173891 -0.87509115 -0.21308034 -0.47704524 -3.2215998 0 291400 -3.2216084 -3.2216084 0.15328174 0.37329624 -0.30329645 0.38984541 -3.2216084 0 291500 -3.2216088 -3.2216088 0.031500594 -0.010140485 0.11879954 -0.014157275 -3.2216088 0 291600 -3.2216088 -3.2216088 0.020024531 0.039190089 -0.024011186 0.044894688 -3.2216088 0 291700 -3.2216089 -3.2216089 0.002482045 0.0070397843 -0.0021113236 0.0025176744 -3.2216089 0 291800 -3.2216089 -3.2216089 0.009491225 0.0039575647 0.015343776 0.0091723338 -3.2216089 0 291900 -3.2216089 -3.2216089 0.00013498114 0.00048575722 -0.00043155069 0.0003507369 -3.2216089 0 291962 -3.2216089 -3.2216089 -0.00011416768 -0.00026827279 -0.00010147744 2.7247191e-05 -3.2216089 0 Loop time of 7.48456 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22156039799 -3.22160885606 -3.22160885606 Force two-norm initial, final = 0.0154806 4.20097e-07 Force max component initial, final = 0.0147243 3.8702e-07 Final line search alpha, max atom move = 1 3.8702e-07 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7288 | 6.7288 | 6.7288 | 0.0 | 89.90 Neigh | 0.017917 | 0.017917 | 0.017917 | 0.0 | 0.24 Comm | 0.21547 | 0.21547 | 0.21547 | 0.0 | 2.88 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.001658 | 0.001658 | 0.001658 | 0.0 | 0.02 Other | | 0.5204 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291962 -3.2228845 -3.2228845 -4.2224779 1.8270821 -1.8292404 -12.665275 -3.2228845 0 292000 -3.2229523 -3.2229523 0.28851739 0.84994595 0.086193468 -0.070587254 -3.2229523 0 292100 -3.2229577 -3.2229577 0.25271876 -0.38691639 0.5076788 0.63739386 -3.2229577 0 292200 -3.2229595 -3.2229595 -0.2734077 -0.48010041 -0.2445862 -0.095536498 -3.2229595 0 292300 -3.2229601 -3.2229601 0.02073754 -0.042524209 0.12123704 -0.01650021 -3.2229601 0 292400 -3.2229603 -3.2229603 -0.014054161 -0.026130216 0.0043562177 -0.020388486 -3.2229603 0 292500 -3.2229603 -3.2229603 -0.0014191198 -0.0022664113 -0.0014017422 -0.00058920588 -3.2229603 0 292600 -3.2229603 -3.2229603 -0.00020044589 0.00026249284 -0.00057319929 -0.00029063122 -3.2229603 0 292668 -3.2229603 -3.2229603 4.0641552e-10 -4.4228523e-07 3.3752273e-07 1.0598175e-07 -3.2229603 0 Loop time of 7.76912 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22288452806 -3.22296033916 -3.22296033916 Force two-norm initial, final = 0.0192471 1.88428e-08 Force max component initial, final = 0.018272 3.85779e-09 Final line search alpha, max atom move = 0.5 1.92889e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9924 | 6.9924 | 6.9924 | 0.0 | 90.00 Neigh | 0.019463 | 0.019463 | 0.019463 | 0.0 | 0.25 Comm | 0.26906 | 0.26906 | 0.26906 | 0.0 | 3.46 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0016468 | 0.0016468 | 0.0016468 | 0.0 | 0.02 Other | | 0.4862 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292668 -3.2244626 -3.2244626 -4.8867636 2.2195825 -2.2345841 -14.645289 -3.2244626 0 292700 -3.224555 -3.224555 -0.73507429 -0.6251333 -0.066266074 -1.5138235 -3.224555 0 292800 -3.2245623 -3.2245623 -0.2874739 -0.72215538 -0.28500077 0.14473445 -3.2245623 0 292900 -3.2245641 -3.2245641 0.2562396 0.17503099 0.25146802 0.3422198 -3.2245641 0 293000 -3.2245649 -3.2245649 -0.089936422 -0.037074158 0.030854198 -0.26358931 -3.2245649 0 293100 -3.2245653 -3.2245653 0.0048267678 0.052568753 -0.046675568 0.0085871182 -3.2245653 0 293200 -3.2245653 -3.2245653 -0.0021667368 -0.00036562221 -0.0080049007 0.0018703126 -3.2245653 0 293300 -3.2245653 -3.2245653 -0.0011637318 -0.0011982357 -0.0017342917 -0.00055866806 -3.2245653 0 293400 -3.2245653 -3.2245653 -2.7613764e-05 -6.4964218e-06 -8.3608494e-05 7.2636227e-06 -3.2245653 0 293424 -3.2245653 -3.2245653 0.00019362208 -0.00012194496 0.00024614356 0.00045666765 -3.2245653 0 Loop time of 8.32922 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22446261709 -3.22456532519 -3.22456532519 Force two-norm initial, final = 0.0223069 7.71578e-07 Force max component initial, final = 0.0211223 6.58653e-07 Final line search alpha, max atom move = 1 6.58653e-07 Iterations, force evaluations = 756 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5573 | 7.5573 | 7.5573 | 0.0 | 90.73 Neigh | 0.023515 | 0.023515 | 0.023515 | 0.0 | 0.28 Comm | 0.21107 | 0.21107 | 0.21107 | 0.0 | 2.53 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.034403 | 0.034403 | 0.034403 | 0.0 | 0.41 Other | | 0.5026 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293424 -3.2262222 -3.2262222 -5.2708195 2.6065887 -2.5988392 -15.820208 -3.2262222 0 293500 -3.2263414 -3.2263414 -0.35754281 -0.23907088 -0.50990785 -0.3236497 -3.2263414 0 293600 -3.2263433 -3.2263433 0.035043738 -0.00075111022 0.13778855 -0.031906225 -3.2263433 0 293700 -3.2263434 -3.2263434 -0.0039892819 -0.0028199309 -0.0055152561 -0.0036326586 -3.2263434 0 293774 -3.2263434 -3.2263434 -0.00023652133 -0.00022334521 -0.00012879574 -0.00035742304 -3.2263434 0 Loop time of 3.87281 on 1 procs for 350 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 = -3.22622222886 -3.2263433641 -3.2263433641 Force two-norm initial, final = 0.024188 6.48512e-07 Force max component initial, final = 0.0228092 5.15347e-07 Final line search alpha, max atom move = 1 5.15347e-07 Iterations, force evaluations = 350 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.416 | 3.416 | 3.416 | 0.0 | 88.20 Neigh | 0.021085 | 0.021085 | 0.021085 | 0.0 | 0.54 Comm | 0.083984 | 0.083984 | 0.083984 | 0.0 | 2.17 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.02 Other | | 0.3508 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293774 -3.2280274 -3.2280274 -5.2255792 2.9320883 -2.8777971 -15.731029 -3.2280274 0 293800 -3.2281301 -3.2281301 0.42367528 -0.044049997 -1.8870758 3.2021516 -3.2281301 0 293900 -3.2281454 -3.2281454 0.30340714 0.41198396 -0.20801179 0.70624925 -3.2281454 0 294000 -3.2281478 -3.2281478 0.027190265 0.12424587 -0.081394272 0.0387192 -3.2281478 0 294100 -3.228148 -3.228148 0.039016389 0.05860827 -0.0099260469 0.068366944 -3.228148 0 294200 -3.228148 -3.228148 0.010670515 0.0090599829 0.012537289 0.010414274 -3.228148 0 294300 -3.2281481 -3.2281481 0.00077916452 0.0013767441 -9.9807204e-05 0.0010605567 -3.2281481 0 294400 -3.2281481 -3.2281481 8.7975005e-06 -4.7007441e-05 1.6330826e-05 5.7069117e-05 -3.2281481 0 294484 -3.2281481 -3.2281481 9.6140804e-07 3.4084696e-06 -9.3276449e-08 -4.3096907e-07 -3.2281481 0 Loop time of 7.80499 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 = -3.22802743184 -3.22814805006 -3.22814805006 Force two-norm initial, final = 0.0242096 4.99005e-09 Force max component initial, final = 0.0226726 4.91012e-09 Final line search alpha, max atom move = 1 4.91012e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0061 | 7.0061 | 7.0061 | 0.0 | 89.76 Neigh | 0.020994 | 0.020994 | 0.020994 | 0.0 | 0.27 Comm | 0.18384 | 0.18384 | 0.18384 | 0.0 | 2.36 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.01791 | 0.01791 | 0.01791 | 0.0 | 0.23 Other | | 0.5758 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 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 : 294484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294484 -3.2296574 -3.2296574 -4.5707515 3.1141237 -3.0062201 -13.820158 -3.2296574 0 294500 -3.229734 -3.229734 -0.35412617 0.33725683 0.79739618 -2.1970315 -3.229734 0 294600 -3.2297475 -3.2297475 0.57033834 0.92069216 0.64129863 0.14902424 -3.2297475 0 294700 -3.2297502 -3.2297502 -0.062211438 0.18675523 -0.2228292 -0.15056034 -3.2297502 0 294800 -3.2297504 -3.2297504 -0.0027370532 0.0028208718 -0.089796901 0.07876487 -3.2297504 0 294900 -3.2297505 -3.2297505 0.021074038 0.0039162547 0.012045875 0.047259985 -3.2297505 0 295000 -3.2297505 -3.2297505 0.027935234 0.02183024 0.029825183 0.032150278 -3.2297505 0 295100 -3.2297505 -3.2297505 0.0099029183 0.012073234 0.01580702 0.001828501 -3.2297505 0 295200 -3.2297505 -3.2297505 0.0044763449 0.0023344005 0.0062357925 0.0048588419 -3.2297505 0 295300 -3.2297505 -3.2297505 -7.7432623e-05 -0.00010210812 -1.7733286e-05 -0.00011245646 -3.2297505 0 295331 -3.2297505 -3.2297505 8.4110235e-05 0.0001745285 0.00031998346 -0.00024218125 -3.2297505 0 Loop time of 9.35846 on 1 procs for 847 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 = -3.2296573639 -3.22975047939 -3.22975047939 Force two-norm initial, final = 0.0215523 6.31598e-07 Force max component initial, final = 0.0199118 4.60944e-07 Final line search alpha, max atom move = 1 4.60944e-07 Iterations, force evaluations = 847 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3092 | 8.3092 | 8.3092 | 0.0 | 88.79 Neigh | 0.021001 | 0.021001 | 0.021001 | 0.0 | 0.22 Comm | 0.20774 | 0.20774 | 0.20774 | 0.0 | 2.22 Output | 0.020772 | 0.020772 | 0.020772 | 0.0 | 0.22 Modify | 0.0020375 | 0.0020375 | 0.0020375 | 0.0 | 0.02 Other | | 0.7977 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 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 : 295331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295331 -3.2308085 -3.2308085 -3.1132213 3.079907 -2.8835189 -9.5360521 -3.2308085 0 295400 -3.2308521 -3.2308521 0.2289384 0.66006886 0.25181221 -0.22506586 -3.2308521 0 295500 -3.2308526 -3.2308526 -0.031453416 0.0089871695 -0.032576725 -0.070770692 -3.2308526 0 295600 -3.2308526 -3.2308526 -0.038628663 -0.065633195 -0.032302716 -0.017950077 -3.2308526 0 295700 -3.2308526 -3.2308526 5.8357689e-06 1.1915295e-05 -1.2358439e-05 1.7950451e-05 -3.2308526 0 295800 -3.2308526 -3.2308526 0.00012018559 7.1385625e-05 0.00045841906 -0.00016924793 -3.2308526 0 295900 -3.2308526 -3.2308526 -0.00014215991 -0.00037815898 -0.00017483578 0.00012651505 -3.2308526 0 296000 -3.2308526 -3.2308526 2.2922554e-05 8.0724984e-05 1.4246456e-05 -2.6203778e-05 -3.2308526 0 296100 -3.2308526 -3.2308526 6.6594473e-06 7.9405102e-06 4.0388447e-06 7.9989871e-06 -3.2308526 0 296200 -3.2308526 -3.2308526 -3.0492578e-09 -1.3499702e-08 1.507294e-08 -1.0721011e-08 -3.2308526 0 296286 -3.2308526 -3.2308526 -7.0134708e-10 -2.5443741e-09 -1.166812e-09 1.6071449e-09 -3.2308526 0 Loop time of 10.4579 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23080846739 -3.23085261288 -3.23085261288 Force two-norm initial, final = 0.015483 4.86512e-12 Force max component initial, final = 0.0137355 3.66356e-12 Final line search alpha, max atom move = 1 3.66356e-12 Iterations, force evaluations = 955 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2075 | 9.2075 | 9.2075 | 0.0 | 88.04 Neigh | 0.0031464 | 0.0031464 | 0.0031464 | 0.0 | 0.03 Comm | 0.3794 | 0.3794 | 0.3794 | 0.0 | 3.63 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.00 Modify | 0.0022457 | 0.0022457 | 0.0022457 | 0.0 | 0.02 Other | | 0.8652 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296286 -3.2311603 -3.2311603 -0.82265024 2.7503015 -2.4426983 -2.7755539 -3.2311603 0 296300 -3.2311638 -3.2311638 -0.55755223 -0.4938226 -0.55518833 -0.62364576 -3.2311638 0 296400 -3.2311643 -3.2311643 -0.01427798 -0.020100358 -0.0072945746 -0.015439007 -3.2311643 0 296500 -3.2311643 -3.2311643 -0.006334506 -0.0044897745 -0.0090083031 -0.0055054405 -3.2311643 0 296600 -3.2311643 -3.2311643 -0.0001311495 0.0003136136 -0.00062060811 -8.6453979e-05 -3.2311643 0 296639 -3.2311643 -3.2311643 -3.0151766e-06 1.0851338e-05 -2.137466e-05 1.4777918e-06 -3.2311643 0 Loop time of 3.81374 on 1 procs for 353 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 = -3.23116025314 -3.23116430041 -3.23116430041 Force two-norm initial, final = 0.0067274 1.38245e-07 Force max component initial, final = 0.0039971 3.18345e-08 Final line search alpha, max atom move = 0.5 1.59172e-08 Iterations, force evaluations = 353 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5138 | 3.5138 | 3.5138 | 0.0 | 92.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018277 | 0.018277 | 0.018277 | 0.0 | 0.48 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.02 Other | | 0.2807 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 296639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296639 -3.2305163 -3.2305163 2.0156413 2.0773139 -1.7140744 5.6836844 -3.2305163 0 296700 -3.2305306 -3.2305306 -0.13807086 -0.034187891 -0.1067536 -0.27327108 -3.2305306 0 296800 -3.2305308 -3.2305308 0.0090153234 0.011711183 0.011421951 0.0039128359 -3.2305308 0 296900 -3.2305308 -3.2305308 -0.0045842032 -0.0074593262 -0.013924932 0.0076316483 -3.2305308 0 297000 -3.2305308 -3.2305308 7.9659954e-06 -0.00072309581 0.00040813597 0.00033885782 -3.2305308 0 297089 -3.2305308 -3.2305308 1.004711e-07 3.0077366e-06 -9.8842473e-07 -1.7178985e-06 -3.2305308 0 Loop time of 4.98245 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23051634154 -3.23053080285 -3.23053080285 Force two-norm initial, final = 0.00933278 8.61019e-09 Force max component initial, final = 0.00818474 4.33159e-09 Final line search alpha, max atom move = 1 4.33159e-09 Iterations, force evaluations = 450 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4795 | 4.4795 | 4.4795 | 0.0 | 89.91 Neigh | 0.017833 | 0.017833 | 0.017833 | 0.0 | 0.36 Comm | 0.12159 | 0.12159 | 0.12159 | 0.0 | 2.44 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.02 Other | | 0.3623 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297089 -3.2289379 -3.2289379 4.817489 1.1584522 -0.84279883 14.136814 -3.2289379 0 297100 -3.2290066 -3.2290066 -0.53044616 -0.29679015 -0.77896346 -0.51558486 -3.2290066 0 297200 -3.2290235 -3.2290235 -0.15135397 -0.060303653 -0.16595544 -0.2278028 -3.2290235 0 297300 -3.2290236 -3.2290236 -0.025107621 -0.02443397 -0.034001159 -0.016887734 -3.2290236 0 297400 -3.2290236 -3.2290236 -1.6632482e-05 -3.0773062e-05 -1.6363374e-05 -2.7610091e-06 -3.2290236 0 297459 -3.2290236 -3.2290236 5.6996088e-07 3.843452e-06 3.4422348e-06 -5.5758042e-06 -3.2290236 0 Loop time of 4.05855 on 1 procs for 370 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 = -3.22893790461 -3.22902356845 -3.22902356845 Force two-norm initial, final = 0.0212155 1.20736e-08 Force max component initial, final = 0.0203598 8.02975e-09 Final line search alpha, max atom move = 0.5 4.01487e-09 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6474 | 3.6474 | 3.6474 | 0.0 | 89.87 Neigh | 0.053603 | 0.053603 | 0.053603 | 0.0 | 1.32 Comm | 0.10091 | 0.10091 | 0.10091 | 0.0 | 2.49 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.02 Other | | 0.2556 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297459 -3.2267248 -3.2267248 6.9771272 0.18398605 -0.062000094 20.809395 -3.2267248 0 297500 -3.2268985 -3.2268985 -0.13834621 2.9051095 -0.58194527 -2.7382029 -3.2268985 0 297600 -3.2269035 -3.2269035 0.0054989619 -0.0042046915 0.022844375 -0.0021427979 -3.2269035 0 297700 -3.2269036 -3.2269036 0.0087954957 -0.016693635 0.025028477 0.018051645 -3.2269036 0 297800 -3.2269036 -3.2269036 -5.1470702e-05 -2.6288129e-05 -8.0468727e-05 -4.765525e-05 -3.2269036 0 297823 -3.2269036 -3.2269036 4.122273e-06 -1.6536852e-06 -2.3034758e-06 1.632398e-05 -3.2269036 0 Loop time of 3.99524 on 1 procs for 364 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22672476248 -3.22690357197 -3.22690357197 Force two-norm initial, final = 0.0310714 2.73085e-08 Force max component initial, final = 0.0299775 2.35141e-08 Final line search alpha, max atom move = 0.5 1.1757e-08 Iterations, force evaluations = 364 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5253 | 3.5253 | 3.5253 | 0.0 | 88.24 Neigh | 0.037157 | 0.037157 | 0.037157 | 0.0 | 0.93 Comm | 0.084227 | 0.084227 | 0.084227 | 0.0 | 2.11 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.02 Other | | 0.3475 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297823 -3.2242476 -3.2242476 8.1827591 -0.64607443 0.50338011 24.690972 -3.2242476 0 297900 -3.2244914 -3.2244914 -0.80063016 -0.33359469 -1.1584761 -0.90981972 -3.2244914 0 298000 -3.2244924 -3.2244924 -0.0085562528 0.00024615485 -0.04879457 0.022879656 -3.2244924 0 298100 -3.2244924 -3.2244924 -0.019090373 0.026222601 -0.027588495 -0.055905226 -3.2244924 0 298200 -3.2244924 -3.2244924 0.00083219061 -0.00013359462 -0.00015959654 0.002789763 -3.2244924 0 298300 -3.2244924 -3.2244924 0.00040188879 -0.00048278489 -0.00051826865 0.0022067199 -3.2244924 0 298400 -3.2244924 -3.2244924 -2.8998805e-05 -9.5564639e-05 -0.00010600324 0.00011457146 -3.2244924 0 298500 -3.2244924 -3.2244924 -7.5894234e-07 -1.2428076e-06 -1.3573894e-06 3.2337002e-07 -3.2244924 0 298527 -3.2244924 -3.2244924 4.8568527e-08 3.2131855e-09 2.2355427e-10 1.4226884e-07 -3.2244924 0 Loop time of 7.70651 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 = -3.22424755807 -3.22449244613 -3.22449244613 Force two-norm initial, final = 0.0368667 4.8225e-10 Force max component initial, final = 0.035583 2.05014e-10 Final line search alpha, max atom move = 0.5 1.02507e-10 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1497 | 7.1497 | 7.1497 | 0.0 | 92.77 Neigh | 0.0047016 | 0.0047016 | 0.0047016 | 0.0 | 0.06 Comm | 0.15079 | 0.15079 | 0.15079 | 0.0 | 1.96 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.0016582 | 0.0016582 | 0.0016582 | 0.0 | 0.02 Other | | 0.3994 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298527 -3.2217979 -3.2217979 8.4766688 -1.2050044 0.82131628 25.813694 -3.2217979 0 298600 -3.22206 -3.22206 1.3711917 1.3453615 2.0860002 0.68221351 -3.22206 0 298700 -3.2220616 -3.2220616 0.016970664 0.012861808 0.041735635 -0.0036854509 -3.2220616 0 298800 -3.2220617 -3.2220617 -0.010050051 -0.012222156 -0.015306103 -0.0026218922 -3.2220617 0 298900 -3.2220617 -3.2220617 0.001006376 -0.0079502886 0.0043701732 0.0065992434 -3.2220617 0 299000 -3.2220617 -3.2220617 0.0024500748 0.0024142226 0.0021758102 0.0027601914 -3.2220617 0 299100 -3.2220617 -3.2220617 3.2823865e-05 0.00029299113 -0.00010926584 -8.5253699e-05 -3.2220617 0 299200 -3.2220617 -3.2220617 -4.0875041e-05 -4.7356001e-05 -3.8759802e-05 -3.650932e-05 -3.2220617 0 299237 -3.2220617 -3.2220617 -1.9508727e-08 -1.1202887e-07 2.5441736e-08 2.8060953e-08 -3.2220617 0 Loop time of 7.78607 on 1 procs for 710 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 = -3.22179790996 -3.22206168481 -3.22206168481 Force two-norm initial, final = 0.0385628 9.49527e-09 Force max component initial, final = 0.0372186 2.17436e-09 Final line search alpha, max atom move = 0.5 1.08718e-09 Iterations, force evaluations = 710 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1647 | 7.1647 | 7.1647 | 0.0 | 92.02 Neigh | 0.019413 | 0.019413 | 0.019413 | 0.0 | 0.25 Comm | 0.11834 | 0.11834 | 0.11834 | 0.0 | 1.52 Output | 0.016516 | 0.016516 | 0.016516 | 0.0 | 0.21 Modify | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.02 Other | | 0.4655 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299237 -3.2195481 -3.2195481 8.1106273 -1.4884007 0.93840844 24.881874 -3.2195481 0 299300 -3.2197898 -3.2197898 0.29164594 0.33913787 0.27548113 0.2603188 -3.2197898 0 299400 -3.2197919 -3.2197919 -0.22053379 -0.29826178 -0.20217064 -0.16116893 -3.2197919 0 299500 -3.219792 -3.219792 -0.0025327715 -0.027637444 -0.021288025 0.041327155 -3.219792 0 299593 -3.219792 -3.219792 -4.6955295e-06 -1.5303807e-05 2.27687e-06 -1.0596513e-06 -3.219792 0 Loop time of 3.87271 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 = -3.21954814175 -3.21979197195 -3.21979197195 Force two-norm initial, final = 0.0371842 2.29604e-07 Force max component initial, final = 0.0358934 5.45366e-08 Final line search alpha, max atom move = 0.5 2.72683e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4426 | 3.4426 | 3.4426 | 0.0 | 88.89 Neigh | 0.019386 | 0.019386 | 0.019386 | 0.0 | 0.50 Comm | 0.11621 | 0.11621 | 0.11621 | 0.0 | 3.00 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.02 Other | | 0.2936 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299593 -3.2175798 -3.2175798 7.326747 -1.5442682 0.92900038 22.595509 -3.2175798 0 299600 -3.2177132 -3.2177132 0.65712193 -0.022911627 -0.32957213 2.3238496 -3.2177132 0 299700 -3.2177809 -3.2177809 -0.019834269 -0.14006367 -0.064719415 0.14528028 -3.2177809 0 299800 -3.2177817 -3.2177817 0.15254115 0.09797097 0.27196131 0.087691176 -3.2177817 0 299900 -3.2177819 -3.2177819 -0.041291301 -0.059678755 -0.025581142 -0.038614007 -3.2177819 0 300000 -3.2177819 -3.2177819 0.0023907868 0.0023336909 0.0015454156 0.0032932538 -3.2177819 0 300100 -3.2177819 -3.2177819 1.1843221e-05 2.0282935e-05 3.7063582e-05 -2.1816854e-05 -3.2177819 0 300200 -3.2177819 -3.2177819 -1.8937777e-05 -1.7471523e-05 -6.6106419e-06 -3.2731167e-05 -3.2177819 0 300299 -3.2177819 -3.2177819 -1.9716897e-10 1.9815299e-08 -2.6041422e-08 5.6346163e-09 -3.2177819 0 Loop time of 7.75258 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 = -3.21757975481 -3.21778189636 -3.21778189636 Force two-norm initial, final = 0.0337776 3.595e-10 Force max component initial, final = 0.0326119 9.20739e-11 Final line search alpha, max atom move = 0.5 4.6037e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.15 | 7.15 | 7.15 | 0.0 | 92.23 Neigh | 0.076175 | 0.076175 | 0.076175 | 0.0 | 0.98 Comm | 0.13542 | 0.13542 | 0.13542 | 0.0 | 1.75 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0017207 | 0.0017207 | 0.0017207 | 0.0 | 0.02 Other | | 0.389 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 300299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300299 -3.2159187 -3.2159187 6.3183037 -1.470437 0.83042127 19.594927 -3.2159187 0 300300 -3.2159261 -3.2159261 -3.9977329 -5.0275701 -4.3187306 -2.6468979 -3.2159261 0 300400 -3.216072 -3.216072 0.11176468 0.19601032 0.093580118 0.045703601 -3.216072 0 300500 -3.2160723 -3.2160723 0.0097793817 -0.047015744 0.060233655 0.016120234 -3.2160723 0 300600 -3.2160723 -3.2160723 0.0043738655 0.039979812 -0.034293332 0.0074351157 -3.2160723 0 300700 -3.2160723 -3.2160723 0.0014882001 0.0016448106 0.0014016953 0.0014180945 -3.2160723 0 300800 -3.2160723 -3.2160723 -1.3863965e-06 -2.4365402e-05 -0.00011756903 0.00013777524 -3.2160723 0 300900 -3.2160723 -3.2160723 -4.7046339e-06 -2.5294751e-06 -4.310331e-06 -7.2740958e-06 -3.2160723 0 301000 -3.2160723 -3.2160723 5.5196628e-09 7.7724337e-09 8.1938912e-09 5.9266344e-10 -3.2160723 0 301003 -3.2160723 -3.2160723 1.726208e-09 -1.4880728e-09 -2.0506251e-09 8.7173218e-09 -3.2160723 0 Loop time of 7.74231 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 = -3.21591865792 -3.21607234923 -3.21607234923 Force two-norm initial, final = 0.029299 1.48205e-11 Force max component initial, final = 0.0282948 1.25877e-11 Final line search alpha, max atom move = 0.5 6.29385e-12 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.01 | 7.01 | 7.01 | 0.0 | 90.54 Neigh | 0.038847 | 0.038847 | 0.038847 | 0.0 | 0.50 Comm | 0.16801 | 0.16801 | 0.16801 | 0.0 | 2.17 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.018055 | 0.018055 | 0.018055 | 0.0 | 0.23 Other | | 0.5071 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 301003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301003 -3.2145641 -3.2145641 5.2402561 -1.2806721 0.70273585 16.298705 -3.2145641 0 301100 -3.2146715 -3.2146715 0.12928402 -0.018471368 0.4935442 -0.08722077 -3.2146715 0 301200 -3.2146719 -3.2146719 -0.0055524615 0.00067554488 -0.022417479 0.0050845499 -3.2146719 0 301300 -3.2146719 -3.2146719 -0.0033131194 -0.0017275259 -0.0023937576 -0.0058180746 -3.2146719 0 301400 -3.2146719 -3.2146719 -0.0016384121 0.00051052685 -0.00035206044 -0.0050737027 -3.2146719 0 301500 -3.2146719 -3.2146719 0.00013394054 0.00043755976 -0.00035954084 0.00032380272 -3.2146719 0 301600 -3.2146719 -3.2146719 0.0001043316 -0.00023566775 9.6855316e-05 0.00045180724 -3.2146719 0 301700 -3.2146719 -3.2146719 -4.9102813e-05 -8.0745243e-05 0.00012147993 -0.00018804312 -3.2146719 0 301709 -3.2146719 -3.2146719 -1.5146034e-08 -2.9946244e-07 -1.1399859e-07 3.6802293e-07 -3.2146719 0 Loop time of 7.7943 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21456409533 -3.21467192532 -3.21467192532 Force two-norm initial, final = 0.0243717 3.88804e-08 Force max component initial, final = 0.0235454 8.34813e-09 Final line search alpha, max atom move = 0.5 4.17406e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9963 | 6.9963 | 6.9963 | 0.0 | 89.76 Neigh | 0.0048273 | 0.0048273 | 0.0048273 | 0.0 | 0.06 Comm | 0.13591 | 0.13591 | 0.13591 | 0.0 | 1.74 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0016968 | 0.0016968 | 0.0016968 | 0.0 | 0.02 Other | | 0.6552 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301709 -3.2135041 -3.2135041 4.1423632 -1.0532404 0.55972212 12.920608 -3.2135041 0 301800 -3.2135708 -3.2135708 0.48985578 0.98035743 0.80934922 -0.32013931 -3.2135708 0 301900 -3.2135729 -3.2135729 0.090467966 0.042395109 0.0027054803 0.22630331 -3.2135729 0 302000 -3.213573 -3.213573 -0.026738502 -0.069463715 -0.017859057 0.0071072659 -3.213573 0 302100 -3.213573 -3.213573 -0.00026524455 -0.00028999767 0.00013750232 -0.0006432383 -3.213573 0 302200 -3.213573 -3.213573 -0.0055502063 -0.0098082498 -0.01030471 0.0034623411 -3.213573 0 302300 -3.213573 -3.213573 0.00056999965 0.0016598903 0.0015249535 -0.0014748448 -3.213573 0 302385 -3.213573 -3.213573 -0.00011065207 -0.00022057996 -0.00020774415 9.6367898e-05 -3.213573 0 Loop time of 7.336 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21350412465 -3.21357299601 -3.21357299601 Force two-norm initial, final = 0.0193215 5.63741e-07 Force max component initial, final = 0.0186723 3.18877e-07 Final line search alpha, max atom move = 1 3.18877e-07 Iterations, force evaluations = 676 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6148 | 6.6148 | 6.6148 | 0.0 | 90.17 Neigh | 0.0047472 | 0.0047472 | 0.0047472 | 0.0 | 0.06 Comm | 0.13697 | 0.13697 | 0.13697 | 0.0 | 1.87 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0015571 | 0.0015571 | 0.0015571 | 0.0 | 0.02 Other | | 0.5777 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302385 -3.2127235 -3.2127235 3.0685139 -0.78776472 0.40827262 9.5850337 -3.2127235 0 302400 -3.212757 -3.212757 1.3740137 2.609696 0.84543605 0.66690903 -3.212757 0 302500 -3.212762 -3.212762 0.0077819405 0.036813189 -0.013673044 0.00020567616 -3.212762 0 302600 -3.212762 -3.212762 -0.0050448028 -0.031029749 0.043886871 -0.02799153 -3.212762 0 302700 -3.2127621 -3.2127621 -0.00044518654 -0.00049400219 0.00020115611 -0.0010427135 -3.2127621 0 302740 -3.2127621 -3.2127621 -3.3079432e-07 7.2045785e-06 1.9763783e-05 -2.7960745e-05 -3.2127621 0 Loop time of 3.85838 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 = -3.21272348735 -3.21276205227 -3.21276205227 Force two-norm initial, final = 0.0143321 2.54874e-07 Force max component initial, final = 0.0138561 5.88081e-08 Final line search alpha, max atom move = 0.5 2.94041e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.534 | 3.534 | 3.534 | 0.0 | 91.59 Neigh | 0.03569 | 0.03569 | 0.03569 | 0.0 | 0.93 Comm | 0.067381 | 0.067381 | 0.067381 | 0.0 | 1.75 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.02 Other | | 0.2203 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302740 -3.2122084 -3.2122084 2.0292791 -0.52788852 0.27363134 6.3420946 -3.2122084 0 302800 -3.2122254 -3.2122254 0.041140961 -0.034194598 0.1392166 0.018400886 -3.2122254 0 302900 -3.2122256 -3.2122256 0.016171112 0.024105341 -0.0053016008 0.029709595 -3.2122256 0 303000 -3.2122256 -3.2122256 0.00043017883 0.00054355716 -7.8577348e-05 0.00082555669 -3.2122256 0 303100 -3.2122256 -3.2122256 -3.2933341e-07 -2.1569244e-07 -2.5322557e-06 1.7599479e-06 -3.2122256 0 303200 -3.2122256 -3.2122256 3.2271847e-07 2.7787053e-07 -1.4279259e-07 8.3307747e-07 -3.2122256 0 303300 -3.2122256 -3.2122256 -2.181644e-06 -2.5177069e-06 -1.9247069e-06 -2.1025184e-06 -3.2122256 0 303400 -3.2122256 -3.2122256 3.2946391e-08 2.2592152e-08 9.294128e-08 -1.6694259e-08 -3.2122256 0 303445 -3.2122256 -3.2122256 4.2003218e-09 4.764184e-08 -1.2723214e-08 -2.2317661e-08 -3.2122256 0 Loop time of 7.69155 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 = -3.21220839026 -3.21222559876 -3.21222559876 Force two-norm initial, final = 0.00948325 8.3937e-11 Force max component initial, final = 0.00917027 6.88984e-11 Final line search alpha, max atom move = 0.5 3.44492e-11 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9531 | 6.9531 | 6.9531 | 0.0 | 90.40 Neigh | 0.017865 | 0.017865 | 0.017865 | 0.0 | 0.23 Comm | 0.22009 | 0.22009 | 0.22009 | 0.0 | 2.86 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0016925 | 0.0016925 | 0.0016925 | 0.0 | 0.02 Other | | 0.4985 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303445 -3.2119487 -3.2119487 1.0258562 -0.26364094 0.13754441 3.2036652 -3.2119487 0 303500 -3.2119531 -3.2119531 0.0097675571 0.0083368994 -0.027312894 0.048278666 -3.2119531 0 303600 -3.2119532 -3.2119532 -0.010291743 -0.018098172 -0.0087196212 -0.0040574374 -3.2119532 0 303700 -3.2119532 -3.2119532 -0.00014107083 0.00069991528 2.0023281e-05 -0.0011431511 -3.2119532 0 303800 -3.2119532 -3.2119532 6.9087051e-10 -3.5955593e-09 1.8136371e-08 -1.24682e-08 -3.2119532 0 Loop time of 3.86506 on 1 procs for 355 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 = -3.21194869186 -3.21195315971 -3.21195315971 Force two-norm initial, final = 0.00478987 2.3017e-09 Force max component initial, final = 0.00463303 5.08785e-10 Final line search alpha, max atom move = 0.5 2.54393e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3798 | 3.3798 | 3.3798 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25053 | 0.25053 | 0.25053 | 0.0 | 6.48 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.02 Other | | 0.2337 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303800 -3.2119391 -3.2119391 0.053288887 -0.0081807965 0.0057417147 0.16230574 -3.2119391 0 303900 -3.2119391 -3.2119391 -0.00054541215 -0.0050585083 -0.008638814 0.012061086 -3.2119391 0 304000 -3.2119391 -3.2119391 0.00072168991 0.00023425299 0.0011118132 0.00081900347 -3.2119391 0 304100 -3.2119391 -3.2119391 0.00055093099 0.00039070772 0.00079760517 0.00046448007 -3.2119391 0 304159 -3.2119391 -3.2119391 -0.00010386794 -0.00019189581 6.0520414e-06 -0.00012576006 -3.2119391 0 Loop time of 4.02223 on 1 procs for 359 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 = -3.21193906749 -3.21193907937 -3.21193907937 Force two-norm initial, final = 0.000242299 3.85833e-07 Force max component initial, final = 0.00023474 2.77537e-07 Final line search alpha, max atom move = 0.5 1.38768e-07 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6531 | 3.6531 | 3.6531 | 0.0 | 90.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10044 | 0.10044 | 0.10044 | 0.0 | 2.50 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.017118 | 0.017118 | 0.017118 | 0.0 | 0.43 Other | | 0.2515 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304159 -3.2121797 -3.2121797 -0.9023564 0.22495325 -0.12284804 -2.8091744 -3.2121797 0 304200 -3.2121831 -3.2121831 0.083330198 0.13427223 -0.13393538 0.24965374 -3.2121831 0 304300 -3.2121832 -3.2121832 0.026543743 0.0091279754 0.072185258 -0.0016820051 -3.2121832 0 304400 -3.2121832 -3.2121832 0.0025712449 0.008182038 0.0012777464 -0.0017460497 -3.2121832 0 304500 -3.2121832 -3.2121832 0.00011595739 0.00022220586 -5.9999754e-05 0.00018566608 -3.2121832 0 304600 -3.2121832 -3.2121832 -5.7762755e-07 2.1304674e-06 -7.7788946e-07 -3.0854606e-06 -3.2121832 0 304700 -3.2121832 -3.2121832 -6.5378679e-07 -1.0670641e-06 -1.1522678e-06 2.5797155e-07 -3.2121832 0 304736 -3.2121832 -3.2121832 -1.3481483e-08 -5.0891571e-08 8.1183968e-08 -7.0736847e-08 -3.2121832 0 Loop time of 6.4611 on 1 procs for 577 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 = -3.21217968152 -3.21218322055 -3.21218322055 Force two-norm initial, final = 0.00419848 1.72683e-10 Force max component initial, final = 0.00406288 1.17408e-10 Final line search alpha, max atom move = 1 1.17408e-10 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8444 | 5.8444 | 5.8444 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17719 | 0.17719 | 0.17719 | 0.0 | 2.74 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.02 Other | | 0.4379 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304736 -3.2126756 -3.2126756 -1.8230241 0.47113227 -0.24354895 -5.6966555 -3.2126756 0 304800 -3.2126899 -3.2126899 0.01309645 -0.16782656 -0.032176878 0.23929279 -3.2126899 0 304900 -3.2126905 -3.2126905 0.022302907 -0.051169626 0.081157983 0.036920362 -3.2126905 0 305000 -3.2126905 -3.2126905 -0.003158708 0.017409112 0.0039101064 -0.030795342 -3.2126905 0 305100 -3.2126905 -3.2126905 0.02672439 0.024653615 0.024572979 0.030946576 -3.2126905 0 305200 -3.2126905 -3.2126905 0.0010179755 0.0010188708 0.0010293203 0.0010057352 -3.2126905 0 305300 -3.2126905 -3.2126905 4.074818e-06 4.4581383e-06 4.4347567e-06 3.3315591e-06 -3.2126905 0 305328 -3.2126905 -3.2126905 9.4509654e-07 1.9233629e-07 2.0463213e-07 2.4383212e-06 -3.2126905 0 Loop time of 6.63689 on 1 procs for 592 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21267562154 -3.21269049831 -3.21269049831 Force two-norm initial, final = 0.00851726 3.75312e-09 Force max component initial, final = 0.00823841 3.52624e-09 Final line search alpha, max atom move = 1 3.52624e-09 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9967 | 5.9967 | 5.9967 | 0.0 | 90.35 Neigh | 0.017847 | 0.017847 | 0.017847 | 0.0 | 0.27 Comm | 0.17017 | 0.17017 | 0.17017 | 0.0 | 2.56 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.02 Other | | 0.4505 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305328 -3.2134369 -3.2134369 -2.7511327 0.66890645 -0.36239225 -8.5599124 -3.2134369 0 305400 -3.2134705 -3.2134705 -0.18776309 -0.23620183 -0.048722778 -0.27836467 -3.2134705 0 305500 -3.213471 -3.213471 -0.0030462487 0.017377336 -0.015782677 -0.010733405 -3.213471 0 305600 -3.213471 -3.213471 -0.00098091633 0.0011635815 -0.0034854484 -0.00062088205 -3.213471 0 305684 -3.213471 -3.213471 -6.3035488e-07 -8.296995e-07 3.8567952e-07 -1.4470447e-06 -3.213471 0 Loop time of 4.02416 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 = -3.21343691082 -3.21347096772 -3.21347096772 Force two-norm initial, final = 0.0127937 8.33663e-08 Force max component initial, final = 0.0123774 2.20779e-08 Final line search alpha, max atom move = 0.5 1.10389e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.541 | 3.541 | 3.541 | 0.0 | 87.99 Neigh | 0.01791 | 0.01791 | 0.01791 | 0.0 | 0.45 Comm | 0.088691 | 0.088691 | 0.088691 | 0.0 | 2.20 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.02 Other | | 0.3755 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305684 -3.214477 -3.214477 -3.6632341 0.86919939 -0.49308878 -11.365813 -3.214477 0 305700 -3.214529 -3.214529 -0.11531716 0.018140509 -0.11013077 -0.25396123 -3.214529 0 305800 -3.2145375 -3.2145375 -0.11862193 0.16635514 -0.24670487 -0.27551604 -3.2145375 0 305900 -3.2145378 -3.2145378 -0.026739329 0.16400364 -0.15157434 -0.092647284 -3.2145378 0 306000 -3.2145379 -3.2145379 -0.022540212 0.049051963 -0.076978876 -0.039693723 -3.2145379 0 306100 -3.214538 -3.214538 -0.01044415 0.03130408 -0.015054746 -0.047581783 -3.214538 0 306200 -3.214538 -3.214538 -0.0015667111 -0.0031559308 -0.0014272117 -0.00011699078 -3.214538 0 306300 -3.214538 -3.214538 0.0021987177 0.0015875655 0.0018370912 0.0031714962 -3.214538 0 306390 -3.214538 -3.214538 -7.5886717e-08 7.5864153e-07 -9.5790626e-07 -2.839542e-08 -3.214538 0 Loop time of 7.97839 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 = -3.21447701631 -3.21453798116 -3.21453798116 Force two-norm initial, final = 0.0169876 7.22252e-08 Force max component initial, final = 0.0164309 1.99482e-08 Final line search alpha, max atom move = 0.5 9.9741e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3014 | 7.3014 | 7.3014 | 0.0 | 91.51 Neigh | 0.002073 | 0.002073 | 0.002073 | 0.0 | 0.03 Comm | 0.21042 | 0.21042 | 0.21042 | 0.0 | 2.64 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0017581 | 0.0017581 | 0.0017581 | 0.0 | 0.02 Other | | 0.4624 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306390 -3.2158099 -3.2158099 -4.5595865 1.0236215 -0.60795711 -14.094424 -3.2158099 0 306400 -3.2158858 -3.2158858 -1.614655 -3.2844735 -0.052145258 -1.5073461 -3.2158858 0 306500 -3.2159033 -3.2159033 -0.29383324 -0.55082755 0.029685661 -0.36035782 -3.2159033 0 306600 -3.2159047 -3.2159047 -0.0019964698 -0.022324777 0.040047166 -0.023711799 -3.2159047 0 306700 -3.2159049 -3.2159049 -0.041586214 -0.012862378 -0.053702614 -0.058193649 -3.2159049 0 306800 -3.215905 -3.215905 0.0041881605 0.0031725781 0.00064606939 0.008745834 -3.215905 0 306900 -3.215905 -3.215905 -0.0010465988 -0.0025748725 -0.0013550764 0.00079015248 -3.215905 0 307000 -3.215905 -3.215905 -2.6352969e-05 -8.8522145e-06 -7.9117796e-06 -6.2294914e-05 -3.215905 0 307100 -3.215905 -3.215905 -5.7153815e-09 4.7095873e-08 2.0120047e-08 -8.4362065e-08 -3.215905 0 307122 -3.215905 -3.215905 2.2656171e-10 -7.0721532e-09 1.2041759e-08 -4.2899208e-09 -3.215905 0 Loop time of 8.20146 on 1 procs for 732 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 = -3.21580985239 -3.21590495569 -3.21590495569 Force two-norm initial, final = 0.0210627 1.39506e-10 Force max component initial, final = 0.0203694 2.95958e-11 Final line search alpha, max atom move = 0.5 1.47979e-11 Iterations, force evaluations = 732 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3382 | 7.3382 | 7.3382 | 0.0 | 89.47 Neigh | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 0.02 Comm | 0.20732 | 0.20732 | 0.20732 | 0.0 | 2.53 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.001761 | 0.001761 | 0.001761 | 0.0 | 0.02 Other | | 0.6523 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307122 -3.2174457 -3.2174457 -5.4117227 1.1468094 -0.7073826 -16.674595 -3.2174457 0 307200 -3.217575 -3.217575 0.21717969 0.71540449 0.41531256 -0.47917798 -3.217575 0 307300 -3.2175802 -3.2175802 0.15800302 0.072131363 0.35327184 0.048605847 -3.2175802 0 307400 -3.2175805 -3.2175805 0.020736467 -0.083700066 0.03405958 0.11184989 -3.2175805 0 307500 -3.2175806 -3.2175806 0.0019396425 0.0032123794 -0.0054684084 0.0080749566 -3.2175806 0 307600 -3.2175806 -3.2175806 -0.0059890785 -0.0103182 -2.7208625e-06 -0.007646315 -3.2175806 0 307700 -3.2175806 -3.2175806 -4.0302571e-05 8.4018898e-05 -0.00022402518 1.9098565e-05 -3.2175806 0 307800 -3.2175806 -3.2175806 1.1195195e-05 5.9372924e-06 1.5198399e-05 1.2449894e-05 -3.2175806 0 307828 -3.2175806 -3.2175806 2.9787842e-09 2.4507856e-08 -8.8780548e-08 7.3209045e-08 -3.2175806 0 Loop time of 7.91278 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 = -3.21744566595 -3.21758061283 -3.21758061283 Force two-norm initial, final = 0.0249158 2.96581e-09 Force max component initial, final = 0.0240895 6.88051e-10 Final line search alpha, max atom move = 0.5 3.44026e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0778 | 7.0778 | 7.0778 | 0.0 | 89.45 Neigh | 0.019401 | 0.019401 | 0.019401 | 0.0 | 0.25 Comm | 0.23928 | 0.23928 | 0.23928 | 0.0 | 3.02 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.034189 | 0.034189 | 0.034189 | 0.0 | 0.43 Other | | 0.5418 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 307828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307828 -3.219382 -3.219382 -6.1859829 1.1945232 -0.77852731 -18.973945 -3.219382 0 307900 -3.2195477 -3.2195477 -0.44787097 -1.3752394 0.24642535 -0.21479886 -3.2195477 0 308000 -3.2195573 -3.2195573 -0.21060055 0.27709234 -0.15546743 -0.75342655 -3.2195573 0 308100 -3.2195586 -3.2195586 -0.062305598 -0.043473646 -0.2044243 0.060981151 -3.2195586 0 308200 -3.2195587 -3.2195587 -0.00060541118 0.023452145 0.035002985 -0.060271364 -3.2195587 0 308300 -3.2195588 -3.2195588 -0.0027834967 -0.0092252307 -0.016996724 0.017871464 -3.2195588 0 308400 -3.2195588 -3.2195588 -0.00013514865 0.0004815223 9.132402e-05 -0.00097829228 -3.2195588 0 308500 -3.2195588 -3.2195588 2.0029096e-05 -1.3115888e-05 2.989733e-05 4.3305845e-05 -3.2195588 0 308532 -3.2195588 -3.2195588 -1.0525208e-06 -4.2587996e-07 -6.8193564e-07 -2.0497469e-06 -3.2195588 0 Loop time of 7.87121 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 = -3.21938203776 -3.21955876492 -3.21955876492 Force two-norm initial, final = 0.0283464 1.1531e-08 Force max component initial, final = 0.0273995 2.95999e-09 Final line search alpha, max atom move = 0.5 1.48e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1686 | 7.1686 | 7.1686 | 0.0 | 91.07 Neigh | 0.025036 | 0.025036 | 0.025036 | 0.0 | 0.32 Comm | 0.1521 | 0.1521 | 0.1521 | 0.0 | 1.93 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.02 Other | | 0.5236 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 308532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308532 -3.2215889 -3.2215889 -6.8111929 1.1382153 -0.79585228 -20.775942 -3.2215889 0 308600 -3.2217858 -3.2217858 -0.53250556 -0.62329866 -1.9886614 1.0144434 -3.2217858 0 308700 -3.2217999 -3.2217999 0.38622519 0.81913793 -0.2005968 0.54013444 -3.2217999 0 308800 -3.2218022 -3.2218022 0.072546946 0.14169352 0.24032384 -0.16437653 -3.2218022 0 308900 -3.2218025 -3.2218025 -0.0040265117 -0.085233037 0.043096294 0.030057208 -3.2218025 0 309000 -3.2218025 -3.2218025 -0.016616817 -0.004931753 -0.014708012 -0.030210686 -3.2218025 0 309100 -3.2218025 -3.2218025 0.00022824232 0.00066870079 0.00029105694 -0.00027503076 -3.2218025 0 309200 -3.2218025 -3.2218025 0.00010907531 3.1069165e-05 0.00027917438 1.6982381e-05 -3.2218025 0 309242 -3.2218025 -3.2218025 -8.9935747e-09 -6.6596563e-08 9.8294652e-08 -5.8678813e-08 -3.2218025 0 Loop time of 7.88248 on 1 procs for 710 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 = -3.22158888378 -3.22180252789 -3.22180252789 Force two-norm initial, final = 0.0310286 1.13366e-08 Force max component initial, final = 0.0299874 2.23125e-09 Final line search alpha, max atom move = 0.5 1.11563e-09 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0171 | 7.0171 | 7.0171 | 0.0 | 89.02 Neigh | 0.035606 | 0.035606 | 0.035606 | 0.0 | 0.45 Comm | 0.20909 | 0.20909 | 0.20909 | 0.0 | 2.65 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0015895 | 0.0015895 | 0.0015895 | 0.0 | 0.02 Other | | 0.6188 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309242 -3.2239876 -3.2239876 -7.1325455 0.9343598 -0.71067657 -21.62132 -3.2239876 0 309300 -3.2241915 -3.2241915 -0.65074163 -0.66073782 -0.092758164 -1.1987289 -3.2241915 0 309400 -3.2242178 -3.2242178 -0.1743407 -0.078981705 -0.072074098 -0.37196631 -3.2242178 0 309500 -3.2242204 -3.2242204 -0.14123703 -0.19131044 -0.13464802 -0.097752619 -3.2242204 0 309600 -3.224221 -3.224221 -0.017979349 -0.018904861 -0.022447875 -0.01258531 -3.224221 0 309700 -3.2242211 -3.2242211 -0.00054109457 -0.0034121071 0.0016090153 0.00017980801 -3.2242211 0 309800 -3.2242211 -3.2242211 2.0404231e-05 3.6574584e-05 -1.4783455e-05 3.9421563e-05 -3.2242211 0 309900 -3.2242211 -3.2242211 2.0768126e-06 -1.5166024e-05 1.4422625e-05 6.9738366e-06 -3.2242211 0 309948 -3.2242211 -3.2242211 5.2274742e-09 5.3926784e-09 3.1230009e-09 7.1667433e-09 -3.2242211 0 Loop time of 7.85908 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 = -3.22398758706 -3.2242210547 -3.2242210547 Force two-norm initial, final = 0.0322833 2.07667e-10 Force max component initial, final = 0.0311916 4.28591e-11 Final line search alpha, max atom move = 0.5 2.14295e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2466 | 7.2466 | 7.2466 | 0.0 | 92.21 Neigh | 0.0046353 | 0.0046353 | 0.0046353 | 0.0 | 0.06 Comm | 0.16783 | 0.16783 | 0.16783 | 0.0 | 2.14 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0015647 | 0.0015647 | 0.0015647 | 0.0 | 0.02 Other | | 0.4382 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309948 -3.2264214 -3.2264214 -7.0070105 0.53103701 -0.47589045 -21.076178 -3.2264214 0 310000 -3.2266371 -3.2266371 0.045574076 0.26480731 0.098370268 -0.22645535 -3.2266371 0 310100 -3.2266436 -3.2266436 -0.022584869 0.018545975 -0.094717649 0.008417067 -3.2266436 0 310200 -3.2266436 -3.2266436 -0.01336748 -0.0031932294 -0.020478571 -0.016430641 -3.2266436 0 310300 -3.2266436 -3.2266436 3.3870027e-05 4.8887634e-05 0.00010167419 -4.8951743e-05 -3.2266436 0 310303 -3.2266436 -3.2266436 -4.7046695e-06 -1.5741628e-06 -1.0251633e-05 -2.2882128e-06 -3.2266436 0 Loop time of 3.96142 on 1 procs for 355 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22642140635 -3.22664361719 -3.22664361719 Force two-norm initial, final = 0.0314575 1.79938e-07 Force max component initial, final = 0.0303896 4.40131e-08 Final line search alpha, max atom move = 0.5 2.20066e-08 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5665 | 3.5665 | 3.5665 | 0.0 | 90.03 Neigh | 0.0061791 | 0.0061791 | 0.0061791 | 0.0 | 0.16 Comm | 0.052464 | 0.052464 | 0.052464 | 0.0 | 1.32 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.02 Other | | 0.3353 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310303 -3.2286373 -3.2286373 -6.2234404 -0.11075148 -0.033382931 -18.526187 -3.2286373 0 310400 -3.2288075 -3.2288075 0.033251505 -0.059437609 0.13625394 0.022938183 -3.2288075 0 310500 -3.2288077 -3.2288077 0.037449643 -0.093645055 0.086312785 0.1196812 -3.2288077 0 310600 -3.2288077 -3.2288077 8.3706225e-05 0.0050396665 -0.0064681605 0.0016796127 -3.2288077 0 310700 -3.2288077 -3.2288077 0.00049862456 0.00056316641 0.0028398808 -0.0019071735 -3.2288077 0 310800 -3.2288077 -3.2288077 -2.5699067e-05 -7.8419171e-05 3.2127878e-05 -3.0805908e-05 -3.2288077 0 310823 -3.2288077 -3.2288077 3.408794e-05 1.8532633e-05 4.4177082e-05 3.9554104e-05 -3.2288077 0 Loop time of 5.80312 on 1 procs for 520 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22863731907 -3.22880772503 -3.22880772503 Force two-norm initial, final = 0.0276503 8.96042e-08 Force max component initial, final = 0.0267 6.36451e-08 Final line search alpha, max atom move = 1 6.36451e-08 Iterations, force evaluations = 520 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2227 | 5.2227 | 5.2227 | 0.0 | 90.00 Neigh | 0.021045 | 0.021045 | 0.021045 | 0.0 | 0.36 Comm | 0.11478 | 0.11478 | 0.11478 | 0.0 | 1.98 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.017551 | 0.017551 | 0.017551 | 0.0 | 0.30 Other | | 0.4269 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 310823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310823 -3.2303041 -3.2303041 -4.6112768 -0.9588767 0.65136145 -13.526315 -3.2303041 0 310900 -3.2303911 -3.2303911 -0.56345932 -0.58883698 -0.25769676 -0.84384422 -3.2303911 0 311000 -3.2303932 -3.2303932 0.068364095 0.16385069 -0.0071152354 0.048356832 -3.2303932 0 311100 -3.2303933 -3.2303933 0.0082143276 0.018997919 -0.0086376599 0.014282724 -3.2303933 0 311200 -3.2303933 -3.2303933 -0.006435781 -0.0078946697 -0.0092968612 -0.0021158122 -3.2303933 0 311300 -3.2303933 -3.2303933 -0.0034697774 0.0026498197 -0.00020761154 -0.01285154 -3.2303933 0 311400 -3.2303933 -3.2303933 0.0034912231 0.0046542197 0.0053929625 0.00042648697 -3.2303933 0 311500 -3.2303933 -3.2303933 0.00031663642 5.9733835e-05 2.2076114e-05 0.00086809932 -3.2303933 0 311529 -3.2303933 -3.2303933 -8.445689e-08 -1.1287332e-06 1.7127707e-06 -8.3740812e-07 -3.2303933 0 Loop time of 8.03289 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 = -3.23030407838 -3.2303933175 -3.2303933175 Force two-norm initial, final = 0.0202671 7.21281e-08 Force max component initial, final = 0.0194864 1.51616e-08 Final line search alpha, max atom move = 0.5 7.58079e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3399 | 7.3399 | 7.3399 | 0.0 | 91.37 Neigh | 0.01789 | 0.01789 | 0.01789 | 0.0 | 0.22 Comm | 0.17323 | 0.17323 | 0.17323 | 0.0 | 2.16 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0019162 | 0.0019162 | 0.0019162 | 0.0 | 0.02 Other | | 0.4997 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311529 -3.2311077 -3.2311077 -2.2205719 -1.8971578 1.5337109 -6.2982689 -3.2311077 0 311600 -3.2311264 -3.2311264 0.10201373 0.052668426 0.055532209 0.19784055 -3.2311264 0 311700 -3.2311266 -3.2311266 0.0052915976 -0.014381766 0.005704791 0.024551768 -3.2311266 0 311800 -3.2311266 -3.2311266 0.00060891983 0.00022905446 -0.00035247375 0.0019501788 -3.2311266 0 311900 -3.2311266 -3.2311266 -3.7909829e-06 0.00046051455 -0.00088926437 0.00041737687 -3.2311266 0 312000 -3.2311266 -3.2311266 7.6851098e-05 9.6970829e-07 0.00017614648 5.3437102e-05 -3.2311266 0 312020 -3.2311266 -3.2311266 -1.6383633e-05 -6.9702177e-05 0.00010295363 -8.2402354e-05 -3.2311266 0 Loop time of 5.51793 on 1 procs for 491 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 = -3.23110767735 -3.23112659703 -3.23112659703 Force two-norm initial, final = 0.0100447 2.2358e-07 Force max component initial, final = 0.00907096 1.4825e-07 Final line search alpha, max atom move = 1 1.4825e-07 Iterations, force evaluations = 491 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9855 | 4.9855 | 4.9855 | 0.0 | 90.35 Neigh | 0.017818 | 0.017818 | 0.017818 | 0.0 | 0.32 Comm | 0.087688 | 0.087688 | 0.087688 | 0.0 | 1.59 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.02 Other | | 0.4254 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312020 -3.2309101 -3.2309101 0.54924837 -2.7524843 2.4261449 1.9740846 -3.2309101 0 312100 -3.2309123 -3.2309123 -0.0030918864 0.078355854 -0.035557568 -0.052073945 -3.2309123 0 312200 -3.2309123 -3.2309123 -0.00082013529 -0.0029306037 0.00031668711 0.00015351074 -3.2309123 0 312300 -3.2309123 -3.2309123 4.2896592e-05 1.1711583e-05 9.014438e-05 2.6833813e-05 -3.2309123 0 312375 -3.2309123 -3.2309123 1.1703211e-09 5.2513977e-08 -1.8224622e-07 1.3324321e-07 -3.2309123 0 Loop time of 3.97876 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 = -3.2309101444 -3.23091231034 -3.23091231034 Force two-norm initial, final = 0.00605011 8.12371e-09 Force max component initial, final = 0.00396371 2.12865e-09 Final line search alpha, max atom move = 0.5 1.06433e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5536 | 3.5536 | 3.5536 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10416 | 0.10416 | 0.10416 | 0.0 | 2.62 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.02 Other | | 0.32 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 312375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312375 -3.2298427 -3.2298427 3.1038946 -3.3205468 3.0920335 9.5401972 -3.2298427 0 312400 -3.2298793 -3.2298793 -0.62844536 -0.6952751 -0.28743095 -0.90263002 -3.2298793 0 312500 -3.2298827 -3.2298827 0.10098372 0.26835653 -0.055422084 0.090016711 -3.2298827 0 312600 -3.2298832 -3.2298832 0.010753542 0.034355841 0.018389872 -0.020485088 -3.2298832 0 312700 -3.2298832 -3.2298832 -0.016775329 -0.023506704 -0.010811717 -0.016007564 -3.2298832 0 312800 -3.2298832 -3.2298832 -0.010675422 -0.00032867597 -0.043731469 0.012033879 -3.2298832 0 312900 -3.2298832 -3.2298832 0.0030524626 0.0018417143 0.0087904591 -0.0014747857 -3.2298832 0 313000 -3.2298832 -3.2298832 -0.002024457 -0.0020405581 -0.0041691076 0.00013629463 -3.2298832 0 313100 -3.2298832 -3.2298832 7.124426e-06 9.3810699e-06 1.2292292e-06 1.0762979e-05 -3.2298832 0 313136 -3.2298832 -3.2298832 8.1141567e-07 7.7991437e-05 -2.0515968e-05 -5.5041222e-05 -3.2298832 0 Loop time of 8.36932 on 1 procs for 761 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 = -3.22984272511 -3.22988318847 -3.22988318847 Force two-norm initial, final = 0.0156754 1.92178e-07 Force max component initial, final = 0.0137388 1.12353e-07 Final line search alpha, max atom move = 0.5 5.61765e-08 Iterations, force evaluations = 761 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3981 | 7.3981 | 7.3981 | 0.0 | 88.40 Neigh | 0.019321 | 0.019321 | 0.019321 | 0.0 | 0.23 Comm | 0.20758 | 0.20758 | 0.20758 | 0.0 | 2.48 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.017979 | 0.017979 | 0.017979 | 0.0 | 0.21 Other | | 0.726 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313136 -3.2282262 -3.2282262 4.9146345 -3.5590216 3.4026 14.900325 -3.2282262 0 313200 -3.2283167 -3.2283167 0.006114257 0.75289229 -0.53544819 -0.19910134 -3.2283167 0 313300 -3.2283205 -3.2283205 0.17483211 0.03284026 0.58566635 -0.094010286 -3.2283205 0 313400 -3.228321 -3.228321 0.033186458 0.080558298 -0.050967773 0.06996885 -3.228321 0 313500 -3.228321 -3.228321 0.027761642 0.10166471 0.009411015 -0.027790795 -3.228321 0 313600 -3.2283211 -3.2283211 -0.00018736793 0.00037202258 -0.0010287131 9.4586706e-05 -3.2283211 0 313700 -3.2283211 -3.2283211 0.00010649 2.0165379e-05 -2.083188e-05 0.00032013649 -3.2283211 0 313732 -3.2283211 -3.2283211 -2.1712681e-06 3.2803908e-06 -3.8128055e-06 -5.9813897e-06 -3.2283211 0 Loop time of 6.68747 on 1 procs for 596 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 = -3.22822618125 -3.22832105184 -3.22832105184 Force two-norm initial, final = 0.0233533 1.58853e-08 Force max component initial, final = 0.0214615 8.61463e-09 Final line search alpha, max atom move = 1 8.61463e-09 Iterations, force evaluations = 596 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8927 | 5.8927 | 5.8927 | 0.0 | 88.12 Neigh | 0.055658 | 0.055658 | 0.055658 | 0.0 | 0.83 Comm | 0.21105 | 0.21105 | 0.21105 | 0.0 | 3.16 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 0.02 Other | | 0.5264 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313732 -3.2269059 -3.2269059 4.4094669 0.90368779 -0.56731622 12.892029 -3.2269059 0 313800 -3.2269696 -3.2269696 0.51678632 0.8791275 0.87318726 -0.2019558 -3.2269696 0 313900 -3.2269744 -3.2269744 0.26913702 0.25428609 0.051489039 0.50163594 -3.2269744 0 314000 -3.2269757 -3.2269757 0.11529672 0.14102726 0.15409125 0.050771649 -3.2269757 0 314100 -3.2269765 -3.2269765 0.033653985 0.049610442 0.027565018 0.023786495 -3.2269765 0 314200 -3.2269766 -3.2269766 0.0054720565 0.010209333 0.011190825 -0.0049839887 -3.2269766 0 314300 -3.2269766 -3.2269766 0.00029797856 0.0005661778 0.00043027627 -0.0001025184 -3.2269766 0 314400 -3.2269766 -3.2269766 0.00029848177 -0.00046135671 0.00060947679 0.00074732522 -3.2269766 0 314438 -3.2269766 -3.2269766 -1.5466287e-07 1.9213799e-06 -1.5277392e-06 -8.5762936e-07 -3.2269766 0 Loop time of 7.91905 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 = -3.22690587831 -3.22697655529 -3.22697655529 Force two-norm initial, final = 0.0193076 1.33719e-07 Force max component initial, final = 0.018574 2.67666e-08 Final line search alpha, max atom move = 0.5 1.33833e-08 Iterations, force evaluations = 706 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.055 | 7.055 | 7.055 | 0.0 | 89.09 Neigh | 0.037137 | 0.037137 | 0.037137 | 0.0 | 0.47 Comm | 0.25055 | 0.25055 | 0.25055 | 0.0 | 3.16 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0017586 | 0.0017586 | 0.0017586 | 0.0 | 0.02 Other | | 0.5744 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314438 -3.2249268 -3.2249268 6.2859236 -3.0373475 2.8509967 19.044121 -3.2249268 0 314500 -3.225072 -3.225072 -0.35226983 0.090466206 -0.58643181 -0.56084389 -3.225072 0 314600 -3.225076 -3.225076 0.39961431 0.32259399 0.42194045 0.4543085 -3.225076 0 314700 -3.2250762 -3.2250762 -0.024637221 -0.079374347 -0.026378429 0.031841114 -3.2250762 0 314800 -3.2250762 -3.2250762 0.0010713536 0.02610587 -0.04508757 0.022195761 -3.2250762 0 314900 -3.2250762 -3.2250762 0.034205931 0.059283154 0.022539846 0.020794794 -3.2250762 0 315000 -3.2250762 -3.2250762 0.0015993258 0.0026115158 0.010465693 -0.0082792317 -3.2250762 0 315100 -3.2250762 -3.2250762 -0.0022508215 -0.0042047256 0.0006279152 -0.0031756542 -3.2250762 0 315200 -3.2250762 -3.2250762 2.1762247e-06 -0.00031639783 1.1100958e-05 0.00031182555 -3.2250762 0 315300 -3.2250762 -3.2250762 -0.00047116144 -0.00036594713 -0.00066556648 -0.00038197072 -3.2250762 0 315400 -3.2250762 -3.2250762 -3.5959691e-06 9.6615623e-05 0.00025321015 -0.00036061368 -3.2250762 0 315495 -3.2250762 -3.2250762 -2.3448162e-09 9.3566051e-08 -6.1760581e-08 -3.8839919e-08 -3.2250762 0 Loop time of 11.8693 on 1 procs for 1057 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 = -3.22492678691 -3.22507621193 -3.22507621193 Force two-norm initial, final = 0.0290483 5.65157e-09 Force max component initial, final = 0.0274444 9.49252e-10 Final line search alpha, max atom move = 0.5 4.74626e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.786 | 10.786 | 10.786 | 0.0 | 90.87 Neigh | 0.071507 | 0.071507 | 0.071507 | 0.0 | 0.60 Comm | 0.1862 | 0.1862 | 0.1862 | 0.0 | 1.57 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.018786 | 0.018786 | 0.018786 | 0.0 | 0.16 Other | | 0.8066 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315495 -3.2231035 -3.2231035 6.1898197 -2.7663686 2.5848279 18.751 -3.2231035 0 315500 -3.2231967 -3.2231967 -8.4378224 -7.8254315 -3.7110654 -13.77697 -3.2231967 0 315600 -3.2232455 -3.2232455 -0.53504978 -0.29199945 0.005928275 -1.3190782 -3.2232455 0 315700 -3.2232467 -3.2232467 0.041621565 0.040035715 -0.13773626 0.22256524 -3.2232467 0 315800 -3.2232471 -3.2232471 -0.034042441 -0.0018105734 0.025129811 -0.12544656 -3.2232471 0 315900 -3.2232473 -3.2232473 0.0060921478 0.0084538819 0.016050657 -0.0062280955 -3.2232473 0 316000 -3.2232473 -3.2232473 0.0095237561 0.0088502891 0.0015996583 0.018121321 -3.2232473 0 316100 -3.2232473 -3.2232473 0.00085544521 8.0664021e-05 0.0020936864 0.00039198526 -3.2232473 0 316200 -3.2232473 -3.2232473 3.9029909e-05 5.9065154e-05 -4.7465827e-05 0.0001054904 -3.2232473 0 316300 -3.2232473 -3.2232473 -6.3306955e-05 -8.2189003e-05 -4.8112235e-05 -5.9619627e-05 -3.2232473 0 316400 -3.2232473 -3.2232473 5.4189184e-07 -2.551133e-06 -1.7782535e-06 5.9550619e-06 -3.2232473 0 316500 -3.2232473 -3.2232473 3.4351175e-07 4.5671508e-07 3.1477254e-07 2.5904764e-07 -3.2232473 0 316552 -3.2232473 -3.2232473 -2.3853293e-10 7.8655049e-10 -6.4666805e-10 -8.5548122e-10 -3.2232473 0 Loop time of 11.8125 on 1 procs for 1057 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 = -3.22310347352 -3.22324732152 -3.22324732152 Force two-norm initial, final = 0.0285012 1.41067e-10 Force max component initial, final = 0.027032 3.16985e-11 Final line search alpha, max atom move = 0.5 1.58493e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.526 | 10.526 | 10.526 | 0.0 | 89.11 Neigh | 0.020905 | 0.020905 | 0.020905 | 0.0 | 0.18 Comm | 0.33848 | 0.33848 | 0.33848 | 0.0 | 2.87 Output | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.00 Modify | 0.0024641 | 0.0024641 | 0.0024641 | 0.0 | 0.02 Other | | 0.9241 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316552 -3.2214984 -3.2214984 5.617752 -2.3679296 2.2076032 17.013582 -3.2214984 0 316600 -3.2216127 -3.2216127 0.63250407 0.58513914 0.92371686 0.38865622 -3.2216127 0 316700 -3.2216168 -3.2216168 0.011219461 -0.081478329 0.27598387 -0.16084716 -3.2216168 0 316800 -3.221617 -3.221617 -0.016410983 0.01063494 0.041850224 -0.10171811 -3.221617 0 316900 -3.221617 -3.221617 -0.0087216481 0.00019996794 -0.01051108 -0.015853832 -3.221617 0 317000 -3.221617 -3.221617 -0.014711025 -0.018036088 -0.01038038 -0.015716608 -3.221617 0 317100 -3.221617 -3.221617 0.010001588 0.0044076988 0.015583805 0.010013259 -3.221617 0 317200 -3.221617 -3.221617 -0.00013284615 0.0010144922 -0.00094741183 -0.00046561881 -3.221617 0 317300 -3.221617 -3.221617 -0.0003563256 -0.0006867618 -8.1688766e-05 -0.00030052625 -3.221617 0 317340 -3.221617 -3.221617 -5.8535338e-05 -6.9958187e-05 -2.1387746e-05 -8.4260081e-05 -3.221617 0 Loop time of 8.84741 on 1 procs for 788 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 = -3.22149837674 -3.22161699592 -3.22161699592 Force two-norm initial, final = 0.0257994 1.89899e-07 Force max component initial, final = 0.0245365 1.21514e-07 Final line search alpha, max atom move = 1 1.21514e-07 Iterations, force evaluations = 788 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8634 | 7.8634 | 7.8634 | 0.0 | 88.88 Neigh | 0.0047212 | 0.0047212 | 0.0047212 | 0.0 | 0.05 Comm | 0.27579 | 0.27579 | 0.27579 | 0.0 | 3.12 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0018835 | 0.0018835 | 0.0018835 | 0.0 | 0.02 Other | | 0.7013 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317340 -3.2201661 -3.2201661 4.7593447 -1.9312417 1.786224 14.423052 -3.2201661 0 317400 -3.2202491 -3.2202491 -0.81071356 -0.27591033 -1.4098642 -0.74636617 -3.2202491 0 317500 -3.220252 -3.220252 0.0082073864 0.064901051 -0.19802313 0.15774424 -3.220252 0 317600 -3.220252 -3.220252 0.018262226 0.013063977 0.011685997 0.030036703 -3.220252 0 317700 -3.2202521 -3.2202521 -0.0051444436 0.028056022 -0.0087692239 -0.034720129 -3.2202521 0 317800 -3.2202521 -3.2202521 -0.00035528272 -0.0011866332 -0.00014409521 0.00026488024 -3.2202521 0 317900 -3.2202521 -3.2202521 2.9145747e-07 3.8142678e-07 2.401812e-07 2.5276443e-07 -3.2202521 0 317930 -3.2202521 -3.2202521 -1.3474392e-10 -8.3376026e-10 8.4137794e-10 -4.1184944e-10 -3.2202521 0 Loop time of 6.66776 on 1 procs for 590 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 = -3.22016613439 -3.2202520531 -3.2202520531 Force two-norm initial, final = 0.0218365 3.08681e-11 Force max component initial, final = 0.0208078 6.1955e-12 Final line search alpha, max atom move = 0.5 3.09775e-12 Iterations, force evaluations = 590 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8692 | 5.8692 | 5.8692 | 0.0 | 88.02 Neigh | 0.037296 | 0.037296 | 0.037296 | 0.0 | 0.56 Comm | 0.19448 | 0.19448 | 0.19448 | 0.0 | 2.92 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.01762 | 0.01762 | 0.01762 | 0.0 | 0.26 Other | | 0.5489 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317930 -3.2191272 -3.2191272 3.7585864 -1.4803726 1.358836 11.397296 -3.2191272 0 318000 -3.219181 -3.219181 -0.18652152 -0.16588431 -0.17149075 -0.2221895 -3.219181 0 318100 -3.2191814 -3.2191814 -0.015477136 0.0020232169 0.004473626 -0.052928252 -3.2191814 0 318200 -3.2191815 -3.2191815 0.010901554 0.014442109 0.01972815 -0.0014655957 -3.2191815 0 318300 -3.2191815 -3.2191815 -0.00033780143 3.6441014e-05 -0.00025084666 -0.00079899864 -3.2191815 0 318400 -3.2191815 -3.2191815 0.005350178 0.0023500958 0.0074090998 0.0062913383 -3.2191815 0 318500 -3.2191815 -3.2191815 0.00083110301 0.00061324956 0.0011154553 0.00076460419 -3.2191815 0 318600 -3.2191815 -3.2191815 8.5757436e-05 4.2293707e-05 0.00013439632 8.0582283e-05 -3.2191815 0 318681 -3.2191815 -3.2191815 0.00017822818 0.00021977285 0.00029878138 1.6130325e-05 -3.2191815 0 Loop time of 8.36647 on 1 procs for 751 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 = -3.21912718337 -3.21918147382 -3.21918147382 Force two-norm initial, final = 0.0172351 5.37789e-07 Force max component initial, final = 0.0164477 4.31279e-07 Final line search alpha, max atom move = 1 4.31279e-07 Iterations, force evaluations = 751 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6029 | 7.6029 | 7.6029 | 0.0 | 90.87 Neigh | 0.019447 | 0.019447 | 0.019447 | 0.0 | 0.23 Comm | 0.18609 | 0.18609 | 0.18609 | 0.0 | 2.22 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.018791 | 0.018791 | 0.018791 | 0.0 | 0.22 Other | | 0.539 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318681 -3.2183855 -3.2183855 2.7079014 -1.024248 0.95453485 8.1934175 -3.2183855 0 318700 -3.2184107 -3.2184107 1.4628908 1.8009699 2.4884247 0.099277913 -3.2184107 0 318800 -3.2184135 -3.2184135 0.21425924 -0.025006639 0.26214976 0.40563458 -3.2184135 0 318900 -3.2184138 -3.2184138 0.12512339 0.28150198 0.082085042 0.011783149 -3.2184138 0 319000 -3.2184139 -3.2184139 0.035311907 0.0059915693 0.033446321 0.066497832 -3.2184139 0 319100 -3.218414 -3.218414 -0.019130454 -0.020449776 -0.012766305 -0.02417528 -3.218414 0 319200 -3.218414 -3.218414 0.015048274 0.019634804 0.017940677 0.0075693416 -3.218414 0 319300 -3.218414 -3.218414 -0.0018388232 -0.0027707038 -0.00691572 0.0041699541 -3.218414 0 319400 -3.218414 -3.218414 -9.6747745e-05 -0.00016092385 0.00015775179 -0.00028707118 -3.218414 0 319500 -3.218414 -3.218414 0.00013190713 0.00013579361 -0.00020863242 0.00046856019 -3.218414 0 319600 -3.218414 -3.218414 0.00016379663 0.00020679524 -8.4906648e-05 0.0003695013 -3.218414 0 319700 -3.218414 -3.218414 5.3876512e-06 6.5929689e-06 2.3971585e-06 7.1728262e-06 -3.218414 0 319800 -3.218414 -3.218414 -1.1846893e-07 -4.8787145e-07 1.5284212e-06 -1.3959566e-06 -3.218414 0 319900 -3.218414 -3.218414 -6.1078423e-08 -9.5209076e-07 6.3110937e-07 1.3774612e-07 -3.218414 0 320000 -3.218414 -3.218414 -1.8772366e-10 5.3411667e-09 1.4093418e-07 -1.4683852e-07 -3.218414 0 320086 -3.218414 -3.218414 2.0421035e-09 -2.7387056e-08 -4.8098196e-08 8.1611562e-08 -3.218414 0 Loop time of 15.8099 on 1 procs for 1405 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 = -3.21838553639 -3.2184140034 -3.2184140034 Force two-norm initial, final = 0.0123778 2.03986e-10 Force max component initial, final = 0.0118271 1.17805e-10 Final line search alpha, max atom move = 0.5 5.89027e-11 Iterations, force evaluations = 1405 2802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.294 | 14.294 | 14.294 | 0.0 | 90.41 Neigh | 0.019448 | 0.019448 | 0.019448 | 0.0 | 0.12 Comm | 0.46488 | 0.46488 | 0.46488 | 0.0 | 2.94 Output | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.00 Modify | 0.0035412 | 0.0035412 | 0.0035412 | 0.0 | 0.02 Other | | 1.028 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320086 -3.217939 -3.217939 1.6346236 -0.60918251 0.56661486 4.9464383 -3.217939 0 320100 -3.2179478 -3.2179478 0.037719246 0.019653024 0.062637013 0.030867702 -3.2179478 0 320200 -3.2179495 -3.2179495 -0.019738184 0.025592433 0.02597759 -0.11078457 -3.2179495 0 320300 -3.2179495 -3.2179495 -0.011281709 -0.0056528446 -0.016626875 -0.011565406 -3.2179495 0 320400 -3.2179495 -3.2179495 -0.00061088045 -0.0082793098 0.0017212485 0.0047254199 -3.2179495 0 320500 -3.2179495 -3.2179495 0.0019957049 -0.0010660331 0.0052764491 0.0017766987 -3.2179495 0 320600 -3.2179495 -3.2179495 0.00046976592 -0.0016054334 0.0016517939 0.0013629372 -3.2179495 0 320700 -3.2179495 -3.2179495 -0.00021992629 6.4477836e-05 -0.00045689703 -0.00026735968 -3.2179495 0 320756 -3.2179495 -3.2179495 -0.00076324957 -0.0010344695 -0.00046315161 -0.00079212755 -3.2179495 0 Loop time of 7.43698 on 1 procs for 670 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 = -3.21793895342 -3.21794949976 -3.21794949976 Force two-norm initial, final = 0.007469 2.07206e-06 Force max component initial, final = 0.00714148 1.49371e-06 Final line search alpha, max atom move = 1 1.49371e-06 Iterations, force evaluations = 670 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.737 | 6.737 | 6.737 | 0.0 | 90.59 Neigh | 0.001581 | 0.001581 | 0.001581 | 0.0 | 0.02 Comm | 0.13411 | 0.13411 | 0.13411 | 0.0 | 1.80 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0014818 | 0.0014818 | 0.0014818 | 0.0 | 0.02 Other | | 0.5625 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320756 -3.2177843 -3.2177843 0.57349699 -0.2178301 0.19892428 1.7393968 -3.2177843 0 320800 -3.2177856 -3.2177856 0.028465567 0.095400175 0.023567239 -0.033570713 -3.2177856 0 320900 -3.2177856 -3.2177856 0.00094607763 0.00040954569 -0.0001488194 0.0025775066 -3.2177856 0 321000 -3.2177856 -3.2177856 -0.0014285653 -0.0005685687 -0.0015510663 -0.002166061 -3.2177856 0 321100 -3.2177856 -3.2177856 5.3947876e-06 6.8319055e-06 1.2652862e-05 -3.3004046e-06 -3.2177856 0 321112 -3.2177856 -3.2177856 -2.4200963e-08 7.9331391e-08 -1.9093538e-07 3.9001099e-08 -3.2177856 0 Loop time of 3.99461 on 1 procs for 356 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 = -3.21778430366 -3.21778562574 -3.21778562574 Force two-norm initial, final = 0.00262674 5.06294e-09 Force max component initial, final = 0.00251156 1.07289e-09 Final line search alpha, max atom move = 0.5 5.36446e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6904 | 3.6904 | 3.6904 | 0.0 | 92.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05194 | 0.05194 | 0.05194 | 0.0 | 1.30 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.02 Other | | 0.2513 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 321112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321112 -3.2179203 -3.2179203 -0.47157456 0.17452847 -0.16425366 -1.4249985 -3.2179203 0 321200 -3.2179212 -3.2179212 0.0024429039 0.019138662 -0.016907624 0.0050976737 -3.2179212 0 321300 -3.2179212 -3.2179212 0.0027527866 0.0047255944 -0.010364945 0.013897711 -3.2179212 0 321400 -3.2179212 -3.2179212 0.00096892172 9.6370665e-05 0.00073873763 0.0020716569 -3.2179212 0 321500 -3.2179212 -3.2179212 -0.00041469952 -0.00046747381 -0.00041092798 -0.00036569678 -3.2179212 0 321511 -3.2179212 -3.2179212 -0.00055482332 -0.00051386583 -0.00057611652 -0.0005744876 -3.2179212 0 Loop time of 4.42111 on 1 procs for 399 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 = -3.21792032025 -3.21792121133 -3.21792121133 Force two-norm initial, final = 0.00215006 1.4045e-06 Force max component initial, final = 0.00205768 8.31879e-07 Final line search alpha, max atom move = 1 8.31879e-07 Iterations, force evaluations = 399 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9606 | 3.9606 | 3.9606 | 0.0 | 89.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089684 | 0.089684 | 0.089684 | 0.0 | 2.03 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.02 Other | | 0.3698 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 321511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321511 -3.2183481 -3.2183481 -1.4785765 0.54957907 -0.50452657 -4.480782 -3.2183481 0 321600 -3.2183571 -3.2183571 0.081795352 0.1337599 0.032093217 0.079532933 -3.2183571 0 321700 -3.2183572 -3.2183572 -0.0022418488 -0.0054205419 0.0036128096 -0.0049178142 -3.2183572 0 321800 -3.2183572 -3.2183572 -0.0041986884 -1.8976195e-05 -0.012275393 -0.00030169596 -3.2183572 0 321886 -3.2183572 -3.2183572 -3.908256e-06 8.3644541e-07 -3.1635828e-05 1.9074615e-05 -3.2183572 0 Loop time of 4.2056 on 1 procs for 375 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 = -3.2183481138 -3.21835716007 -3.21835716007 Force two-norm initial, final = 0.00676224 2.5807e-07 Force max component initial, final = 0.00646997 5.64237e-08 Final line search alpha, max atom move = 0.5 2.82119e-08 Iterations, force evaluations = 375 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8826 | 3.8826 | 3.8826 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084577 | 0.084577 | 0.084577 | 0.0 | 2.01 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.017199 | 0.017199 | 0.017199 | 0.0 | 0.41 Other | | 0.2211 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321886 -3.2190705 -3.2190705 -2.4585903 0.906019 -0.84771446 -7.4340754 -3.2190705 0 321900 -3.2190912 -3.2190912 1.4761972 1.4731124 1.3927769 1.5627022 -3.2190912 0 322000 -3.2190955 -3.2190955 -0.081918152 0.33118685 -0.36127913 -0.21566217 -3.2190955 0 322100 -3.2190959 -3.2190959 -0.063393522 -0.012487788 -0.096442237 -0.081250539 -3.2190959 0 322200 -3.2190959 -3.2190959 -0.0043769978 0.0018855907 -0.019483029 0.0044664451 -3.2190959 0 322300 -3.2190959 -3.2190959 0.00019812548 0.0010863783 0.00091740009 -0.0014094019 -3.2190959 0 322392 -3.2190959 -3.2190959 0.00011185566 8.6486943e-05 0.00030898083 -5.9900801e-05 -3.2190959 0 Loop time of 5.70549 on 1 procs for 506 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 = -3.21907050451 -3.21909587777 -3.21909587777 Force two-norm initial, final = 0.0112213 4.73358e-07 Force max component initial, final = 0.0107332 4.46027e-07 Final line search alpha, max atom move = 1 4.46027e-07 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0038 | 5.0038 | 5.0038 | 0.0 | 87.70 Neigh | 0.0015948 | 0.0015948 | 0.0015948 | 0.0 | 0.03 Comm | 0.23844 | 0.23844 | 0.23844 | 0.0 | 4.18 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.02 Other | | 0.4603 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322392 -3.2200894 -3.2200894 -3.3868914 1.2686447 -1.1898629 -10.239456 -3.2200894 0 322400 -3.2201223 -3.2201223 0.3203942 0.76661416 1.901125 -1.7065566 -3.2201223 0 322500 -3.2201374 -3.2201374 -0.86105217 -0.84683032 -0.72788447 -1.0084417 -3.2201374 0 322600 -3.2201382 -3.2201382 -0.072147575 -0.016640205 -0.13011338 -0.069689146 -3.2201382 0 322700 -3.2201382 -3.2201382 0.0044576077 -0.0038493301 0.014627476 0.0025946776 -3.2201382 0 322800 -3.2201382 -3.2201382 -0.00018587626 0.00017337632 -0.0010038859 0.0002728808 -3.2201382 0 322832 -3.2201382 -3.2201382 2.0146177e-05 -0.00018701205 0.00011538248 0.0001320681 -3.2201382 0 Loop time of 5.02826 on 1 procs for 440 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 = -3.22008939891 -3.22013818575 -3.22013818575 Force two-norm initial, final = 0.0154642 4.41067e-07 Force max component initial, final = 0.0147809 2.69882e-07 Final line search alpha, max atom move = 0.5 1.34941e-07 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.438 | 4.438 | 4.438 | 0.0 | 88.26 Neigh | 0.017899 | 0.017899 | 0.017899 | 0.0 | 0.36 Comm | 0.15805 | 0.15805 | 0.15805 | 0.0 | 3.14 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.00 Modify | 0.017302 | 0.017302 | 0.017302 | 0.0 | 0.34 Other | | 0.3968 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 322832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322832 -3.2213993 -3.2213993 -4.2321097 1.6274796 -1.5364954 -12.787313 -3.2213993 0 322900 -3.2214724 -3.2214724 0.20362266 -0.76128866 0.76546988 0.60668677 -3.2214724 0 323000 -3.2214761 -3.2214761 0.17311062 0.080190718 0.33572877 0.10341238 -3.2214761 0 323100 -3.2214765 -3.2214765 -0.04286772 0.055452007 -0.12816523 -0.055889939 -3.2214765 0 323200 -3.2214766 -3.2214766 -0.0094310495 -0.036710124 -0.0083694027 0.016786379 -3.2214766 0 323300 -3.2214766 -3.2214766 -7.2996718e-05 -0.00086023403 0.0029408797 -0.0022996358 -3.2214766 0 323400 -3.2214766 -3.2214766 8.8893386e-07 7.4570686e-07 -1.4241203e-06 3.345215e-06 -3.2214766 0 323481 -3.2214766 -3.2214766 5.1213641e-06 3.6498576e-06 6.8612336e-06 4.853001e-06 -3.2214766 0 Loop time of 7.38485 on 1 procs for 649 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 = -3.22139931796 -3.22147658935 -3.22147658935 Force two-norm initial, final = 0.0193315 1.323e-08 Force max component initial, final = 0.0184542 9.89919e-09 Final line search alpha, max atom move = 1 9.89919e-09 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7026 | 6.7026 | 6.7026 | 0.0 | 90.76 Neigh | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 0.02 Comm | 0.17474 | 0.17474 | 0.17474 | 0.0 | 2.37 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.017891 | 0.017891 | 0.017891 | 0.0 | 0.24 Other | | 0.4878 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323481 -3.2229778 -3.2229778 -4.9480877 1.9637302 -1.8725982 -14.935395 -3.2229778 0 323500 -3.2230693 -3.2230693 -0.052106992 1.1142897 -0.40984288 -0.86076782 -3.2230693 0 323600 -3.2230812 -3.2230812 -0.48692884 -0.73218848 -0.61812831 -0.11046972 -3.2230812 0 323700 -3.2230841 -3.2230841 0.027361704 0.23026028 -0.092950369 -0.055224803 -3.2230841 0 323800 -3.2230844 -3.2230844 -0.03805998 -0.096144945 0.052666938 -0.070701931 -3.2230844 0 323900 -3.2230846 -3.2230846 -0.0064671406 0.0011435555 -0.026176452 0.0056314747 -3.2230846 0 324000 -3.2230846 -3.2230846 0.0052069698 -0.0053755883 0.000267524 0.020728974 -3.2230846 0 324100 -3.2230846 -3.2230846 0.012909654 0.0046392229 0.018368653 0.015721085 -3.2230846 0 324200 -3.2230846 -3.2230846 0.0024078507 0.0059262581 0.0011001586 0.00019713553 -3.2230846 0 324300 -3.2230846 -3.2230846 0.001106478 0.0016119603 -0.0013699949 0.0030774688 -3.2230846 0 324400 -3.2230846 -3.2230846 -0.0013012917 -0.0019726062 -0.00064880468 -0.0012824643 -3.2230846 0 324500 -3.2230846 -3.2230846 0.00018986534 0.00058532942 5.712847e-06 -2.1446236e-05 -3.2230846 0 324538 -3.2230846 -3.2230846 -3.9456773e-08 4.0002237e-06 -2.8029384e-06 -1.3156556e-06 -3.2230846 0 Loop time of 11.9893 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 = -3.22297778703 -3.22308460011 -3.22308460011 Force two-norm initial, final = 0.0226081 6.87331e-08 Force max component initial, final = 0.0215477 1.2408e-08 Final line search alpha, max atom move = 0.5 6.20401e-09 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.895 | 10.895 | 10.895 | 0.0 | 90.87 Neigh | 0.019448 | 0.019448 | 0.019448 | 0.0 | 0.16 Comm | 0.24755 | 0.24755 | 0.24755 | 0.0 | 2.06 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.018873 | 0.018873 | 0.018873 | 0.0 | 0.16 Other | | 0.8078 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324538 -3.2247698 -3.2247698 -5.4272776 2.2903927 -2.1742719 -16.397953 -3.2247698 0 324600 -3.2248918 -3.2248918 -1.0068906 -1.0001059 -1.1367317 -0.8838341 -3.2248918 0 324700 -3.2248994 -3.2248994 0.10674907 0.032236951 -0.0068049371 0.29481521 -3.2248994 0 324800 -3.2249 -3.2249 0.0010056606 0.12452095 0.053897386 -0.17540135 -3.2249 0 324900 -3.2249001 -3.2249001 -0.0028091984 0.0041509147 0.035725977 -0.048304487 -3.2249001 0 325000 -3.2249001 -3.2249001 0.00045901272 0.015660872 -0.006154705 -0.0081291291 -3.2249001 0 325100 -3.2249001 -3.2249001 5.691086e-06 0.00018964201 -9.4377076e-05 -7.8191677e-05 -3.2249001 0 325113 -3.2249001 -3.2249001 -1.6941533e-05 -1.0126914e-05 -6.9535397e-06 -3.3744146e-05 -3.2249001 0 Loop time of 6.52066 on 1 procs for 575 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 = -3.22476982729 -3.22490011086 -3.22490011086 Force two-norm initial, final = 0.0248751 5.32942e-08 Force max component initial, final = 0.0236495 4.86685e-08 Final line search alpha, max atom move = 1 4.86685e-08 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8148 | 5.8148 | 5.8148 | 0.0 | 89.18 Neigh | 0.01951 | 0.01951 | 0.01951 | 0.0 | 0.30 Comm | 0.25048 | 0.25048 | 0.25048 | 0.0 | 3.84 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.03415 | 0.03415 | 0.03415 | 0.0 | 0.52 Other | | 0.4015 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325113 -3.226665 -3.226665 -5.5520858 2.5377305 -2.4118807 -16.782107 -3.226665 0 325200 -3.2267935 -3.2267935 -0.29350251 -0.29999642 0.095754298 -0.6762654 -3.2267935 0 325300 -3.2268015 -3.2268015 -0.16052022 -0.059475211 -0.44601337 0.023927924 -3.2268015 0 325400 -3.2268023 -3.2268023 -0.020112115 -0.042319343 -0.035090079 0.017073076 -3.2268023 0 325500 -3.2268024 -3.2268024 -0.050652364 -0.044376211 -0.035597582 -0.0719833 -3.2268024 0 325600 -3.2268024 -3.2268024 -0.0019942074 -0.0013687598 -0.0021265007 -0.0024873618 -3.2268024 0 325630 -3.2268024 -3.2268024 0.00010959638 -0.0003655496 -0.0001438135 0.00083815224 -3.2268024 0 Loop time of 5.90839 on 1 procs for 517 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22666503592 -3.2268024486 -3.2268024486 Force two-norm initial, final = 0.0255397 1.46254e-06 Force max component initial, final = 0.0241944 1.20842e-06 Final line search alpha, max atom move = 1 1.20842e-06 Iterations, force evaluations = 517 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2255 | 5.2255 | 5.2255 | 0.0 | 88.44 Neigh | 0.022264 | 0.022264 | 0.022264 | 0.0 | 0.38 Comm | 0.19057 | 0.19057 | 0.19057 | 0.0 | 3.23 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.017561 | 0.017561 | 0.017561 | 0.0 | 0.30 Other | | 0.4523 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 325630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325630 -3.228473 -3.228473 -5.1393774 2.6489102 -2.5246083 -15.542434 -3.228473 0 325700 -3.228587 -3.228587 0.31109026 0.16858666 0.28784245 0.47684168 -3.228587 0 325800 -3.2285909 -3.2285909 0.10322374 0.21878101 0.014992721 0.075897487 -3.2285909 0 325900 -3.228591 -3.228591 -0.016090334 -0.013084076 -0.022818621 -0.012368304 -3.228591 0 326000 -3.228591 -3.228591 -1.5303202e-05 3.0216693e-05 7.5521945e-05 -0.00015164824 -3.228591 0 326100 -3.228591 -3.228591 -7.7687387e-06 3.1550757e-05 7.0023561e-05 -0.00012488053 -3.228591 0 326160 -3.228591 -3.228591 -5.0810723e-06 2.6884829e-05 5.7206024e-05 -9.933407e-05 -3.228591 0 Loop time of 5.85784 on 1 procs for 530 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 = -3.22847303646 -3.22859099167 -3.22859099167 Force two-norm initial, final = 0.0237866 3.46849e-07 Force max component initial, final = 0.0223989 1.43165e-07 Final line search alpha, max atom move = 0.5 7.15824e-08 Iterations, force evaluations = 530 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.306 | 5.306 | 5.306 | 0.0 | 90.58 Neigh | 0.037272 | 0.037272 | 0.037272 | 0.0 | 0.64 Comm | 0.13845 | 0.13845 | 0.13845 | 0.0 | 2.36 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.017515 | 0.017515 | 0.017515 | 0.0 | 0.30 Other | | 0.3584 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 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 : 326160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326160 -3.2299151 -3.2299151 -3.9670412 2.5855301 -2.4133608 -12.073293 -3.2299151 0 326200 -3.2299777 -3.2299777 0.11920745 1.3502023 -0.096146954 -0.89643295 -3.2299777 0 326300 -3.2299846 -3.2299846 -0.3989778 -0.42004159 -0.50781331 -0.26907848 -3.2299846 0 326400 -3.2299857 -3.2299857 -0.014921153 -0.08635943 0.076504802 -0.034908831 -3.2299857 0 326500 -3.2299858 -3.2299858 0.028004618 0.080921983 -0.024473941 0.027565814 -3.2299858 0 326600 -3.2299858 -3.2299858 0.0011331086 -0.0020389617 0.0024425687 0.0029957189 -3.2299858 0 326700 -3.2299858 -3.2299858 0.00036433919 -5.8894585e-06 0.00073403583 0.00036487119 -3.2299858 0 326800 -3.2299858 -3.2299858 1.9856486e-06 -3.5909634e-06 1.0563866e-05 -1.0159568e-06 -3.2299858 0 326865 -3.2299858 -3.2299858 -5.9001479e-07 -9.3427723e-07 -6.068335e-07 -2.2893365e-07 -3.2299858 0 Loop time of 8.01429 on 1 procs for 705 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 = -3.22991507872 -3.22998583665 -3.22998583665 Force two-norm initial, final = 0.0187313 1.77128e-09 Force max component initial, final = 0.0173937 1.34545e-09 Final line search alpha, max atom move = 0.5 6.72723e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1878 | 7.1878 | 7.1878 | 0.0 | 89.69 Neigh | 0.037354 | 0.037354 | 0.037354 | 0.0 | 0.47 Comm | 0.15132 | 0.15132 | 0.15132 | 0.0 | 1.89 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0016789 | 0.0016789 | 0.0016789 | 0.0 | 0.02 Other | | 0.6359 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 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 : 326865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326865 -3.2306639 -3.2306639 -1.9653299 2.2377045 -2.0254451 -6.108249 -3.2306639 0 326900 -3.2306811 -3.2306811 -0.13789095 -0.16512124 -0.094551958 -0.15399966 -3.2306811 0 327000 -3.2306819 -3.2306819 -0.0033742637 0.0034340712 -0.0076590172 -0.0058978451 -3.2306819 0 327100 -3.2306819 -3.2306819 -0.0049653248 -0.0038937193 -0.0072119937 -0.0037902614 -3.2306819 0 327200 -3.2306819 -3.2306819 -0.00026250182 -0.00023196665 -0.0010373169 0.00048177805 -3.2306819 0 327221 -3.2306819 -3.2306819 -4.9567815e-06 -6.6208662e-06 -2.1681988e-06 -6.0812794e-06 -3.2306819 0 Loop time of 4.08599 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 = -3.23066392457 -3.2306819072 -3.2306819072 Force two-norm initial, final = 0.0101057 2.16881e-07 Force max component initial, final = 0.00879788 4.27456e-08 Final line search alpha, max atom move = 0.5 2.13728e-08 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7951 | 3.7951 | 3.7951 | 0.0 | 92.88 Neigh | 0.019814 | 0.019814 | 0.019814 | 0.0 | 0.48 Comm | 0.068118 | 0.068118 | 0.068118 | 0.0 | 1.67 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.02 Other | | 0.2019 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327221 -3.230465 -3.230465 0.7181209 1.6086754 -1.3505873 1.8962746 -3.230465 0 327300 -3.2304667 -3.2304667 0.031413885 0.039344069 0.0085301166 0.046367468 -3.2304667 0 327400 -3.2304667 -3.2304667 0.0043643139 0.0093155665 -0.001965607 0.0057429823 -3.2304667 0 327500 -3.2304667 -3.2304667 -0.0016323828 0.00069455353 -0.00060461883 -0.0049870832 -3.2304667 0 327600 -3.2304667 -3.2304667 -0.00089923135 -0.0017034052 -0.0041262494 0.0031319606 -3.2304667 0 327619 -3.2304667 -3.2304667 -0.00056907534 -0.00068023265 -0.00063236892 -0.00039462445 -3.2304667 0 Loop time of 4.55098 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 = -3.23046499018 -3.23046669416 -3.23046669416 Force two-norm initial, final = 0.00414309 1.52731e-06 Force max component initial, final = 0.00273094 9.7964e-07 Final line search alpha, max atom move = 1 9.7964e-07 Iterations, force evaluations = 398 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0876 | 4.0876 | 4.0876 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10299 | 0.10299 | 0.10299 | 0.0 | 2.26 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.02 Other | | 0.3592 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327619 -3.2292871 -3.2292871 3.5610779 0.748342 -0.535792 10.470684 -3.2292871 0 327700 -3.2293335 -3.2293335 -0.34507818 -0.51764701 -0.22603861 -0.29154893 -3.2293335 0 327800 -3.2293347 -3.2293347 -0.039815812 0.013932269 -0.094212932 -0.039166773 -3.2293347 0 327900 -3.2293349 -3.2293349 -0.031733627 -0.040837703 -0.018765696 -0.035597481 -3.2293349 0 328000 -3.2293349 -3.2293349 0.004901123 0.015446369 -0.0064803656 0.0057373659 -3.2293349 0 328100 -3.2293349 -3.2293349 0.0012498545 0.00028711925 0.0024598832 0.001002561 -3.2293349 0 328200 -3.2293349 -3.2293349 0.00027551041 -4.781298e-05 0.00045608813 0.0004182561 -3.2293349 0 328239 -3.2293349 -3.2293349 -4.9702942e-05 -7.5057604e-05 1.6034717e-05 -9.0085938e-05 -3.2293349 0 Loop time of 7.10297 on 1 procs for 620 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 = -3.22928706298 -3.22933488566 -3.22933488566 Force two-norm initial, final = 0.0156953 2.21905e-07 Force max component initial, final = 0.0150801 1.29737e-07 Final line search alpha, max atom move = 1 1.29737e-07 Iterations, force evaluations = 620 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3448 | 6.3448 | 6.3448 | 0.0 | 89.33 Neigh | 0.05351 | 0.05351 | 0.05351 | 0.0 | 0.75 Comm | 0.14779 | 0.14779 | 0.14779 | 0.0 | 2.08 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.01799 | 0.01799 | 0.01799 | 0.0 | 0.25 Other | | 0.5386 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328239 -3.2273625 -3.2273625 5.9502608 -0.16706018 0.23314948 17.784693 -3.2273625 0 328300 -3.2274922 -3.2274922 0.0022793282 0.035139707 0.056768775 -0.085070497 -3.2274922 0 328400 -3.2274952 -3.2274952 0.015599324 0.014177382 -0.010141372 0.042761963 -3.2274952 0 328500 -3.2274952 -3.2274952 -0.0041942824 -0.0021333281 -0.02466778 0.014218261 -3.2274952 0 328593 -3.2274952 -3.2274952 -4.7682524e-05 -5.7326275e-05 0.00019149257 -0.00027721387 -3.2274952 0 Loop time of 4.05756 on 1 procs for 354 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 = -3.22736248903 -3.22749522399 -3.22749522399 Force two-norm initial, final = 0.0265597 5.57287e-07 Force max component initial, final = 0.0256189 3.99297e-07 Final line search alpha, max atom move = 0.5 1.99649e-07 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5823 | 3.5823 | 3.5823 | 0.0 | 88.29 Neigh | 0.037369 | 0.037369 | 0.037369 | 0.0 | 0.92 Comm | 0.1533 | 0.1533 | 0.1533 | 0.0 | 3.78 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.02 Other | | 0.2835 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24957 ave 24957 max 24957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24957 Ave neighs/atom = 215.147 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328593 -3.2250537 -3.2250537 7.4671385 -0.93298439 0.79517848 22.539221 -3.2250537 0 328600 -3.2251929 -3.2251929 1.2092302 0.60437859 -0.078671369 3.1019833 -3.2251929 0 328700 -3.2252539 -3.2252539 -0.41285902 -0.51558631 -0.15591161 -0.56707914 -3.2252539 0 328800 -3.2252569 -3.2252569 -0.33326867 -0.012013839 -0.39162021 -0.59617197 -3.2252569 0 328900 -3.2252588 -3.2252588 -0.12949733 -0.16517385 -0.099520304 -0.12379784 -3.2252588 0 329000 -3.2252602 -3.2252602 -0.27731254 -0.46622849 -0.30125815 -0.064450987 -3.2252602 0 329100 -3.2252603 -3.2252603 0.013446982 0.039595222 -0.018397611 0.019143336 -3.2252603 0 329200 -3.2252603 -3.2252603 -0.001603763 0.00046988482 -0.0022876968 -0.002993477 -3.2252603 0 329300 -3.2252603 -3.2252603 -1.0399895e-05 -0.00016241377 -0.0004286307 0.00055984478 -3.2252603 0 329373 -3.2252603 -3.2252603 0.00027176642 0.00025615558 0.00010998646 0.00044915721 -3.2252603 0 Loop time of 8.89675 on 1 procs for 780 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 = -3.22505372235 -3.22526033618 -3.22526033618 Force two-norm initial, final = 0.0336871 8.4523e-07 Force max component initial, final = 0.0324785 6.47177e-07 Final line search alpha, max atom move = 1 6.47177e-07 Iterations, force evaluations = 780 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0105 | 8.0105 | 8.0105 | 0.0 | 90.04 Neigh | 0.054852 | 0.054852 | 0.054852 | 0.0 | 0.62 Comm | 0.16064 | 0.16064 | 0.16064 | 0.0 | 1.81 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0019054 | 0.0019054 | 0.0019054 | 0.0 | 0.02 Other | | 0.6685 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24968 ave 24968 max 24968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24968 Ave neighs/atom = 215.241 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329373 -3.2226828 -3.2226828 8.0375899 -1.4469472 1.1021932 24.457524 -3.2226828 0 329400 -3.2229058 -3.2229058 -7.1146908 -4.5646911 -11.279439 -5.4999426 -3.2229058 0 329500 -3.2229212 -3.2229212 -0.22779584 -0.080490547 -0.080633668 -0.5222633 -3.2229212 0 329600 -3.2229216 -3.2229216 0.13452011 0.16204079 0.072908326 0.16861122 -3.2229216 0 329700 -3.2229216 -3.2229216 -0.04332349 -0.052718637 -0.056462016 -0.020789817 -3.2229216 0 329800 -3.2229217 -3.2229217 0.0037361343 -0.0065358444 0.0031625019 0.014581745 -3.2229217 0 329900 -3.2229217 -3.2229217 -0.0024589747 -0.0035942914 0.0016267938 -0.0054094264 -3.2229217 0 330000 -3.2229217 -3.2229217 0.0025233082 0.0014315045 0.0031425871 0.0029958328 -3.2229217 0 330100 -3.2229217 -3.2229217 7.3203208e-05 6.7275382e-05 0.00015284711 -5.1287005e-07 -3.2229217 0 330121 -3.2229217 -3.2229217 0.00021157483 0.00020274026 8.7679012e-05 0.0003443052 -3.2229217 0 Loop time of 8.50641 on 1 procs for 748 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 = -3.22268275149 -3.2229216693 -3.2229216693 Force two-norm initial, final = 0.0365818 6.4957e-07 Force max component initial, final = 0.0352578 4.96319e-07 Final line search alpha, max atom move = 1 4.96319e-07 Iterations, force evaluations = 748 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6995 | 7.6995 | 7.6995 | 0.0 | 90.51 Neigh | 0.054835 | 0.054835 | 0.054835 | 0.0 | 0.64 Comm | 0.25575 | 0.25575 | 0.25575 | 0.0 | 3.01 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0017817 | 0.0017817 | 0.0017817 | 0.0 | 0.02 Other | | 0.4942 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 330121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330121 -3.2204574 -3.2204574 7.8651367 -1.6942453 1.1964299 24.093225 -3.2204574 0 330200 -3.2206854 -3.2206854 0.60879961 0.7212346 0.32590099 0.77926323 -3.2206854 0 330300 -3.2206877 -3.2206877 0.016370332 0.041130552 0.0092213155 -0.0012408711 -3.2206877 0 330400 -3.2206878 -3.2206878 -0.020278273 -0.035082292 -0.0032826306 -0.022469896 -3.2206878 0 330500 -3.2206878 -3.2206878 0.021472069 0.017191381 0.018895819 0.028329008 -3.2206878 0 330600 -3.2206878 -3.2206878 -0.011782706 -0.017873613 -0.0056534097 -0.011821094 -3.2206878 0 330700 -3.2206878 -3.2206878 0.0072672407 0.0024714288 0.0097341028 0.0095961905 -3.2206878 0 330800 -3.2206878 -3.2206878 -0.0013779296 -0.0012373802 -0.0014676138 -0.0014287948 -3.2206878 0 330825 -3.2206878 -3.2206878 -0.00013238657 -4.7346301e-05 -0.00024954946 -0.00010026395 -3.2206878 0 Loop time of 7.99751 on 1 procs for 704 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 = -3.22045735191 -3.22068781994 -3.22068781994 Force two-norm initial, final = 0.0360532 6.41776e-07 Force max component initial, final = 0.0347493 3.60074e-07 Final line search alpha, max atom move = 0.5 1.80037e-07 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1511 | 7.1511 | 7.1511 | 0.0 | 89.42 Neigh | 0.0031383 | 0.0031383 | 0.0031383 | 0.0 | 0.04 Comm | 0.23316 | 0.23316 | 0.23316 | 0.0 | 2.92 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0017283 | 0.0017283 | 0.0017283 | 0.0 | 0.02 Other | | 0.6081 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330825 -3.218485 -3.218485 7.2132552 -1.7145655 1.1476261 22.206705 -3.218485 0 330900 -3.2186767 -3.2186767 0.19231972 0.0605412 -0.10258892 0.61900687 -3.2186767 0 331000 -3.2186804 -3.2186804 0.29341459 0.74318255 0.056166992 0.080894235 -3.2186804 0 331100 -3.218681 -3.218681 0.030424209 0.0020981944 0.0074159018 0.081758532 -3.218681 0 331200 -3.218681 -3.218681 -0.0042319032 -0.0040392295 -0.007269637 -0.0013868431 -3.218681 0 331300 -3.218681 -3.218681 -3.333903e-05 0.00035170709 -2.3192054e-05 -0.00042853213 -3.218681 0 331339 -3.218681 -3.218681 0.00054727462 0.00060349031 0.0005723113 0.00046602224 -3.218681 0 Loop time of 5.8264 on 1 procs for 514 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21848498576 -3.21868102797 -3.21868102797 Force two-norm initial, final = 0.0332367 1.59709e-06 Force max component initial, final = 0.0320441 8.71306e-07 Final line search alpha, max atom move = 1 8.71306e-07 Iterations, force evaluations = 514 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2344 | 5.2344 | 5.2344 | 0.0 | 89.84 Neigh | 0.025908 | 0.025908 | 0.025908 | 0.0 | 0.44 Comm | 0.10928 | 0.10928 | 0.10928 | 0.0 | 1.88 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.02 Other | | 0.4553 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 331339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331339 -3.2168071 -3.2168071 6.2859126 -1.6032585 1.0207827 19.440214 -3.2168071 0 331400 -3.2169549 -3.2169549 -0.18024405 -0.37980598 0.23142295 -0.39234912 -3.2169549 0 331500 -3.2169585 -3.2169585 0.096260464 -0.030508232 0.26746524 0.051824389 -3.2169585 0 331600 -3.2169586 -3.2169586 0.030587536 0.031418244 0.027648244 0.032696119 -3.2169586 0 331700 -3.2169586 -3.2169586 -0.0042056894 0.0076512898 -0.0058715978 -0.01439676 -3.2169586 0 331800 -3.2169586 -3.2169586 0.0024781479 0.0006508418 0.0040856162 0.0026979857 -3.2169586 0 331900 -3.2169586 -3.2169586 -1.3898946e-05 4.0636684e-05 -5.0306553e-05 -3.2026967e-05 -3.2169586 0 332000 -3.2169586 -3.2169586 -3.6199251e-07 -1.1170239e-06 -2.5360481e-07 2.8465117e-07 -3.2169586 0 332044 -3.2169586 -3.2169586 5.8885752e-08 -2.1349353e-07 8.4812915e-08 3.0533787e-07 -3.2169586 0 Loop time of 7.98999 on 1 procs for 705 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 = -3.21680706254 -3.21695864998 -3.21695864998 Force two-norm initial, final = 0.0291003 6.02529e-10 Force max component initial, final = 0.0280652 4.40805e-10 Final line search alpha, max atom move = 0.5 2.20402e-10 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1795 | 7.1795 | 7.1795 | 0.0 | 89.86 Neigh | 0.037291 | 0.037291 | 0.037291 | 0.0 | 0.47 Comm | 0.28797 | 0.28797 | 0.28797 | 0.0 | 3.60 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.0016415 | 0.0016415 | 0.0016415 | 0.0 | 0.02 Other | | 0.4833 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332044 -3.2154321 -3.2154321 5.2414817 -1.3853029 0.84900317 16.260745 -3.2154321 0 332100 -3.2155344 -3.2155344 0.236269 0.47382451 0.063273014 0.17170947 -3.2155344 0 332200 -3.2155388 -3.2155388 -0.048842788 -0.2318731 0.21178957 -0.12644483 -3.2155388 0 332300 -3.2155394 -3.2155394 -0.025984787 0.002425464 -0.073847449 -0.0065323771 -3.2155394 0 332400 -3.2155395 -3.2155395 -0.0057402284 0.063531161 -0.11427604 0.033524194 -3.2155395 0 332500 -3.2155395 -3.2155395 -0.00060535148 0.0030222639 -0.0012976239 -0.0035406944 -3.2155395 0 332600 -3.2155395 -3.2155395 -0.00047438242 -0.0015801767 0.0021197726 -0.0019627432 -3.2155395 0 332700 -3.2155395 -3.2155395 -9.7533596e-05 -0.00027807249 1.7639015e-05 -3.2167311e-05 -3.2155395 0 332755 -3.2155395 -3.2155395 4.8906974e-08 -6.0230969e-07 4.2241025e-07 3.2662036e-07 -3.2155395 0 Loop time of 8.13412 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 = -3.21543211646 -3.21553954805 -3.21553954805 Force two-norm initial, final = 0.0243399 5.58989e-08 Force max component initial, final = 0.0234852 1.183e-08 Final line search alpha, max atom move = 0.5 5.91501e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4137 | 7.4137 | 7.4137 | 0.0 | 91.14 Neigh | 0.004822 | 0.004822 | 0.004822 | 0.0 | 0.06 Comm | 0.1208 | 0.1208 | 0.1208 | 0.0 | 1.49 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0017853 | 0.0017853 | 0.0017853 | 0.0 | 0.02 Other | | 0.5927 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332755 -3.214353 -3.214353 4.1610091 -1.129619 0.67697807 12.935668 -3.214353 0 332800 -3.2144205 -3.2144205 0.02666353 0.039864008 -0.21277817 0.25290475 -3.2144205 0 332900 -3.2144219 -3.2144219 -0.028768714 -0.14397212 0.048923413 0.0087425697 -3.2144219 0 333000 -3.214422 -3.214422 0.049032469 0.038321625 0.0099887295 0.098787053 -3.214422 0 333100 -3.214422 -3.214422 0.0099473679 0.003984384 0.022309575 0.0035481442 -3.214422 0 333200 -3.2144221 -3.2144221 0.001705098 -0.00010680471 -0.0010886647 0.0063107635 -3.2144221 0 333300 -3.2144221 -3.2144221 -0.00070561775 -0.0023132041 -0.0016888582 0.001885209 -3.2144221 0 333400 -3.2144221 -3.2144221 -0.0022230998 -0.0027017997 -0.0031442421 -0.00082325762 -3.2144221 0 333500 -3.2144221 -3.2144221 -0.00018504816 -0.0002955127 0.00015052039 -0.00041015217 -3.2144221 0 333592 -3.2144221 -3.2144221 -8.1648888e-06 -1.1689082e-05 -5.8994277e-06 -6.9061562e-06 -3.2144221 0 Loop time of 9.55252 on 1 procs for 837 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21435300676 -3.21442205355 -3.21442205355 Force two-norm initial, final = 0.0193628 3.34405e-08 Force max component initial, final = 0.0186897 1.68941e-08 Final line search alpha, max atom move = 1 1.68941e-08 Iterations, force evaluations = 837 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6084 | 8.6084 | 8.6084 | 0.0 | 90.12 Neigh | 0.021102 | 0.021102 | 0.021102 | 0.0 | 0.22 Comm | 0.20823 | 0.20823 | 0.20823 | 0.0 | 2.18 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.002218 | 0.002218 | 0.002218 | 0.0 | 0.02 Other | | 0.7122 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333592 -3.2135571 -3.2135571 3.0914717 -0.83924622 0.49995573 9.6137056 -3.2135571 0 333600 -3.2135829 -3.2135829 1.4325423 1.3411441 0.92591563 2.0305672 -3.2135829 0 333700 -3.2135955 -3.2135955 0.19830996 0.54432048 -0.17970972 0.2303191 -3.2135955 0 333800 -3.2135959 -3.2135959 -0.040424952 -0.012250735 -0.056283996 -0.052740126 -3.2135959 0 333900 -3.2135959 -3.2135959 0.010717456 0.024896649 0.0074561003 -0.00020038178 -3.2135959 0 334000 -3.2135959 -3.2135959 -0.0018402971 0.001118166 -0.0041753132 -0.0024637443 -3.2135959 0 334100 -3.2135959 -3.2135959 -0.0017096642 -0.0049087713 0.0018996248 -0.0021198459 -3.2135959 0 334200 -3.2135959 -3.2135959 -0.00035577962 0.00036351459 -0.0011216914 -0.00030916202 -3.2135959 0 334298 -3.2135959 -3.2135959 -1.1355821e-07 1.908222e-05 2.3338686e-05 -4.2761581e-05 -3.2135959 0 Loop time of 8.01719 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 = -3.21355710538 -3.21359589179 -3.21359589179 Force two-norm initial, final = 0.0143882 1.14223e-07 Force max component initial, final = 0.0138943 6.18019e-08 Final line search alpha, max atom move = 0.5 3.0901e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2726 | 7.2726 | 7.2726 | 0.0 | 90.71 Neigh | 0.019453 | 0.019453 | 0.019453 | 0.0 | 0.24 Comm | 0.22224 | 0.22224 | 0.22224 | 0.0 | 2.77 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0017262 | 0.0017262 | 0.0017262 | 0.0 | 0.02 Other | | 0.5009 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334298 -3.213032 -3.213032 2.0427278 -0.56060282 0.32860157 6.3601847 -3.213032 0 334300 -3.213033 -3.213033 0.22550274 0.80393372 0.6880354 -0.8154609 -3.213033 0 334400 -3.2130493 -3.2130493 0.0083081265 0.015528069 0.0097182006 -0.00032188977 -3.2130493 0 334500 -3.2130493 -3.2130493 0.0042022785 -0.00042261085 0.0084544878 0.0045749586 -3.2130493 0 334600 -3.2130493 -3.2130493 0.0013551215 0.0019356697 0.00021996638 0.0019097283 -3.2130493 0 334611 -3.2130493 -3.2130493 -0.00010994798 4.5544285e-05 -0.00022292638 -0.00015246183 -3.2130493 0 Loop time of 3.56821 on 1 procs for 313 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 = -3.21303202875 -3.21304932741 -3.21304932741 Force two-norm initial, final = 0.00951855 6.07784e-07 Force max component initial, final = 0.00919422 3.22307e-07 Final line search alpha, max atom move = 1 3.22307e-07 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2162 | 3.2162 | 3.2162 | 0.0 | 90.13 Neigh | 0.00156 | 0.00156 | 0.00156 | 0.0 | 0.04 Comm | 0.082242 | 0.082242 | 0.082242 | 0.0 | 2.30 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.02 Other | | 0.2673 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 334611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334611 -3.2127683 -3.2127683 1.0258238 -0.28206431 0.16014217 3.1993935 -3.2127683 0 334700 -3.2127728 -3.2127728 -0.0037360548 -0.0028556833 -0.003303782 -0.0050486991 -3.2127728 0 334800 -3.2127728 -3.2127728 -0.00033978235 -0.00033411502 -0.00027796479 -0.00040726724 -3.2127728 0 334801 -3.2127728 -3.2127728 9.9705682e-05 -0.00063738898 -0.00051176608 0.0014482721 -3.2127728 0 Loop time of 2.17096 on 1 procs for 190 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 = -3.21276833093 -3.21277278422 -3.21277278422 Force two-norm initial, final = 0.00478768 2.5014e-06 Force max component initial, final = 0.00462574 2.09394e-06 Final line search alpha, max atom move = 1 2.09394e-06 Iterations, force evaluations = 190 379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9955 | 1.9955 | 1.9955 | 0.0 | 91.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059648 | 0.059648 | 0.059648 | 0.0 | 2.75 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.02 Other | | 0.1152 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334801 -3.212761 -3.212761 0.044464272 -0.0068124141 0.0054635426 0.13474169 -3.212761 0 334900 -3.212761 -3.212761 0.0015477023 0.0040653075 -0.0011569208 0.0017347204 -3.212761 0 335000 -3.212761 -3.212761 0.0011512416 0.0018438721 0.00044884042 0.0011610122 -3.212761 0 335100 -3.212761 -3.212761 0.00029420082 0.00040609357 0.00017674532 0.00029976357 -3.212761 0 335154 -3.212761 -3.212761 1.0192091e-05 1.3032992e-05 7.7936217e-06 9.7496587e-06 -3.212761 0 Loop time of 3.99636 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 = -3.21276100333 -3.21276101161 -3.21276101161 Force two-norm initial, final = 0.000201169 3.23521e-08 Force max component initial, final = 0.000194828 1.88449e-08 Final line search alpha, max atom move = 0.5 9.42245e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6605 | 3.6605 | 3.6605 | 0.0 | 91.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067876 | 0.067876 | 0.067876 | 0.0 | 1.70 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.02 Other | | 0.267 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335154 -3.2130103 -3.2130103 -0.92024195 0.246737 -0.14407658 -2.8633863 -3.2130103 0 335200 -3.2130138 -3.2130138 -0.089148582 -0.073694752 -0.17442688 -0.019324112 -3.2130138 0 335300 -3.213014 -3.213014 -0.028457619 -0.012817518 -0.031927412 -0.040627927 -3.213014 0 335400 -3.213014 -3.213014 -0.004137339 -0.0050847752 -0.0016862527 -0.0056409891 -3.213014 0 335500 -3.213014 -3.213014 -0.00033751516 -0.00039559475 -0.00041273648 -0.00020421424 -3.213014 0 335510 -3.213014 -3.213014 -1.185346e-05 -2.1690506e-05 6.2257226e-06 -2.0095597e-05 -3.213014 0 Loop time of 3.99646 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 = -3.21301030529 -3.21301397713 -3.21301397713 Force two-norm initial, final = 0.00428307 4.72028e-07 Force max component initial, final = 0.00414028 9.17725e-08 Final line search alpha, max atom move = 0.5 4.58863e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5742 | 3.5742 | 3.5742 | 0.0 | 89.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11712 | 0.11712 | 0.11712 | 0.0 | 2.93 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.02 Other | | 0.3041 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335510 -3.213521 -3.213521 -1.8600603 0.49986071 -0.29845597 -5.7815856 -3.213521 0 335600 -3.2135358 -3.2135358 0.058135669 -0.038970776 0.035285307 0.17809248 -3.2135358 0 335700 -3.2135362 -3.2135362 -0.014899378 -0.052467832 -0.0071966676 0.014966365 -3.2135362 0 335800 -3.2135362 -3.2135362 -0.0079281427 -0.010992803 0.0097598915 -0.022551517 -3.2135362 0 335900 -3.2135362 -3.2135362 0.0076094845 0.0013858197 0.0060961144 0.015346519 -3.2135362 0 336000 -3.2135362 -3.2135362 0.00027628097 0.00048210498 0.00029550556 5.123238e-05 -3.2135362 0 336100 -3.2135362 -3.2135362 8.3191956e-07 3.654982e-07 1.6693226e-06 4.609379e-07 -3.2135362 0 336200 -3.2135362 -3.2135362 1.0304789e-08 1.6717149e-08 -1.9673938e-08 3.3871154e-08 -3.2135362 0 336300 -3.2135362 -3.2135362 3.8622432e-09 8.3894812e-09 9.2578752e-09 -6.0606268e-09 -3.2135362 0 336317 -3.2135362 -3.2135362 6.3319671e-10 6.1773125e-10 1.3319683e-09 -5.0109434e-11 -3.2135362 0 Loop time of 9.11106 on 1 procs for 807 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 = -3.21352098082 -3.21353624617 -3.21353624617 Force two-norm initial, final = 0.0086504 2.54239e-12 Force max component initial, final = 0.0083592 1.92554e-12 Final line search alpha, max atom move = 1 1.92554e-12 Iterations, force evaluations = 807 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4284 | 8.4284 | 8.4284 | 0.0 | 92.51 Neigh | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.02 Comm | 0.20968 | 0.20968 | 0.20968 | 0.0 | 2.30 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.002929 | 0.002929 | 0.002929 | 0.0 | 0.03 Other | | 0.4681 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336317 -3.2143023 -3.2143023 -2.7914457 0.72021767 -0.4445879 -8.6499669 -3.2143023 0 336400 -3.2143361 -3.2143361 0.41695537 0.70712774 0.30112809 0.24261027 -3.2143361 0 336500 -3.2143369 -3.2143369 0.040847942 -0.007060783 0.043508514 0.086096096 -3.2143369 0 336600 -3.214337 -3.214337 -9.9781089e-05 0.071984531 -0.066739749 -0.0055441251 -3.214337 0 336700 -3.214337 -3.214337 -0.018580899 -0.012655191 -0.066058751 0.022971245 -3.214337 0 336800 -3.214337 -3.214337 2.3695457e-05 3.1567761e-05 0.00047675579 -0.00043723718 -3.214337 0 336836 -3.214337 -3.214337 -5.9204206e-05 -5.4242794e-05 -0.00016529822 4.1928393e-05 -3.214337 0 Loop time of 5.86153 on 1 procs for 519 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21430230254 -3.21433703656 -3.21433703656 Force two-norm initial, final = 0.0129396 3.59147e-07 Force max component initial, final = 0.0125045 2.38909e-07 Final line search alpha, max atom move = 1 2.38909e-07 Iterations, force evaluations = 519 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2298 | 5.2298 | 5.2298 | 0.0 | 89.22 Neigh | 0.017971 | 0.017971 | 0.017971 | 0.0 | 0.31 Comm | 0.16206 | 0.16206 | 0.16206 | 0.0 | 2.76 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.02 Other | | 0.4502 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336836 -3.2153666 -3.2153666 -3.698792 0.94197594 -0.58829223 -11.45006 -3.2153666 0 336900 -3.2154267 -3.2154267 0.14201504 0.11717111 -0.090516955 0.39939096 -3.2154267 0 337000 -3.2154283 -3.2154283 0.03894199 0.012441338 0.076346759 0.028037873 -3.2154283 0 337100 -3.2154283 -3.2154283 -0.016660013 -0.027349935 -0.029007459 0.0063773543 -3.2154283 0 337200 -3.2154284 -3.2154284 -0.0034497583 -0.0037184567 -0.00051917792 -0.0061116404 -3.2154284 0 337300 -3.2154284 -3.2154284 0.00073090823 -0.0003056076 0.00047653931 0.002021793 -3.2154284 0 337400 -3.2154284 -3.2154284 -0.00010390571 0.00032080616 0.00067292795 -0.0013054512 -3.2154284 0 337500 -3.2154284 -3.2154284 -0.00014668515 -0.00039338719 -0.00067210716 0.00062543891 -3.2154284 0 337600 -3.2154284 -3.2154284 1.3150784e-05 4.0710541e-05 -1.3787257e-05 1.2529069e-05 -3.2154284 0 337700 -3.2154284 -3.2154284 9.1442057e-06 -1.6908746e-06 1.8545154e-05 1.0578338e-05 -3.2154284 0 337748 -3.2154284 -3.2154284 1.8264914e-06 4.4144164e-06 1.5617475e-05 -1.4552417e-05 -3.2154284 0 Loop time of 10.3187 on 1 procs for 912 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2153665558 -3.21542835132 -3.21542835132 Force two-norm initial, final = 0.0171286 3.59128e-08 Force max component initial, final = 0.0165487 2.25657e-08 Final line search alpha, max atom move = 1 2.25657e-08 Iterations, force evaluations = 912 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3042 | 9.3042 | 9.3042 | 0.0 | 90.17 Neigh | 0.017864 | 0.017864 | 0.017864 | 0.0 | 0.17 Comm | 0.26929 | 0.26929 | 0.26929 | 0.0 | 2.61 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.018665 | 0.018665 | 0.018665 | 0.0 | 0.18 Other | | 0.7083 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337748 -3.2167247 -3.2167247 -4.5857686 1.1185455 -0.73025144 -14.1456 -3.2167247 0 337800 -3.2168185 -3.2168185 -0.17078891 -0.093080916 -0.56955975 0.15027394 -3.2168185 0 337900 -3.2168204 -3.2168204 0.0035400575 -0.0097436461 0.0052379227 0.015125896 -3.2168204 0 338000 -3.2168204 -3.2168204 0.0023686569 -0.0056330214 0.0027697422 0.0099692497 -3.2168204 0 338064 -3.2168204 -3.2168204 -0.00017353698 -0.00046869371 0.00040966037 -0.00046157759 -3.2168204 0 Loop time of 3.57337 on 1 procs for 316 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 = -3.21672471637 -3.21682041927 -3.21682041927 Force two-norm initial, final = 0.021159 1.55909e-06 Force max component initial, final = 0.0204384 6.76929e-07 Final line search alpha, max atom move = 1 6.76929e-07 Iterations, force evaluations = 316 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2497 | 3.2497 | 3.2497 | 0.0 | 90.94 Neigh | 0.017912 | 0.017912 | 0.017912 | 0.0 | 0.50 Comm | 0.074203 | 0.074203 | 0.074203 | 0.0 | 2.08 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.02 Other | | 0.2306 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338064 -3.2183819 -3.2183819 -5.4156879 1.2646219 -0.86382682 -16.647859 -3.2183819 0 338100 -3.2185061 -3.2185061 -0.17571923 -0.12348824 -2.2451016 1.8414321 -3.2185061 0 338200 -3.2185159 -3.2185159 0.28771918 0.01845889 0.57823101 0.26646765 -3.2185159 0 338300 -3.2185162 -3.2185162 -0.0091158753 0.067341885 -0.031020473 -0.063669037 -3.2185162 0 338400 -3.2185162 -3.2185162 -0.0021088163 0.00044375302 -0.007283958 0.00051375619 -3.2185162 0 338500 -3.2185162 -3.2185162 0.00065599989 0.00051777549 0.00084094197 0.00060928221 -3.2185162 0 338600 -3.2185162 -3.2185162 0.00037691978 8.8838049e-05 0.00064874557 0.00039317571 -3.2185162 0 338700 -3.2185162 -3.2185162 1.8136941e-05 9.7903545e-05 -7.6896374e-05 3.3403652e-05 -3.2185162 0 338739 -3.2185162 -3.2185162 -8.3773082e-07 -4.0650748e-06 3.1513562e-06 -1.5994739e-06 -3.2185162 0 Loop time of 2.87595 on 1 procs for 675 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 = -3.21838193722 -3.21851619043 -3.21851619043 Force two-norm initial, final = 0.0249012 9.01721e-09 Force max component initial, final = 0.0240451 5.86856e-09 Final line search alpha, max atom move = 1 5.86856e-09 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5676 | 2.5676 | 2.5676 | 0.0 | 89.28 Neigh | 0.001575 | 0.001575 | 0.001575 | 0.0 | 0.05 Comm | 0.10444 | 0.10444 | 0.10444 | 0.0 | 3.63 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.05 Other | | 0.2006 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338739 -3.220326 -3.220326 -6.1368842 1.340437 -0.96121194 -18.789878 -3.220326 0 338800 -3.220486 -3.220486 0.8902513 1.5598977 1.7813056 -0.67044939 -3.220486 0 338900 -3.2204963 -3.2204963 0.36162661 0.38567073 -0.15545041 0.85465951 -3.2204963 0 339000 -3.2204981 -3.2204981 0.14007946 0.19620672 0.093335019 0.13069665 -3.2204981 0 339100 -3.2204991 -3.2204991 0.02938174 0.063438001 -0.072204616 0.096911836 -3.2204991 0 339200 -3.2204992 -3.2204992 -0.00099850649 -0.0023788566 -0.0058207008 0.0052040379 -3.2204992 0 339300 -3.2204992 -3.2204992 -0.0030230319 -0.0098537651 -0.0013469757 0.0021316451 -3.2204992 0 339400 -3.2204992 -3.2204992 -0.0017988224 -0.0038501894 -0.0010933382 -0.00045293964 -3.2204992 0 339455 -3.2204992 -3.2204992 9.7985032e-06 9.6505224e-06 1.9056487e-05 6.8850023e-07 -3.2204992 0 Loop time of 1.51796 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.22032604071 -3.22049915425 -3.22049915425 Force two-norm initial, final = 0.0281021 1.33148e-07 Force max component initial, final = 0.0271275 2.95405e-08 Final line search alpha, max atom move = 0.5 1.47702e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3678 | 1.3678 | 1.3678 | 0.0 | 90.11 Neigh | 0.0047011 | 0.0047011 | 0.0047011 | 0.0 | 0.31 Comm | 0.036916 | 0.036916 | 0.036916 | 0.0 | 2.43 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.02 Modify | 0.0014155 | 0.0014155 | 0.0014155 | 0.0 | 0.09 Other | | 0.1068 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 339455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339455 -3.222512 -3.222512 -6.6613095 1.3147399 -0.99990515 -20.298763 -3.222512 0 339500 -3.2227076 -3.2227076 0.012739069 0.078139084 0.11066901 -0.15059088 -3.2227076 0 339600 -3.2227157 -3.2227157 0.15217039 0.1811349 0.09590436 0.17947192 -3.2227157 0 339700 -3.2227157 -3.2227157 0.0012000515 -0.013238745 -0.0048429253 0.021681825 -3.2227157 0 339800 -3.2227157 -3.2227157 -0.0028009579 -0.0036803096 -0.0024457197 -0.0022768445 -3.2227157 0 339900 -3.2227157 -3.2227157 0.00051525539 0.00023187407 0.0006942128 0.0006196793 -3.2227157 0 339914 -3.2227157 -3.2227157 0.00051045897 0.00027988065 0.00078636631 0.00046512994 -3.2227157 0 Loop time of 0.964494 on 1 procs for 459 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 = -3.22251201768 -3.22271573846 -3.22271573846 Force two-norm initial, final = 0.0303527 1.38579e-06 Force max component initial, final = 0.0292922 1.13429e-06 Final line search alpha, max atom move = 1 1.13429e-06 Iterations, force evaluations = 459 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86736 | 0.86736 | 0.86736 | 0.0 | 89.93 Neigh | 0.0046206 | 0.0046206 | 0.0046206 | 0.0 | 0.48 Comm | 0.023628 | 0.023628 | 0.023628 | 0.0 | 2.45 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.09 Other | | 0.06779 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 339914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339914 -3.2248367 -3.2248367 -6.8470699 1.1416239 -0.93535719 -20.747476 -3.2248367 0 340000 -3.2250395 -3.2250395 0.31904711 1.2286115 0.72862427 -1.0000944 -3.2250395 0 340100 -3.2250492 -3.2250492 0.19059855 0.70846702 -0.17445814 0.037786775 -3.2250492 0 340200 -3.2250505 -3.2250505 -0.1113946 0.012207039 -0.14560565 -0.20078518 -3.2250505 0 340300 -3.2250506 -3.2250506 0.039161184 0.022879256 -0.022843038 0.11744733 -3.2250506 0 340400 -3.2250507 -3.2250507 0.0015397613 0.00057394301 -0.0055508379 0.0095961788 -3.2250507 0 340500 -3.2250507 -3.2250507 -0.0001145369 -0.0001575161 -0.000319192 0.0001330974 -3.2250507 0 340600 -3.2250507 -3.2250507 -5.7357932e-05 -6.7979655e-05 -8.805461e-05 -1.6039531e-05 -3.2250507 0 340700 -3.2250507 -3.2250507 0.00014794045 0.0001481229 0.00015844147 0.00013725696 -3.2250507 0 340800 -3.2250507 -3.2250507 1.1391443e-05 7.785339e-06 -1.2502834e-05 3.8891824e-05 -3.2250507 0 340900 -3.2250507 -3.2250507 -3.6816677e-07 -2.1382513e-07 -4.8176041e-07 -4.0891476e-07 -3.2250507 0 340971 -3.2250507 -3.2250507 -3.7848342e-10 -6.9251208e-09 2.641119e-09 3.1485515e-09 -3.2250507 0 Loop time of 2.54579 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 = -3.22483672789 -3.22505068313 -3.22505068313 Force two-norm initial, final = 0.0310128 4.13543e-10 Force max component initial, final = 0.0299251 9.2073e-11 Final line search alpha, max atom move = 0.5 4.60365e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3018 | 2.3018 | 2.3018 | 0.0 | 90.42 Neigh | 0.0054469 | 0.0054469 | 0.0054469 | 0.0 | 0.21 Comm | 0.0623 | 0.0623 | 0.0623 | 0.0 | 2.45 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.02 Modify | 0.0021005 | 0.0021005 | 0.0021005 | 0.0 | 0.08 Other | | 0.1737 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 340971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340971 -3.2271135 -3.2271135 -6.4973141 0.77258285 -0.70929038 -19.555235 -3.2271135 0 341000 -3.2272786 -3.2272786 0.23856217 -1.0056483 1.5617378 0.15959707 -3.2272786 0 341100 -3.2272996 -3.2272996 0.011101586 -0.90915327 0.25783711 0.68462092 -3.2272996 0 341200 -3.2273034 -3.2273034 0.013041369 0.034454242 -0.18138367 0.18605353 -3.2273034 0 341300 -3.2273036 -3.2273036 -0.019742889 0.067134813 -0.053591814 -0.072771666 -3.2273036 0 341400 -3.2273037 -3.2273037 -0.010950653 -0.022122859 -0.031694429 0.020965328 -3.2273037 0 341500 -3.2273037 -3.2273037 -0.012016462 -0.0030307548 -0.0039991104 -0.029019521 -3.2273037 0 341600 -3.2273037 -3.2273037 0.024578327 0.025534149 0.026237689 0.021963143 -3.2273037 0 341700 -3.2273037 -3.2273037 -0.0011937698 0.00043069546 -0.0035586213 -0.00045338357 -3.2273037 0 341791 -3.2273037 -3.2273037 7.107632e-05 0.0001317854 -6.2051028e-05 0.00014349459 -3.2273037 0 Loop time of 2.33627 on 1 procs for 820 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 = -3.22711354924 -3.22730369554 -3.22730369554 Force two-norm initial, final = 0.0292157 3.0919e-07 Force max component initial, final = 0.0281919 2.06885e-07 Final line search alpha, max atom move = 1 2.06885e-07 Iterations, force evaluations = 820 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.122 | 2.122 | 2.122 | 0.0 | 90.83 Neigh | 0.0060925 | 0.0060925 | 0.0060925 | 0.0 | 0.26 Comm | 0.050627 | 0.050627 | 0.050627 | 0.0 | 2.17 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.07 Other | | 0.1556 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 341791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341791 -3.2290602 -3.2290602 -5.4324465 0.16762779 -0.26898414 -16.195983 -3.2290602 0 341800 -3.229163 -3.229163 -0.99285661 -2.3153394 -0.0058744612 -0.65735596 -3.229163 0 341900 -3.2291891 -3.2291891 0.10085228 -0.05646015 0.028202705 0.33081427 -3.2291891 0 342000 -3.2291892 -3.2291892 0.0027921192 -0.015764163 0.012801193 0.011339328 -3.2291892 0 342100 -3.2291892 -3.2291892 0.00016001225 -6.2775814e-05 0.00016709761 0.00037571496 -3.2291892 0 342147 -3.2291892 -3.2291892 3.8336309e-06 -3.2993389e-05 -1.934836e-05 6.3842641e-05 -3.2291892 0 Loop time of 1.02615 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 = -3.22906018555 -3.22918919073 -3.22918919073 Force two-norm initial, final = 0.02418 1.84914e-07 Force max component initial, final = 0.0233389 9.2006e-08 Final line search alpha, max atom move = 0.5 4.6003e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90088 | 0.90088 | 0.90088 | 0.0 | 87.79 Neigh | 0.011909 | 0.011909 | 0.011909 | 0.0 | 1.16 Comm | 0.026627 | 0.026627 | 0.026627 | 0.0 | 2.59 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.07 Other | | 0.08587 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24980 ave 24980 max 24980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24980 Ave neighs/atom = 215.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342147 -3.2303406 -3.2303406 -3.5257401 -0.63369419 0.41560132 -10.359128 -3.2303406 0 342200 -3.2303893 -3.2303893 0.40765628 0.46273927 0.48713739 0.27309218 -3.2303893 0 342300 -3.230392 -3.230392 -0.10654676 -0.029048406 -0.14879551 -0.14179636 -3.230392 0 342400 -3.2303922 -3.2303922 0.011111138 0.048739129 -0.04036667 0.024960954 -3.2303922 0 342500 -3.2303922 -3.2303922 0.00031929289 -0.010947828 -0.0060562982 0.017962005 -3.2303922 0 342600 -3.2303922 -3.2303922 -0.005782799 -0.0045162389 -0.0065315388 -0.0063006194 -3.2303922 0 342700 -3.2303922 -3.2303922 -0.00010396926 -3.5295197e-05 -9.1486523e-05 -0.00018512607 -3.2303922 0 342771 -3.2303922 -3.2303922 1.527196e-06 6.1145644e-06 3.2361109e-05 -3.3894086e-05 -3.2303922 0 Loop time of 2.5828 on 1 procs for 624 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23034060806 -3.23039222947 -3.23039222947 Force two-norm initial, final = 0.0155094 6.82574e-08 Force max component initial, final = 0.0149227 4.88283e-08 Final line search alpha, max atom move = 1 4.88283e-08 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3147 | 2.3147 | 2.3147 | 0.0 | 89.62 Neigh | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.06 Comm | 0.062055 | 0.062055 | 0.062055 | 0.0 | 2.40 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.05 Other | | 0.2029 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342771 -3.2306868 -3.2306868 -0.95453216 -1.5257279 1.2539514 -2.59182 -3.2306868 0 342800 -3.2306897 -3.2306897 -0.15586728 -0.019921974 0.011752354 -0.45943221 -3.2306897 0 342900 -3.2306899 -3.2306899 -0.054773899 -0.0047387878 -0.11574826 -0.043834646 -3.2306899 0 343000 -3.23069 -3.23069 -0.012446179 -0.028293763 -0.0026328108 -0.0064119623 -3.23069 0 343100 -3.23069 -3.23069 -0.0073047817 -0.0055192886 -0.0063873946 -0.010007662 -3.23069 0 343200 -3.23069 -3.23069 0.00021905216 0.00013959516 0.00017449851 0.00034306279 -3.23069 0 343300 -3.23069 -3.23069 0.0003929028 0.00080723723 0.00028900846 8.2462712e-05 -3.23069 0 343400 -3.23069 -3.23069 2.3951047e-05 -5.5032177e-06 -2.2430697e-05 9.9787054e-05 -3.23069 0 343476 -3.23069 -3.23069 1.5072594e-07 8.8273867e-07 4.4241676e-08 -4.7480253e-07 -3.23069 0 Loop time of 3.66599 on 1 procs for 705 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23068680016 -3.23068999552 -3.23068999552 Force two-norm initial, final = 0.00480465 1.96791e-09 Force max component initial, final = 0.00373283 1.27133e-09 Final line search alpha, max atom move = 0.5 6.35666e-10 Iterations, force evaluations = 705 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3019 | 3.3019 | 3.3019 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14284 | 0.14284 | 0.14284 | 0.0 | 3.90 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 0.04 Other | | 0.2195 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343476 -3.2300527 -3.2300527 1.8215481 -2.3197576 2.0766919 5.70771 -3.2300527 0 343500 -3.2300663 -3.2300663 -0.23424013 -0.1758587 -0.083562572 -0.44329911 -3.2300663 0 343600 -3.2300673 -3.2300673 0.081034158 -0.037998253 -0.0012657647 0.28236649 -3.2300673 0 343700 -3.2300675 -3.2300675 -0.015423119 -0.033369423 0.049104896 -0.06200483 -3.2300675 0 343800 -3.2300675 -3.2300675 0.00555446 -0.017122202 0.018254387 0.015531195 -3.2300675 0 343900 -3.2300675 -3.2300675 0.0065676049 0.0051516598 0.01156626 0.0029848948 -3.2300675 0 344000 -3.2300675 -3.2300675 1.6903647e-05 2.3620634e-06 1.1323446e-07 4.8235643e-05 -3.2300675 0 344100 -3.2300675 -3.2300675 -6.6211701e-07 -1.2220989e-06 -1.1000843e-06 3.3583219e-07 -3.2300675 0 344183 -3.2300675 -3.2300675 -3.4215591e-09 -4.5276629e-08 2.5332389e-08 9.6795632e-09 -3.2300675 0 Loop time of 7.95813 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 = -3.230052662 -3.2300675185 -3.2300675185 Force two-norm initial, final = 0.00963148 8.23783e-10 Force max component initial, final = 0.00822001 2.08616e-10 Final line search alpha, max atom move = 0.5 1.04308e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1752 | 7.1752 | 7.1752 | 0.0 | 90.16 Neigh | 0.018154 | 0.018154 | 0.018154 | 0.0 | 0.23 Comm | 0.13705 | 0.13705 | 0.13705 | 0.0 | 1.72 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.018046 | 0.018046 | 0.018046 | 0.0 | 0.23 Other | | 0.6094 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344183 -3.2286529 -3.2286529 4.1741541 -2.8641954 2.6677271 12.71893 -3.2286529 0 344200 -3.2287145 -3.2287145 -0.3313451 -0.70282087 -1.0805066 0.78929213 -3.2287145 0 344300 -3.2287227 -3.2287227 -0.16965103 -0.25993625 -0.27735623 0.028339397 -3.2287227 0 344400 -3.2287229 -3.2287229 -0.061226105 -0.084596833 -0.078202812 -0.020878671 -3.2287229 0 344500 -3.2287229 -3.2287229 -0.038855145 -0.048153052 -0.041410861 -0.027001521 -3.2287229 0 344600 -3.2287229 -3.2287229 0.0068678531 -0.0012969718 0.012388242 0.0095122886 -3.2287229 0 344700 -3.2287229 -3.2287229 0.0014180949 0.0042080915 -1.9644654e-05 6.5837991e-05 -3.2287229 0 344722 -3.2287229 -3.2287229 0.00042680033 0.00038596938 0.00065119624 0.00024323536 -3.2287229 0 Loop time of 6.10668 on 1 procs for 539 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 = -3.22865293248 -3.22872287604 -3.22872287604 Force two-norm initial, final = 0.0198116 1.78463e-06 Force max component initial, final = 0.0183191 9.38049e-07 Final line search alpha, max atom move = 1 9.38049e-07 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.586 | 5.586 | 5.586 | 0.0 | 91.47 Neigh | 0.020946 | 0.020946 | 0.020946 | 0.0 | 0.34 Comm | 0.17639 | 0.17639 | 0.17639 | 0.0 | 2.89 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0024631 | 0.0024631 | 0.0024631 | 0.0 | 0.04 Other | | 0.3206 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 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 : 344722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344722 -3.2268336 -3.2268336 5.6717213 -3.1021614 2.9077135 17.209612 -3.2268336 0 344800 -3.2269569 -3.2269569 -0.0056814176 0.12314296 -0.35741743 0.21723023 -3.2269569 0 344900 -3.2269576 -3.2269576 -0.06755891 -0.10089232 -0.046270501 -0.055513906 -3.2269576 0 345000 -3.2269578 -3.2269578 -0.021023461 -0.0089855136 -0.028488962 -0.025595906 -3.2269578 0 345100 -3.2269578 -3.2269578 0.008050756 0.034384409 0.0057073284 -0.015939469 -3.2269578 0 345200 -3.2269578 -3.2269578 0.0015958587 0.0012764356 0.0023383009 0.0011728396 -3.2269578 0 345300 -3.2269578 -3.2269578 0.0021512463 -0.0010350205 -0.00013651315 0.0076252725 -3.2269578 0 345400 -3.2269578 -3.2269578 -2.9167398e-05 -1.3959164e-05 -8.9666085e-05 1.6123057e-05 -3.2269578 0 345500 -3.2269578 -3.2269578 -1.500477e-06 -1.8394756e-07 9.4914802e-08 -4.4123983e-06 -3.2269578 0 345552 -3.2269578 -3.2269578 9.3706459e-08 -6.4300871e-08 2.3760773e-07 1.0781252e-07 -3.2269578 0 Loop time of 9.36552 on 1 procs for 830 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 = -3.22683358965 -3.22695779862 -3.22695779862 Force two-norm initial, final = 0.0264126 5.01253e-10 Force max component initial, final = 0.0247928 3.42385e-10 Final line search alpha, max atom move = 1 3.42385e-10 Iterations, force evaluations = 830 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.494 | 8.494 | 8.494 | 0.0 | 90.69 Neigh | 0.0046167 | 0.0046167 | 0.0046167 | 0.0 | 0.05 Comm | 0.23352 | 0.23352 | 0.23352 | 0.0 | 2.49 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.00 Modify | 0.0020795 | 0.0020795 | 0.0020795 | 0.0 | 0.02 Other | | 0.631 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345552 -3.225599 -3.225599 4.2711964 0.89217762 -0.66942161 12.590833 -3.225599 0 345600 -3.225665 -3.225665 -0.15818633 -0.14431847 -0.15012769 -0.18011283 -3.225665 0 345700 -3.2256661 -3.2256661 0.025566516 -0.0085073702 0.0012188456 0.083988073 -3.2256661 0 345800 -3.2256661 -3.2256661 -0.00013137534 -0.00071953147 0.00043715191 -0.00011174645 -3.2256661 0 345900 -3.2256661 -3.2256661 -3.3708629e-05 0.00039036148 5.5132835e-05 -0.0005466202 -3.2256661 0 345907 -3.2256661 -3.2256661 -6.281679e-08 5.4043335e-07 -3.9753566e-07 -3.3134807e-07 -3.2256661 0 Loop time of 4.03592 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 = -3.22559895632 -3.22566609739 -3.22566609739 Force two-norm initial, final = 0.01886 5.92056e-08 Force max component initial, final = 0.0181447 1.32685e-08 Final line search alpha, max atom move = 0.5 6.63426e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6442 | 3.6442 | 3.6442 | 0.0 | 90.29 Neigh | 0.053497 | 0.053497 | 0.053497 | 0.0 | 1.33 Comm | 0.10148 | 0.10148 | 0.10148 | 0.0 | 2.51 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.017128 | 0.017128 | 0.017128 | 0.0 | 0.42 Other | | 0.2194 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345907 -3.2235152 -3.2235152 6.675806 -2.6681644 2.389969 20.305613 -3.2235152 0 346000 -3.2236823 -3.2236823 0.051526328 -0.25375873 -0.021365514 0.42970322 -3.2236823 0 346100 -3.2236832 -3.2236832 0.032560192 0.097256308 0.053851034 -0.053426765 -3.2236832 0 346200 -3.2236832 -3.2236832 -0.054046192 -0.065863436 -0.031487773 -0.064787367 -3.2236832 0 346300 -3.2236832 -3.2236832 0.0012248079 0.0038602304 -0.0025825138 0.0023967072 -3.2236832 0 346400 -3.2236832 -3.2236832 3.4188417e-05 0.00015304281 -2.1001984e-05 -2.9475575e-05 -3.2236832 0 346500 -3.2236832 -3.2236832 4.7669951e-06 -7.0119007e-07 9.5160145e-06 5.4861608e-06 -3.2236832 0 346600 -3.2236832 -3.2236832 2.2409805e-09 4.205079e-09 -3.517124e-09 6.0349866e-09 -3.2236832 0 346677 -3.2236832 -3.2236832 1.5801267e-09 6.0828593e-09 -2.088505e-09 7.4602587e-10 -3.2236832 0 Loop time of 8.69161 on 1 procs for 770 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 = -3.22351515099 -3.22368321512 -3.22368321512 Force two-norm initial, final = 0.0307329 9.45295e-12 Force max component initial, final = 0.0292698 8.77282e-12 Final line search alpha, max atom move = 1 8.77282e-12 Iterations, force evaluations = 770 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7873 | 7.7873 | 7.7873 | 0.0 | 89.60 Neigh | 0.0046384 | 0.0046384 | 0.0046384 | 0.0 | 0.05 Comm | 0.22185 | 0.22185 | 0.22185 | 0.0 | 2.55 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0018747 | 0.0018747 | 0.0018747 | 0.0 | 0.02 Other | | 0.6757 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346677 -3.2216761 -3.2216761 6.3760417 -2.4535453 2.159212 19.422458 -3.2216761 0 346700 -3.2218106 -3.2218106 0.19730128 -0.28600099 0.48206447 0.39584037 -3.2218106 0 346800 -3.2218289 -3.2218289 -0.20519605 -0.23518548 -0.012084294 -0.36831837 -3.2218289 0 346900 -3.2218292 -3.2218292 -0.034424556 -0.0040757671 -0.083971611 -0.015226291 -3.2218292 0 347000 -3.2218292 -3.2218292 -0.0025247588 0.015666856 -0.049736703 0.02649557 -3.2218292 0 347100 -3.2218292 -3.2218292 -0.001439215 -0.0031322691 0.0018844774 -0.0030698534 -3.2218292 0 347175 -3.2218292 -3.2218292 -0.00031159491 -0.0002945602 -0.0001114018 -0.00052882271 -3.2218292 0 Loop time of 5.6357 on 1 procs for 498 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 = -3.22167608459 -3.22182922547 -3.22182922547 Force two-norm initial, final = 0.0293489 1.01084e-06 Force max component initial, final = 0.028008 7.62558e-07 Final line search alpha, max atom move = 1 7.62558e-07 Iterations, force evaluations = 498 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1511 | 5.1511 | 5.1511 | 0.0 | 91.40 Neigh | 0.053633 | 0.053633 | 0.053633 | 0.0 | 0.95 Comm | 0.10827 | 0.10827 | 0.10827 | 0.0 | 1.92 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.02 Other | | 0.3213 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347175 -3.2200836 -3.2200836 5.677855 -2.1154624 1.8398021 17.309225 -3.2200836 0 347200 -3.2201878 -3.2201878 0.40986272 0.21611416 0.70516325 0.30831074 -3.2201878 0 347300 -3.2202007 -3.2202007 0.3371664 0.342669 0.23426399 0.43456621 -3.2202007 0 347400 -3.220204 -3.220204 0.29296292 0.37370584 0.076705234 0.42847767 -3.220204 0 347500 -3.2202051 -3.2202051 0.16972826 0.030774334 0.24975198 0.22865847 -3.2202051 0 347600 -3.2202058 -3.2202058 -0.023319169 0.018157633 -0.069327791 -0.018787348 -3.2202058 0 347700 -3.2202058 -3.2202058 -0.0027967585 -0.0037261048 -0.00017944285 -0.0044847278 -3.2202058 0 347800 -3.2202058 -3.2202058 -3.1768437e-05 -0.00018875246 0.00014269671 -4.9249557e-05 -3.2202058 0 347882 -3.2202058 -3.2202058 -1.8136483e-07 5.0630708e-07 5.8573631e-08 -1.1089752e-06 -3.2202058 0 Loop time of 7.96258 on 1 procs for 707 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 = -3.22008362398 -3.22020577337 -3.22020577337 Force two-norm initial, final = 0.026123 3.10439e-08 Force max component initial, final = 0.0249705 5.85935e-09 Final line search alpha, max atom move = 0.5 2.92967e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.065 | 7.065 | 7.065 | 0.0 | 88.73 Neigh | 0.057765 | 0.057765 | 0.057765 | 0.0 | 0.73 Comm | 0.24977 | 0.24977 | 0.24977 | 0.0 | 3.14 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0021422 | 0.0021422 | 0.0021422 | 0.0 | 0.03 Other | | 0.5877 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347882 -3.2187754 -3.2187754 4.7523122 -1.7360955 1.4864986 14.506533 -3.2187754 0 347900 -3.2188534 -3.2188534 -0.35124484 0.015161186 -0.62030958 -0.44858613 -3.2188534 0 348000 -3.218862 -3.218862 0.081618278 0.26582107 -0.0066818632 -0.014284368 -3.218862 0 348100 -3.218862 -3.218862 0.029821295 0.088962819 0.056591372 -0.056090304 -3.218862 0 348200 -3.2188621 -3.2188621 0.0077397561 0.0088731574 0.018614035 -0.0042679246 -3.2188621 0 348300 -3.2188621 -3.2188621 -0.00045505854 -0.00048107856 -0.00065771749 -0.00022637958 -3.2188621 0 348400 -3.2188621 -3.2188621 -8.9485164e-05 -9.6515801e-05 -8.7799583e-05 -8.4140108e-05 -3.2188621 0 348500 -3.2188621 -3.2188621 -1.2067164e-06 -9.1620357e-07 -3.1005288e-07 -2.3938927e-06 -3.2188621 0 348588 -3.2188621 -3.2188621 2.2425488e-11 -8.0361903e-10 1.1008573e-09 -2.2996186e-10 -3.2188621 0 Loop time of 8.01406 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 = -3.21877543827 -3.21886206305 -3.21886206305 Force two-norm initial, final = 0.0218737 6.27232e-11 Force max component initial, final = 0.020935 1.25007e-11 Final line search alpha, max atom move = 0.5 6.25034e-12 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1773 | 7.1773 | 7.1773 | 0.0 | 89.56 Neigh | 0.0047762 | 0.0047762 | 0.0047762 | 0.0 | 0.06 Comm | 0.17056 | 0.17056 | 0.17056 | 0.0 | 2.13 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.017972 | 0.017972 | 0.017972 | 0.0 | 0.22 Other | | 0.6432 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348588 -3.2177621 -3.2177621 3.7229332 -1.3365987 1.1292661 11.376132 -3.2177621 0 348600 -3.2178047 -3.2178047 0.15805943 -0.6679603 0.67827926 0.46385932 -3.2178047 0 348700 -3.2178158 -3.2178158 -0.22767953 -0.091713673 -0.22086934 -0.37045558 -3.2178158 0 348800 -3.217816 -3.217816 -0.017734453 -0.087418253 0.0039846838 0.03023021 -3.217816 0 348900 -3.217816 -3.217816 0.020352414 0.029596301 0.026462102 0.0049988393 -3.217816 0 349000 -3.217816 -3.217816 -0.0018430668 0.0019451508 -0.0039650288 -0.0035093224 -3.217816 0 349100 -3.217816 -3.217816 0.00042925453 0.00066859919 3.1973168e-05 0.00058719125 -3.217816 0 349200 -3.217816 -3.217816 -0.00045878631 -0.00043222473 0.00037596096 -0.0013200951 -3.217816 0 349292 -3.217816 -3.217816 1.0109864e-05 -3.1627134e-05 6.5134527e-05 -3.177802e-06 -3.217816 0 Loop time of 7.95292 on 1 procs for 704 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 = -3.21776205572 -3.21781603457 -3.21781603457 Force two-norm initial, final = 0.0171412 1.74024e-07 Force max component initial, final = 0.0164226 9.40503e-08 Final line search alpha, max atom move = 0.5 4.70252e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1144 | 7.1144 | 7.1144 | 0.0 | 89.46 Neigh | 0.035902 | 0.035902 | 0.035902 | 0.0 | 0.45 Comm | 0.20141 | 0.20141 | 0.20141 | 0.0 | 2.53 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0017362 | 0.0017362 | 0.0017362 | 0.0 | 0.02 Other | | 0.5992 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349292 -3.2170423 -3.2170423 2.6633792 -0.93104648 0.788606 8.1325782 -3.2170423 0 349300 -3.2170612 -3.2170612 0.6933473 0.56057638 0.32390869 1.1955568 -3.2170612 0 349400 -3.21707 -3.21707 -0.14618125 0.060633135 -0.2448604 -0.2543165 -3.21707 0 349500 -3.2170702 -3.2170702 0.019818613 0.037569748 0.054169188 -0.032283096 -3.2170702 0 349600 -3.2170703 -3.2170703 -0.0044428468 -0.020565214 -7.6974368e-05 0.0073136483 -3.2170703 0 349700 -3.2170703 -3.2170703 0.00010643604 -0.0024970057 -0.0025635665 0.0053798803 -3.2170703 0 349800 -3.2170703 -3.2170703 -0.00012158827 -0.00021369024 -0.00020874789 5.7673334e-05 -3.2170703 0 349900 -3.2170703 -3.2170703 -2.4352773e-05 -2.2051294e-05 -2.2892074e-05 -2.8114949e-05 -3.2170703 0 349971 -3.2170703 -3.2170703 -4.5358718e-07 1.8890403e-08 -7.2919344e-09 -1.37236e-06 -3.2170703 0 Loop time of 7.67737 on 1 procs for 679 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21704225957 -3.21707027164 -3.21707027164 Force two-norm initial, final = 0.0122459 2.2016e-09 Force max component initial, final = 0.0117432 1.98165e-09 Final line search alpha, max atom move = 1 1.98165e-09 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9989 | 6.9989 | 6.9989 | 0.0 | 91.16 Neigh | 0.019432 | 0.019432 | 0.019432 | 0.0 | 0.25 Comm | 0.11053 | 0.11053 | 0.11053 | 0.0 | 1.44 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.018798 | 0.018798 | 0.018798 | 0.0 | 0.24 Other | | 0.5294 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349971 -3.2166108 -3.2166108 1.6012862 -0.55127879 0.46913505 4.8860024 -3.2166108 0 350000 -3.2166205 -3.2166205 -0.0025778248 -0.11036239 5.5035099e-05 0.10257388 -3.2166205 0 350100 -3.2166211 -3.2166211 0.017109735 -0.017334785 0.011867679 0.056796312 -3.2166211 0 350200 -3.2166211 -3.2166211 0.0010891493 0.00055903359 -9.8121568e-07 0.0027093955 -3.2166211 0 350280 -3.2166211 -3.2166211 -0.00013646477 -0.00090294235 0.00014287547 0.00035067257 -3.2166211 0 Loop time of 3.50474 on 1 procs for 309 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21661082452 -3.2166211217 -3.2166211217 Force two-norm initial, final = 0.00735488 1.45554e-06 Force max component initial, final = 0.00705658 1.30423e-06 Final line search alpha, max atom move = 1 1.30423e-06 Iterations, force evaluations = 309 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0552 | 3.0552 | 3.0552 | 0.0 | 87.17 Neigh | 0.017858 | 0.017858 | 0.017858 | 0.0 | 0.51 Comm | 0.11977 | 0.11977 | 0.11977 | 0.0 | 3.42 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.02 Other | | 0.311 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350280 -3.2164633 -3.2164633 0.54947995 -0.19561703 0.16173475 1.6823221 -3.2164633 0 350300 -3.2164644 -3.2164644 -0.0079187576 -0.02224974 -0.059787024 0.058280491 -3.2164644 0 350400 -3.2164645 -3.2164645 -0.0015887977 -0.0075926763 0.0018088868 0.0010173963 -3.2164645 0 350500 -3.2164645 -3.2164645 0.0032288838 0.0019967052 0.010080169 -0.0023902224 -3.2164645 0 350600 -3.2164645 -3.2164645 -0.00025571483 0.000372831 -0.00026876546 -0.00087121001 -3.2164645 0 350636 -3.2164645 -3.2164645 -7.5644562e-08 2.051268e-07 -3.7694241e-07 -5.5118078e-08 -3.2164645 0 Loop time of 4.00128 on 1 procs for 356 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 = -3.21646329152 -3.21646454068 -3.21646454068 Force two-norm initial, final = 0.00253407 8.50527e-09 Force max component initial, final = 0.00242997 2.22354e-09 Final line search alpha, max atom move = 0.5 1.11177e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6121 | 3.6121 | 3.6121 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15317 | 0.15317 | 0.15317 | 0.0 | 3.83 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.017207 | 0.017207 | 0.017207 | 0.0 | 0.43 Other | | 0.2187 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350636 -3.216598 -3.216598 -0.46777587 0.16543768 -0.13399614 -1.4347692 -3.216598 0 350700 -3.2165989 -3.2165989 0.0028121842 0.0024569792 -0.010406055 0.016385629 -3.2165989 0 350800 -3.2165989 -3.2165989 -0.0021444602 0.0013845946 -0.0036359524 -0.0041820227 -3.2165989 0 350900 -3.2165989 -3.2165989 4.0945549e-05 -0.00010999943 0.00046861644 -0.00023578036 -3.2165989 0 350940 -3.2165989 -3.2165989 -0.00011087738 -0.00032054925 -0.00010085994 8.8777042e-05 -3.2165989 0 Loop time of 3.42475 on 1 procs for 304 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 = -3.21659801835 -3.21659892754 -3.21659892754 Force two-norm initial, final = 0.00215885 5.05482e-07 Force max component initial, final = 0.00207248 4.63007e-07 Final line search alpha, max atom move = 1 4.63007e-07 Iterations, force evaluations = 304 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1445 | 3.1445 | 3.1445 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081441 | 0.081441 | 0.081441 | 0.0 | 2.38 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.02 Other | | 0.1979 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350940 -3.2170165 -3.2170165 -1.4713284 0.50037659 -0.43053757 -4.4838241 -3.2170165 0 351000 -3.2170252 -3.2170252 0.01997505 -0.176865 0.20742027 0.029369881 -3.2170252 0 351100 -3.2170256 -3.2170256 0.0042237692 0.058858229 -0.067636102 0.021449181 -3.2170256 0 351200 -3.2170256 -3.2170256 0.0068957914 0.021395507 0.030632105 -0.031340238 -3.2170256 0 351300 -3.2170256 -3.2170256 0.0033802738 0.00503956 0.0045612055 0.00054005596 -3.2170256 0 351400 -3.2170256 -3.2170256 0.0021929124 0.0035043936 0.0020904602 0.00098388344 -3.2170256 0 351500 -3.2170256 -3.2170256 5.7349069e-06 1.2774071e-05 1.0754048e-05 -6.323399e-06 -3.2170256 0 351600 -3.2170256 -3.2170256 3.5783898e-06 8.3723464e-06 4.071886e-06 -1.709063e-06 -3.2170256 0 351646 -3.2170256 -3.2170256 -1.8734171e-10 2.1144895e-09 -1.3333496e-09 -1.3431651e-09 -3.2170256 0 Loop time of 8.06211 on 1 procs for 706 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 = -3.2170165272 -3.21702558019 -3.21702558019 Force two-norm initial, final = 0.00674663 5.43688e-10 Force max component initial, final = 0.00647653 1.33205e-10 Final line search alpha, max atom move = 0.5 6.66023e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3194 | 7.3194 | 7.3194 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17347 | 0.17347 | 0.17347 | 0.0 | 2.15 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.018129 | 0.018129 | 0.018129 | 0.0 | 0.22 Other | | 0.5508 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351646 -3.2177233 -3.2177233 -2.4370074 0.82366921 -0.7100853 -7.424606 -3.2177233 0 351700 -3.217747 -3.217747 0.098516554 -0.33058206 0.24439208 0.38173964 -3.217747 0 351800 -3.2177485 -3.2177485 -0.049628255 -0.055343581 -0.049953251 -0.043587934 -3.2177485 0 351900 -3.2177485 -3.2177485 0.0022366108 -0.0010981238 -0.0022456046 0.010053561 -3.2177485 0 352000 -3.2177485 -3.2177485 -0.00020788366 -0.0018434742 0.00099526052 0.00022456272 -3.2177485 0 352100 -3.2177485 -3.2177485 -5.2988859e-05 7.4580668e-06 -0.00022602387 5.9599228e-05 -3.2177485 0 352200 -3.2177485 -3.2177485 -1.0088381e-05 -6.3666164e-06 -1.6587118e-05 -7.3114071e-06 -3.2177485 0 352201 -3.2177485 -3.2177485 1.6145839e-05 1.1123678e-05 1.9243405e-05 1.8070435e-05 -3.2177485 0 Loop time of 6.31945 on 1 procs for 555 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21772326196 -3.21774854529 -3.21774854529 Force two-norm initial, final = 0.0111722 5.29279e-08 Force max component initial, final = 0.0107231 2.77878e-08 Final line search alpha, max atom move = 1 2.77878e-08 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8122 | 5.8122 | 5.8122 | 0.0 | 91.97 Neigh | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.03 Comm | 0.13005 | 0.13005 | 0.13005 | 0.0 | 2.06 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0014317 | 0.0014317 | 0.0014317 | 0.0 | 0.02 Other | | 0.374 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352201 -3.2187228 -3.2187228 -3.3663654 1.1453008 -0.99492896 -10.249468 -3.2187228 0 352300 -3.2187698 -3.2187698 -0.24246306 -0.43455408 -0.39799708 0.10516199 -3.2187698 0 352400 -3.2187715 -3.2187715 -0.0038760762 0.20284949 0.03706627 -0.25154399 -3.2187715 0 352500 -3.2187717 -3.2187717 -0.018297333 -0.098481325 0.0477715 -0.0041821753 -3.2187717 0 352600 -3.2187717 -3.2187717 -0.022974668 -0.0083807658 -0.042486515 -0.018056723 -3.2187717 0 352700 -3.2187717 -3.2187717 0.0040298183 0.0048802452 0.011913933 -0.0047047232 -3.2187717 0 352800 -3.2187717 -3.2187717 -4.5600399e-05 -0.00028539417 -5.1188712e-05 0.00019978168 -3.2187717 0 352805 -3.2187717 -3.2187717 -2.3770377e-05 9.871686e-05 -9.3863488e-05 -7.6164501e-05 -3.2187717 0 Loop time of 6.98186 on 1 procs for 604 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 = -3.2187227922 -3.21877172866 -3.21877172866 Force two-norm initial, final = 0.0154274 2.29527e-07 Force max component initial, final = 0.0148002 1.42507e-07 Final line search alpha, max atom move = 1 1.42507e-07 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1348 | 6.1348 | 6.1348 | 0.0 | 87.87 Neigh | 0.017912 | 0.017912 | 0.017912 | 0.0 | 0.26 Comm | 0.22886 | 0.22886 | 0.22886 | 0.0 | 3.28 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0015552 | 0.0015552 | 0.0015552 | 0.0 | 0.02 Other | | 0.5985 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 352805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352805 -3.2200152 -3.2200152 -4.2300106 1.4596584 -1.2832847 -12.866406 -3.2200152 0 352900 -3.2200922 -3.2200922 -0.17232336 -0.37292854 -0.32744367 0.18340214 -3.2200922 0 353000 -3.2200934 -3.2200934 -0.0086277433 -0.0583571 -0.080135315 0.11260918 -3.2200934 0 353100 -3.2200935 -3.2200935 0.013058107 -0.0057951447 -0.03267855 0.077648015 -3.2200935 0 353200 -3.2200935 -3.2200935 -0.026614627 -0.027665052 -0.023463202 -0.028715627 -3.2200935 0 353300 -3.2200935 -3.2200935 -0.0011510671 0.0081350334 0.0057989706 -0.017387205 -3.2200935 0 353400 -3.2200935 -3.2200935 0.0017023414 0.002138735 0.0013100493 0.0016582398 -3.2200935 0 353500 -3.2200935 -3.2200935 -0.00036237347 -1.9097764e-05 -0.00088417267 -0.00018384997 -3.2200935 0 353600 -3.2200935 -3.2200935 0.00018575262 0.00079615849 -5.3438771e-05 -0.00018546185 -3.2200935 0 353700 -3.2200935 -3.2200935 -0.00010515821 0.00018080101 -0.00032636216 -0.00016991347 -3.2200935 0 353800 -3.2200935 -3.2200935 5.0760463e-05 0.00013641219 -6.2446191e-05 7.8315387e-05 -3.2200935 0 353900 -3.2200935 -3.2200935 1.2657578e-06 6.0007292e-06 -1.5439874e-05 1.3236418e-05 -3.2200935 0 353910 -3.2200935 -3.2200935 -9.6506471e-06 4.4305612e-05 1.3759462e-05 -8.7017015e-05 -3.2200935 0 Loop time of 12.5176 on 1 procs for 1105 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 = -3.22001522571 -3.22009348673 -3.22009348673 Force two-norm initial, final = 0.019378 1.61041e-07 Force max component initial, final = 0.0185744 1.25622e-07 Final line search alpha, max atom move = 0.5 6.28109e-08 Iterations, force evaluations = 1105 2203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.373 | 11.373 | 11.373 | 0.0 | 90.85 Neigh | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.01 Comm | 0.25394 | 0.25394 | 0.25394 | 0.0 | 2.03 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0027032 | 0.0027032 | 0.0027032 | 0.0 | 0.02 Other | | 0.8863 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 353910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353910 -3.2215872 -3.2215872 -4.9914277 1.7432151 -1.5618142 -15.155684 -3.2215872 0 354000 -3.2216951 -3.2216951 -0.63767891 -0.061730841 -0.1411577 -1.7101482 -3.2216951 0 354100 -3.2216972 -3.2216972 0.14320735 0.24246305 0.18845742 -0.0012984154 -3.2216972 0 354200 -3.2216973 -3.2216973 -0.035110729 0.021962821 -0.030503553 -0.096791456 -3.2216973 0 354300 -3.2216973 -3.2216973 0.023016077 0.044776452 0.0073068942 0.016964886 -3.2216973 0 354400 -3.2216973 -3.2216973 -0.00091598409 -0.0039931251 0.0022749431 -0.0010297703 -3.2216973 0 354437 -3.2216973 -3.2216973 -4.9260305e-05 -0.00012310101 8.2037408e-06 -3.2883643e-05 -3.2216973 0 Loop time of 5.94333 on 1 procs for 527 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 = -3.2215872351 -3.221697288 -3.221697288 Force two-norm initial, final = 0.0228412 2.20776e-07 Force max component initial, final = 0.0218724 1.77582e-07 Final line search alpha, max atom move = 0.5 8.87908e-08 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3901 | 5.3901 | 5.3901 | 0.0 | 90.69 Neigh | 0.017869 | 0.017869 | 0.017869 | 0.0 | 0.30 Comm | 0.14263 | 0.14263 | 0.14263 | 0.0 | 2.40 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.02 Other | | 0.3913 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354437 -3.2233992 -3.2233992 -5.5575299 2.0105 -1.8103948 -16.872695 -3.2233992 0 354500 -3.2235277 -3.2235277 -0.12167074 -0.76823893 0.81679272 -0.41356601 -3.2235277 0 354600 -3.2235364 -3.2235364 -0.23077299 0.013398235 -0.41595103 -0.28976618 -3.2235364 0 354700 -3.2235371 -3.2235371 -0.054726938 -0.110362 -0.032459179 -0.021359636 -3.2235371 0 354800 -3.2235372 -3.2235372 -0.014348195 -0.027320278 -0.015401379 -0.0003229287 -3.2235372 0 354900 -3.2235372 -3.2235372 -0.0080324238 -0.0084115692 -0.013475298 -0.0022104044 -3.2235372 0 354954 -3.2235372 -3.2235372 2.5422502e-05 5.4017668e-05 4.9032369e-05 -2.6782531e-05 -3.2235372 0 Loop time of 5.84502 on 1 procs for 517 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 = -3.22339920774 -3.22353722232 -3.22353722232 Force two-norm initial, final = 0.0254576 1.34305e-07 Force max component initial, final = 0.0243415 7.78912e-08 Final line search alpha, max atom move = 0.5 3.89456e-08 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2711 | 5.2711 | 5.2711 | 0.0 | 90.18 Neigh | 0.019455 | 0.019455 | 0.019455 | 0.0 | 0.33 Comm | 0.15812 | 0.15812 | 0.15812 | 0.0 | 2.71 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.02 Other | | 0.395 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354954 -3.2253634 -3.2253634 -5.8319448 2.1887185 -2.0082128 -17.67634 -3.2253634 0 355000 -3.2254994 -3.2254994 -1.7361984 -1.4966811 -2.1694003 -1.5425137 -3.2254994 0 355100 -3.2255125 -3.2255125 -0.66158124 -0.54697574 -0.85519847 -0.5825695 -3.2255125 0 355200 -3.2255151 -3.2255151 0.2283739 0.0068913868 0.31962073 0.35860957 -3.2255151 0 355300 -3.2255158 -3.2255158 -0.19074712 -0.18052458 -0.097897002 -0.29381979 -3.2255158 0 355400 -3.2255161 -3.2255161 -0.033135343 -0.040228457 -0.022519421 -0.036658151 -3.2255161 0 355500 -3.2255161 -3.2255161 0.010892661 0.012974958 0.0082619401 0.011441086 -3.2255161 0 355600 -3.2255161 -3.2255161 -0.0011310796 -0.00018075624 -0.0018088202 -0.0014036623 -3.2255161 0 355658 -3.2255161 -3.2255161 -2.1427053e-05 2.897129e-05 2.1450389e-05 -0.00011470284 -3.2255161 0 Loop time of 7.97583 on 1 procs for 704 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 = -3.2253634306 -3.22551608263 -3.22551608263 Force two-norm initial, final = 0.0267087 2.20554e-07 Force max component initial, final = 0.0254908 1.6542e-07 Final line search alpha, max atom move = 0.5 8.27099e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3345 | 7.3345 | 7.3345 | 0.0 | 91.96 Neigh | 0.0047109 | 0.0047109 | 0.0047109 | 0.0 | 0.06 Comm | 0.18008 | 0.18008 | 0.18008 | 0.0 | 2.26 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.017905 | 0.017905 | 0.017905 | 0.0 | 0.22 Other | | 0.4384 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 355658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355658 -3.2273199 -3.2273199 -5.6229548 2.2548653 -2.0895476 -17.034182 -3.2273199 0 355700 -3.2274465 -3.2274465 -0.5904774 -0.85375718 -2.0544486 1.1367736 -3.2274465 0 355800 -3.2274596 -3.2274596 0.013014197 -0.01642378 -0.13934389 0.19481026 -3.2274596 0 355900 -3.227462 -3.227462 0.0046429583 0.0098137989 0.0071139291 -0.0029988531 -3.227462 0 356000 -3.227462 -3.227462 -0.0067336302 -0.0043562643 -0.0059536356 -0.0098909909 -3.227462 0 356100 -3.227462 -3.227462 -0.00022384535 -0.00049713965 3.8125918e-05 -0.00021252232 -3.227462 0 356200 -3.227462 -3.227462 0.0001267529 6.4732049e-05 0.0002278219 8.7704762e-05 -3.227462 0 356300 -3.227462 -3.227462 -1.3548042e-06 -4.2749391e-06 1.573222e-06 -1.3626955e-06 -3.227462 0 356318 -3.227462 -3.227462 -5.044505e-07 1.8025155e-07 -8.1045098e-07 -8.8315206e-07 -3.227462 0 Loop time of 7.48708 on 1 procs for 660 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 = -3.22731986201 -3.22746203722 -3.22746203722 Force two-norm initial, final = 0.0257984 1.93449e-09 Force max component initial, final = 0.0245549 1.27316e-09 Final line search alpha, max atom move = 1 1.27316e-09 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7722 | 6.7722 | 6.7722 | 0.0 | 90.45 Neigh | 0.0046933 | 0.0046933 | 0.0046933 | 0.0 | 0.06 Comm | 0.23199 | 0.23199 | 0.23199 | 0.0 | 3.10 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0015552 | 0.0015552 | 0.0015552 | 0.0 | 0.02 Other | | 0.4763 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356318 -3.2290181 -3.2290181 -4.7433405 2.1298637 -1.9896536 -14.370231 -3.2290181 0 356400 -3.2291136 -3.2291136 0.2015634 -0.30169895 0.20044538 0.70594376 -3.2291136 0 356500 -3.2291178 -3.2291178 0.24785897 0.25782952 0.05786563 0.42788176 -3.2291178 0 356600 -3.2291184 -3.2291184 0.10337214 0.037930255 0.080519076 0.1916671 -3.2291184 0 356700 -3.2291187 -3.2291187 -0.023235997 -0.12414029 -0.046886593 0.10131889 -3.2291187 0 356800 -3.2291187 -3.2291187 0.012646757 0.0080204096 0.016600738 0.013319122 -3.2291187 0 356900 -3.2291187 -3.2291187 0.0019716049 -0.0068110795 0.0089954997 0.0037303944 -3.2291187 0 357000 -3.2291187 -3.2291187 -0.0050069641 -0.0075189098 -0.00071943738 -0.0067825452 -3.2291187 0 357100 -3.2291187 -3.2291187 -0.00010294761 -0.00025459848 -0.00064708042 0.00059283608 -3.2291187 0 357200 -3.2291187 -3.2291187 4.284872e-05 5.4566728e-05 0.00014475122 -7.0771785e-05 -3.2291187 0 357219 -3.2291187 -3.2291187 -1.0508155e-05 1.8360042e-05 -9.8281959e-06 -4.0056312e-05 -3.2291187 0 Loop time of 10.1333 on 1 procs for 901 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 = -3.22901807548 -3.22911871173 -3.22911871173 Force two-norm initial, final = 0.0218559 6.77816e-08 Force max component initial, final = 0.0207072 5.77243e-08 Final line search alpha, max atom move = 1 5.77243e-08 Iterations, force evaluations = 901 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1702 | 9.1702 | 9.1702 | 0.0 | 90.50 Neigh | 0.019438 | 0.019438 | 0.019438 | 0.0 | 0.19 Comm | 0.25065 | 0.25065 | 0.25065 | 0.0 | 2.47 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0021644 | 0.0021644 | 0.0021644 | 0.0 | 0.02 Other | | 0.6905 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357219 -3.2301374 -3.2301374 -3.0300207 1.7704195 -1.6247107 -9.235771 -3.2301374 0 357300 -3.2301762 -3.2301762 -0.58822909 -0.62129371 -0.27833624 -0.86505733 -3.2301762 0 357400 -3.230178 -3.230178 0.048046733 0.16382665 0.2129652 -0.23265165 -3.230178 0 357500 -3.2301784 -3.2301784 0.054189501 0.078156783 0.07631176 0.0080999613 -3.2301784 0 357600 -3.2301784 -3.2301784 0.001908373 -0.0028176626 0.0090544142 -0.00051163259 -3.2301784 0 357700 -3.2301784 -3.2301784 -8.1554807e-05 0.00019919716 -3.4425789e-05 -0.00040943579 -3.2301784 0 357792 -3.2301784 -3.2301784 1.5772133e-05 5.4814675e-05 -2.996744e-05 2.2469164e-05 -3.2301784 0 Loop time of 6.5698 on 1 procs for 573 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 = -3.23013739732 -3.23017839203 -3.23017839203 Force two-norm initial, final = 0.0142186 1.0403e-07 Force max component initial, final = 0.0133046 7.89391e-08 Final line search alpha, max atom move = 0.5 3.94696e-08 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9826 | 5.9826 | 5.9826 | 0.0 | 91.06 Neigh | 0.018285 | 0.018285 | 0.018285 | 0.0 | 0.28 Comm | 0.16647 | 0.16647 | 0.16647 | 0.0 | 2.53 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0014844 | 0.0014844 | 0.0014844 | 0.0 | 0.02 Other | | 0.4007 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357792 -3.2303809 -3.2303809 -0.56253821 1.1488933 -1.0064471 -1.8300608 -3.2303809 0 357800 -3.2303823 -3.2303823 -0.087305947 -0.084296703 -0.089347607 -0.088273532 -3.2303823 0 357900 -3.2303826 -3.2303826 -0.026825958 -0.033033501 -0.026618644 -0.02082573 -3.2303826 0 358000 -3.2303826 -3.2303826 -0.0026772015 -0.0031121185 -0.0020256518 -0.0028938342 -3.2303826 0 358100 -3.2303826 -3.2303826 -0.00039921996 -0.00073793271 9.8697715e-05 -0.00055842488 -3.2303826 0 358148 -3.2303826 -3.2303826 -4.404708e-07 -4.8739442e-07 4.2932658e-07 -1.2633446e-06 -3.2303826 0 Loop time of 4.10529 on 1 procs for 356 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 = -3.23038092237 -3.23038257027 -3.23038257027 Force two-norm initial, final = 0.00350947 7.32344e-08 Force max component initial, final = 0.00263582 1.55395e-08 Final line search alpha, max atom move = 0.5 7.76975e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8238 | 3.8238 | 3.8238 | 0.0 | 93.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092766 | 0.092766 | 0.092766 | 0.0 | 2.26 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.017189 | 0.017189 | 0.017189 | 0.0 | 0.42 Other | | 0.1714 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358148 -3.2296297 -3.2296297 2.2633007 0.32359723 -0.21689033 6.6831954 -3.2296297 0 358200 -3.2296492 -3.2296492 0.27200976 0.46023289 -0.27206438 0.62786077 -3.2296492 0 358300 -3.2296495 -3.2296495 0.014180956 0.039220479 0.010637514 -0.0073151241 -3.2296495 0 358400 -3.2296495 -3.2296495 0.00085464458 0.0014961932 0.00069536991 0.00037237067 -3.2296495 0 358476 -3.2296495 -3.2296495 0.00024643394 0.00020751762 0.00045230811 7.9476079e-05 -3.2296495 0 Loop time of 3.7295 on 1 procs for 328 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 = -3.22962966767 -3.22964951864 -3.22964951864 Force two-norm initial, final = 0.00999802 7.37246e-07 Force max component initial, final = 0.00962543 6.51515e-07 Final line search alpha, max atom move = 1 6.51515e-07 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3441 | 3.3441 | 3.3441 | 0.0 | 89.67 Neigh | 0.0015552 | 0.0015552 | 0.0015552 | 0.0 | 0.04 Comm | 0.181 | 0.181 | 0.181 | 0.0 | 4.85 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.02 Other | | 0.2019 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24965 ave 24965 max 24965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24965 Ave neighs/atom = 215.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358476 -3.2280338 -3.2280338 4.8459489 -0.53151315 0.55121106 14.518149 -3.2280338 0 358500 -3.228115 -3.228115 -1.2555364 -0.62247009 -1.7464357 -1.3977034 -3.228115 0 358600 -3.2281226 -3.2281226 -0.350564 -0.17080673 -0.51270564 -0.36817962 -3.2281226 0 358700 -3.2281238 -3.2281238 -0.13113909 -0.17466836 -0.078917976 -0.13983094 -3.2281238 0 358800 -3.2281238 -3.2281238 -0.016115691 -0.002788453 -0.024968579 -0.020590039 -3.2281238 0 358900 -3.2281238 -3.2281238 0.024000556 0.050559359 -0.0047325778 0.026174886 -3.2281238 0 359000 -3.2281238 -3.2281238 -0.0078160917 -0.0051414817 -0.028733338 0.010426545 -3.2281238 0 359100 -3.2281238 -3.2281238 -0.0053171169 -0.0080347248 -0.0025524696 -0.0053641562 -3.2281238 0 359200 -3.2281238 -3.2281238 8.8805872e-05 -0.00012532159 -0.00011178156 0.00050352076 -3.2281238 0 359299 -3.2281238 -3.2281238 -0.00022134363 -0.00040750653 5.9711129e-05 -0.00031623549 -3.2281238 0 Loop time of 9.3878 on 1 procs for 823 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 = -3.2280338443 -3.22812382579 -3.22812382579 Force two-norm initial, final = 0.0217086 7.72876e-07 Force max component initial, final = 0.0209123 5.87202e-07 Final line search alpha, max atom move = 1 5.87202e-07 Iterations, force evaluations = 823 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2883 | 8.2883 | 8.2883 | 0.0 | 88.29 Neigh | 0.037223 | 0.037223 | 0.037223 | 0.0 | 0.40 Comm | 0.28274 | 0.28274 | 0.28274 | 0.0 | 3.01 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0019844 | 0.0019844 | 0.0019844 | 0.0 | 0.02 Other | | 0.7773 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359299 -3.2259291 -3.2259291 6.6644513 -1.2477723 1.1185267 20.1226 -3.2259291 0 359300 -3.2259369 -3.2259369 -4.2654425 -5.4369316 -4.5794125 -2.7799835 -3.2259369 0 359400 -3.2260954 -3.2260954 -0.023669388 -0.06288948 -0.15119256 0.14307387 -3.2260954 0 359500 -3.226096 -3.226096 0.0093240659 -0.0085586611 -0.013514626 0.050045485 -3.226096 0 359600 -3.226096 -3.226096 0.07404527 0.062261499 0.048458348 0.11141596 -3.226096 0 359700 -3.226096 -3.226096 -0.00052325505 -0.0010706782 -0.0003706717 -0.00012841521 -3.226096 0 359800 -3.226096 -3.226096 0.00059547262 0.00026534481 0.0014697394 5.1333681e-05 -3.226096 0 359900 -3.226096 -3.226096 -1.1415031e-05 -3.9949411e-05 -6.4085803e-06 1.2112899e-05 -3.226096 0 360000 -3.226096 -3.226096 6.4553329e-08 1.1151108e-07 1.6659048e-07 -8.4441574e-08 -3.226096 0 360005 -3.226096 -3.226096 2.8838502e-10 -1.6403476e-08 1.396978e-08 3.2988511e-09 -3.226096 0 Loop time of 8.0072 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 = -3.22592907093 -3.22609602194 -3.22609602194 Force two-norm initial, final = 0.030134 1.66724e-10 Force max component initial, final = 0.0289929 3.25194e-11 Final line search alpha, max atom move = 0.5 1.62597e-11 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2623 | 7.2623 | 7.2623 | 0.0 | 90.70 Neigh | 0.021601 | 0.021601 | 0.021601 | 0.0 | 0.27 Comm | 0.21664 | 0.21664 | 0.21664 | 0.0 | 2.71 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0016632 | 0.0016632 | 0.0016632 | 0.0 | 0.02 Other | | 0.5046 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24968 ave 24968 max 24968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24968 Ave neighs/atom = 215.241 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360005 -3.2236602 -3.2236602 7.5236459 -1.7277412 1.4214289 22.87725 -3.2236602 0 360100 -3.2238713 -3.2238713 -0.010981588 0.036298729 -0.015887654 -0.053355839 -3.2238713 0 360200 -3.2238714 -3.2238714 0.050694145 0.023862066 0.096210823 0.032009547 -3.2238714 0 360300 -3.2238714 -3.2238714 -0.00091598814 -0.0020225332 0.0043068373 -0.0050322686 -3.2238714 0 360400 -3.2238714 -3.2238714 0.0011250748 0.0014020803 0.0040121658 -0.0020390215 -3.2238714 0 360500 -3.2238714 -3.2238714 -0.00021970452 2.7299366e-05 -6.1058389e-05 -0.00062535454 -3.2238714 0 360600 -3.2238714 -3.2238714 -9.5561881e-05 1.4563093e-05 -0.00017400649 -0.00012724225 -3.2238714 0 360700 -3.2238714 -3.2238714 -4.7414284e-06 -3.9608333e-06 -5.9518179e-06 -4.311634e-06 -3.2238714 0 360712 -3.2238714 -3.2238714 -1.8216339e-08 -1.7241885e-08 -1.7862325e-08 -1.9544807e-08 -3.2238714 0 Loop time of 8.03457 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 = -3.22366016316 -3.2238714063 -3.2238714063 Force two-norm initial, final = 0.0342877 1.61806e-09 Force max component initial, final = 0.0329743 3.12539e-10 Final line search alpha, max atom move = 0.5 1.56269e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1552 | 7.1552 | 7.1552 | 0.0 | 89.06 Neigh | 0.023342 | 0.023342 | 0.023342 | 0.0 | 0.29 Comm | 0.14354 | 0.14354 | 0.14354 | 0.0 | 1.79 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0016706 | 0.0016706 | 0.0016706 | 0.0 | 0.02 Other | | 0.7105 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 360712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360712 -3.2214716 -3.2214716 7.5850823 -1.929647 1.503129 23.181765 -3.2214716 0 360800 -3.2216793 -3.2216793 -0.43173891 1.0551059 -0.37609915 -1.9742235 -3.2216793 0 360900 -3.221685 -3.221685 0.17608148 -0.044052311 0.12777767 0.44451908 -3.221685 0 361000 -3.2216859 -3.2216859 -0.037267561 0.05336351 0.14571542 -0.31088161 -3.2216859 0 361100 -3.2216863 -3.2216863 0.023882901 0.030963022 0.010859808 0.029825873 -3.2216863 0 361200 -3.2216863 -3.2216863 0.0020436095 -0.0091702991 0.026595489 -0.011294361 -3.2216863 0 361300 -3.2216863 -3.2216863 -0.0011294337 -0.00083397253 -0.001762758 -0.00079157043 -3.2216863 0 361400 -3.2216863 -3.2216863 7.410613e-06 1.0591843e-05 -1.9258114e-06 1.3565807e-05 -3.2216863 0 361418 -3.2216863 -3.2216863 -2.8133948e-09 3.0457352e-07 -1.5302036e-07 -1.5999334e-07 -3.2216863 0 Loop time of 8.01984 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 = -3.22147156598 -3.22168631701 -3.22168631701 Force two-norm initial, final = 0.0347546 8.19976e-09 Force max component initial, final = 0.033428 1.51495e-09 Final line search alpha, max atom move = 0.5 7.57473e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3219 | 7.3219 | 7.3219 | 0.0 | 91.30 Neigh | 0.020382 | 0.020382 | 0.020382 | 0.0 | 0.25 Comm | 0.15619 | 0.15619 | 0.15619 | 0.0 | 1.95 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0017195 | 0.0017195 | 0.0017195 | 0.0 | 0.02 Other | | 0.5194 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 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 : 361418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361418 -3.2195003 -3.2195003 7.0758518 -1.9131812 1.4076636 21.733073 -3.2195003 0 361500 -3.219687 -3.219687 0.11537638 -0.11678659 0.060468486 0.40244723 -3.219687 0 361600 -3.2196881 -3.2196881 -0.18160841 -0.18359336 -0.16757371 -0.19365815 -3.2196881 0 361700 -3.2196887 -3.2196887 0.10612816 0.2017041 -0.075976495 0.19265686 -3.2196887 0 361800 -3.2196889 -3.2196889 0.13070496 0.044679425 0.17720338 0.17023209 -3.2196889 0 361900 -3.219689 -3.219689 -0.024774492 -0.016178602 -0.020120124 -0.038024749 -3.219689 0 362000 -3.219689 -3.219689 0.0011045765 0.0026562797 -0.00059098819 0.001248438 -3.219689 0 362100 -3.219689 -3.219689 -0.00039940922 -0.00079276856 -8.7220287e-05 -0.0003182388 -3.219689 0 362200 -3.219689 -3.219689 -0.00016346551 -4.1216447e-05 -0.00029996058 -0.00014921951 -3.219689 0 362232 -3.219689 -3.219689 -7.9392706e-05 -6.8014545e-05 -3.6878571e-05 -0.000133285 -3.219689 0 Loop time of 9.15293 on 1 procs for 814 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 = -3.21950032396 -3.21968896378 -3.21968896378 Force two-norm initial, final = 0.032583 2.24205e-07 Force max component initial, final = 0.0313536 1.92281e-07 Final line search alpha, max atom move = 1 1.92281e-07 Iterations, force evaluations = 814 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1369 | 8.1369 | 8.1369 | 0.0 | 88.90 Neigh | 0.020989 | 0.020989 | 0.020989 | 0.0 | 0.23 Comm | 0.27477 | 0.27477 | 0.27477 | 0.0 | 3.00 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.018255 | 0.018255 | 0.018255 | 0.0 | 0.20 Other | | 0.7017 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362232 -3.2178071 -3.2178071 6.2361326 -1.7635685 1.2386604 19.233306 -3.2178071 0 362300 -3.2179532 -3.2179532 0.46986341 0.1225039 0.75539161 0.53169474 -3.2179532 0 362400 -3.2179558 -3.2179558 -0.0041159682 0.027750918 -0.0024290903 -0.037669733 -3.2179558 0 362500 -3.2179558 -3.2179558 -0.031019783 -0.033057104 -0.059394093 -0.00060815212 -3.2179558 0 362600 -3.2179558 -3.2179558 -0.00019515826 -0.00078336648 0.00024869345 -5.0801749e-05 -3.2179558 0 362665 -3.2179558 -3.2179558 4.9231423e-07 2.3813976e-05 -2.6026137e-05 3.6891034e-06 -3.2179558 0 Loop time of 4.92238 on 1 procs for 433 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 = -3.21780705927 -3.21795584869 -3.21795584869 Force two-norm initial, final = 0.028835 6.67591e-08 Force max component initial, final = 0.0277599 3.7578e-08 Final line search alpha, max atom move = 0.5 1.8789e-08 Iterations, force evaluations = 433 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4531 | 4.4531 | 4.4531 | 0.0 | 90.47 Neigh | 0.023807 | 0.023807 | 0.023807 | 0.0 | 0.48 Comm | 0.10626 | 0.10626 | 0.10626 | 0.0 | 2.16 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.017302 | 0.017302 | 0.017302 | 0.0 | 0.35 Other | | 0.3217 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 362665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362665 -3.2164112 -3.2164112 5.2441891 -1.5064682 1.0379183 16.201117 -3.2164112 0 362700 -3.216505 -3.216505 -0.15380776 -0.8058979 2.5659961 -2.2215215 -3.216505 0 362800 -3.2165178 -3.2165178 0.013098303 0.19392246 -0.18944536 0.034817799 -3.2165178 0 362900 -3.216518 -3.216518 -0.013829174 0.0076417308 -0.032132746 -0.016996506 -3.216518 0 363000 -3.216518 -3.216518 -3.4413796e-06 -7.0919125e-06 9.38119e-05 -9.7044126e-05 -3.216518 0 363020 -3.216518 -3.216518 1.159469e-07 4.3468129e-06 -2.9213914e-06 -1.0775808e-06 -3.216518 0 Loop time of 4.08051 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 = -3.2164111677 -3.21651796414 -3.21651796414 Force two-norm initial, final = 0.0242852 1.39492e-07 Force max component initial, final = 0.0233932 3.22841e-08 Final line search alpha, max atom move = 0.5 1.61421e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.608 | 3.608 | 3.608 | 0.0 | 88.42 Neigh | 0.021124 | 0.021124 | 0.021124 | 0.0 | 0.52 Comm | 0.1009 | 0.1009 | 0.1009 | 0.0 | 2.47 Output | 0.01642 | 0.01642 | 0.01642 | 0.0 | 0.40 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.02 Other | | 0.3332 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363020 -3.2153116 -3.2153116 4.1797637 -1.2202163 0.81819618 12.941311 -3.2153116 0 363100 -3.2153805 -3.2153805 -0.04577338 0.0035249541 -0.15351835 0.012673256 -3.2153805 0 363200 -3.2153808 -3.2153808 0.041427716 0.065609337 0.0078926048 0.050781206 -3.2153808 0 363300 -3.2153808 -3.2153808 0.00083920557 0.00024224349 0.0010569672 0.001218406 -3.2153808 0 363374 -3.2153808 -3.2153808 1.0030645e-07 4.7516909e-06 -2.8633874e-06 -1.5873842e-06 -3.2153808 0 Loop time of 4.01907 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 = energy tolerance Energy initial, next-to-last, final = -3.21531163185 -3.21538077519 -3.21538077519 Force two-norm initial, final = 0.0193964 1.23611e-07 Force max component initial, final = 0.018693 2.32781e-08 Final line search alpha, max atom move = 1 2.32781e-08 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.557 | 3.557 | 3.557 | 0.0 | 88.50 Neigh | 0.037421 | 0.037421 | 0.037421 | 0.0 | 0.93 Comm | 0.084409 | 0.084409 | 0.084409 | 0.0 | 2.10 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.02 Other | | 0.3392 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363374 -3.2144991 -3.2144991 3.1130676 -0.90200863 0.60217241 9.6390391 -3.2144991 0 363400 -3.2145353 -3.2145353 0.13183987 -0.010976097 0.20930491 0.1971908 -3.2145353 0 363500 -3.2145381 -3.2145381 0.060407682 0.020658358 0.066433164 0.094131524 -3.2145381 0 363600 -3.2145381 -3.2145381 -0.0139359 -0.014194833 -0.0039967206 -0.023616147 -3.2145381 0 363700 -3.2145381 -3.2145381 0.0037939595 0.0011987366 0.0027294036 0.0074537385 -3.2145381 0 363800 -3.2145381 -3.2145381 -0.00024761034 -0.00043489035 -0.00060595752 0.00029801684 -3.2145381 0 363900 -3.2145381 -3.2145381 -1.3483986e-07 -2.4420791e-08 -5.1375253e-07 1.3365373e-07 -3.2145381 0 364000 -3.2145381 -3.2145381 2.5129779e-08 6.2691166e-08 -7.0298949e-08 8.2997121e-08 -3.2145381 0 364092 -3.2145381 -3.2145381 -3.3399417e-11 5.2185776e-11 -8.1324159e-11 -7.1059869e-11 -3.2145381 0 Loop time of 8.11314 on 1 procs for 718 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 = -3.21449911761 -3.21453810923 -3.21453810923 Force two-norm initial, final = 0.0144435 3.4271e-13 Force max component initial, final = 0.0139273 1.17528e-13 Final line search alpha, max atom move = 0.5 5.87641e-14 Iterations, force evaluations = 718 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3392 | 7.3392 | 7.3392 | 0.0 | 90.46 Neigh | 0.019463 | 0.019463 | 0.019463 | 0.0 | 0.24 Comm | 0.17315 | 0.17315 | 0.17315 | 0.0 | 2.13 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0017231 | 0.0017231 | 0.0017231 | 0.0 | 0.02 Other | | 0.5793 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364092 -3.2139631 -3.2139631 2.0578806 -0.59953011 0.39456603 6.3786058 -3.2139631 0 364100 -3.2139747 -3.2139747 0.5635851 0.37085957 0.23622321 1.0836725 -3.2139747 0 364200 -3.2139803 -3.2139803 0.040545644 0.038031074 -0.0086513509 0.092257208 -3.2139803 0 364300 -3.2139804 -3.2139804 0.0048980728 -0.011261546 -0.0019313901 0.027887155 -3.2139804 0 364400 -3.2139804 -3.2139804 0.026098194 0.028257269 0.022189234 0.027848078 -3.2139804 0 364500 -3.2139804 -3.2139804 0.00022930466 0.0015030771 -0.00061370461 -0.00020145854 -3.2139804 0 364600 -3.2139804 -3.2139804 0.00019999187 0.0011462344 -0.00051016597 -3.6092797e-05 -3.2139804 0 364682 -3.2139804 -3.2139804 -4.5469777e-06 -5.0309121e-05 3.3688537e-05 2.9796514e-06 -3.2139804 0 Loop time of 6.42644 on 1 procs for 590 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 = -3.21396305722 -3.2139804438 -3.2139804438 Force two-norm initial, final = 0.00955711 3.75376e-07 Force max component initial, final = 0.00921843 7.33994e-08 Final line search alpha, max atom move = 0.5 3.66997e-08 Iterations, force evaluations = 590 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7669 | 5.7669 | 5.7669 | 0.0 | 89.74 Neigh | 0.017885 | 0.017885 | 0.017885 | 0.0 | 0.28 Comm | 0.16226 | 0.16226 | 0.16226 | 0.0 | 2.52 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0013826 | 0.0013826 | 0.0013826 | 0.0 | 0.02 Other | | 0.4777 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364682 -3.2136949 -3.2136949 1.0296824 -0.30004978 0.19218545 3.1969116 -3.2136949 0 364700 -3.2136989 -3.2136989 0.2700189 0.0008943366 0.35911165 0.45005073 -3.2136989 0 364800 -3.2136994 -3.2136994 -0.0020123294 0.00095135474 -0.0043923815 -0.0025959615 -3.2136994 0 364900 -3.2136994 -3.2136994 0.00039836396 -0.00011052696 0.00079799839 0.00050762046 -3.2136994 0 365000 -3.2136994 -3.2136994 -0.00013878531 -1.6916188e-06 -0.00024179084 -0.00017287347 -3.2136994 0 365037 -3.2136994 -3.2136994 -2.9048157e-09 -7.5927371e-08 2.8756878e-07 -2.2035585e-07 -3.2136994 0 Loop time of 3.99436 on 1 procs for 355 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 = -3.21369493806 -3.21369937989 -3.21369937989 Force two-norm initial, final = 0.00478931 6.43798e-09 Force max component initial, final = 0.00462093 1.62232e-09 Final line search alpha, max atom move = 0.5 8.11162e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6431 | 3.6431 | 3.6431 | 0.0 | 91.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099977 | 0.099977 | 0.099977 | 0.0 | 2.50 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.02 Other | | 0.2502 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365037 -3.21369 -3.21369 0.02930098 -0.014057963 0.0058356587 0.096125244 -3.21369 0 365100 -3.21369 -3.21369 0.00070900459 0.00023332294 0.0015007275 0.00039296331 -3.21369 0 365200 -3.21369 -3.21369 6.99546e-05 0.00012535786 -0.00013079933 0.00021530527 -3.21369 0 365235 -3.21369 -3.21369 2.2338488e-05 3.4528829e-06 4.0522218e-05 2.3040364e-05 -3.21369 0 Loop time of 2.20773 on 1 procs for 198 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 = -3.21369001406 -3.21369001868 -3.21369001868 Force two-norm initial, final = 0.000145694 9.78576e-08 Force max component initial, final = 0.000138954 5.8577e-08 Final line search alpha, max atom move = 0.5 2.92885e-08 Iterations, force evaluations = 198 395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8984 | 1.8984 | 1.8984 | 0.0 | 85.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08115 | 0.08115 | 0.08115 | 0.0 | 3.68 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.02 Other | | 0.2276 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365235 -3.2139486 -3.2139486 -0.9361515 0.27824621 -0.17444408 -2.9122566 -3.2139486 0 365300 -3.2139522 -3.2139522 0.13248824 0.26221494 0.15731797 -0.022068187 -3.2139522 0 365400 -3.2139524 -3.2139524 0.0097319733 0.01752201 0.0085115184 0.0031623913 -3.2139524 0 365500 -3.2139524 -3.2139524 0.022689896 0.018423478 0.066691282 -0.017045073 -3.2139524 0 365600 -3.2139524 -3.2139524 0.0091973229 0.0094515017 0.0024316891 0.015708778 -3.2139524 0 365640 -3.2139524 -3.2139524 0.00066032252 0.0010460148 0.00031041289 0.00062453991 -3.2139524 0 Loop time of 4.56848 on 1 procs for 405 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2139486025 -3.21395240424 -3.21395240424 Force two-norm initial, final = 0.00436262 1.95387e-06 Force max component initial, final = 0.00420982 1.51195e-06 Final line search alpha, max atom move = 1 1.51195e-06 Iterations, force evaluations = 405 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1737 | 4.1737 | 4.1737 | 0.0 | 91.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086991 | 0.086991 | 0.086991 | 0.0 | 1.90 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.02 Other | | 0.3066 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365640 -3.2144752 -3.2144752 -1.8923402 0.54185601 -0.3596781 -5.8591985 -3.2144752 0 365700 -3.2144903 -3.2144903 0.0637128 0.33070448 -0.29622662 0.15666053 -3.2144903 0 365800 -3.2144908 -3.2144908 -0.00028505541 0.016195741 0.0029128765 -0.019963784 -3.2144908 0 365900 -3.2144908 -3.2144908 -0.0077160107 -0.0079070056 -0.0012518299 -0.013989197 -3.2144908 0 366000 -3.2144908 -3.2144908 -0.00031669081 -0.0059634792 0.0067664421 -0.0017530353 -3.2144908 0 366100 -3.2144908 -3.2144908 0.0022605848 0.0028124708 0.0027945206 0.0011747631 -3.2144908 0 366200 -3.2144908 -3.2144908 -0.00025367258 -0.00037818668 -0.00041054697 2.7715913e-05 -3.2144908 0 366300 -3.2144908 -3.2144908 0.0001005957 0.00031499427 0.0002481607 -0.00026136788 -3.2144908 0 366344 -3.2144908 -3.2144908 -1.7401134e-05 -4.4971201e-05 -4.0082201e-05 3.2850001e-05 -3.2144908 0 Loop time of 7.92789 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 = -3.21447515913 -3.21449082383 -3.21449082383 Force two-norm initial, final = 0.00877636 1.29811e-07 Force max component initial, final = 0.00846916 6.49932e-08 Final line search alpha, max atom move = 0.5 3.24966e-08 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1952 | 7.1952 | 7.1952 | 0.0 | 90.76 Neigh | 0.017883 | 0.017883 | 0.017883 | 0.0 | 0.23 Comm | 0.15551 | 0.15551 | 0.15551 | 0.0 | 1.96 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.001729 | 0.001729 | 0.001729 | 0.0 | 0.02 Other | | 0.5573 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366344 -3.215278 -3.215278 -2.8310449 0.78496073 -0.53972945 -8.7383659 -3.215278 0 366400 -3.2153115 -3.2153115 -0.055229984 -0.24843211 -0.25052098 0.33326314 -3.2153115 0 366500 -3.2153132 -3.2153132 0.037763194 -0.053596081 -0.090293215 0.25717888 -3.2153132 0 366600 -3.2153134 -3.2153134 0.040462551 -0.018451225 0.0047723388 0.13506654 -3.2153134 0 366700 -3.2153135 -3.2153135 0.0053506946 -0.015594988 0.014742981 0.016904091 -3.2153135 0 366800 -3.2153135 -3.2153135 0.004014802 -0.013437772 0.024314202 0.0011679758 -3.2153135 0 366900 -3.2153135 -3.2153135 -0.002072639 -0.0031540305 -0.0010273751 -0.0020365112 -3.2153135 0 366960 -3.2153135 -3.2153135 0.00036998697 -1.7417614e-05 0.00074682879 0.00038054974 -3.2153135 0 Loop time of 7.00609 on 1 procs for 616 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 = -3.21527804415 -3.21531347162 -3.21531347162 Force two-norm initial, final = 0.0130873 1.21351e-06 Force max component initial, final = 0.012629 1.07912e-06 Final line search alpha, max atom move = 1 1.07912e-06 Iterations, force evaluations = 616 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3112 | 6.3112 | 6.3112 | 0.0 | 90.08 Neigh | 0.017964 | 0.017964 | 0.017964 | 0.0 | 0.26 Comm | 0.14791 | 0.14791 | 0.14791 | 0.0 | 2.11 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.017756 | 0.017756 | 0.017756 | 0.0 | 0.25 Other | | 0.511 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366960 -3.2163677 -3.2163677 -3.7341019 1.0326058 -0.71337724 -11.521534 -3.2163677 0 367000 -3.2164278 -3.2164278 -0.33723596 -1.0124069 0.10824456 -0.10754551 -3.2164278 0 367100 -3.2164302 -3.2164302 -0.05387012 -0.011060805 -0.083459956 -0.0670896 -3.2164302 0 367200 -3.2164302 -3.2164302 -0.0040841475 -0.0024497514 -0.0097225283 -8.0162817e-05 -3.2164302 0 367300 -3.2164302 -3.2164302 0.00077981874 2.0051368e-05 0.0012599784 0.0010594264 -3.2164302 0 367315 -3.2164302 -3.2164302 -6.1158453e-08 3.0836269e-06 -1.2530738e-06 -2.0140284e-06 -3.2164302 0 Loop time of 4.01738 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 = -3.21636768297 -3.21643024012 -3.21643024012 Force two-norm initial, final = 0.0172577 1.90367e-07 Force max component initial, final = 0.0166475 3.82968e-08 Final line search alpha, max atom move = 0.5 1.91484e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5876 | 3.5876 | 3.5876 | 0.0 | 89.30 Neigh | 0.001559 | 0.001559 | 0.001559 | 0.0 | 0.04 Comm | 0.069656 | 0.069656 | 0.069656 | 0.0 | 1.73 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.02 Other | | 0.3575 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367315 -3.2177516 -3.2177516 -4.6151262 1.2291298 -0.89312804 -14.18138 -3.2177516 0 367400 -3.2178459 -3.2178459 0.48534567 0.93215757 0.66887261 -0.14499317 -3.2178459 0 367500 -3.2178476 -3.2178476 -0.10150656 -0.10466129 -0.18176483 -0.018093546 -3.2178476 0 367600 -3.2178476 -3.2178476 0.07167428 0.10997483 0.075743925 0.029304086 -3.2178476 0 367700 -3.2178476 -3.2178476 -7.212997e-06 -0.00068712766 0.0058185008 -0.0051530122 -3.2178476 0 367800 -3.2178476 -3.2178476 -0.0065805116 -0.0079463655 -0.0043794757 -0.0074156935 -3.2178476 0 367900 -3.2178476 -3.2178476 -0.0012576412 -0.0048685372 -0.0058727078 0.0069683213 -3.2178476 0 368000 -3.2178476 -3.2178476 0.00098317884 0.00094570689 0.00069806259 0.001305767 -3.2178476 0 368100 -3.2178476 -3.2178476 -5.1206025e-05 -0.00036696282 -0.00050540527 0.00071875001 -3.2178476 0 368200 -3.2178476 -3.2178476 1.2810012e-07 -2.6277081e-06 -1.2093169e-05 1.5105177e-05 -3.2178476 0 368262 -3.2178476 -3.2178476 -6.0709718e-08 -5.9596461e-07 -3.9914108e-07 8.1297653e-07 -3.2178476 0 Loop time of 10.6812 on 1 procs for 947 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21775163325 -3.2178476372 -3.2178476372 Force two-norm initial, final = 0.0212404 2.52874e-09 Force max component initial, final = 0.0204847 1.17433e-09 Final line search alpha, max atom move = 1 1.17433e-09 Iterations, force evaluations = 947 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8278 | 9.8278 | 9.8278 | 0.0 | 92.01 Neigh | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.01 Comm | 0.22753 | 0.22753 | 0.22753 | 0.0 | 2.13 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.018682 | 0.018682 | 0.018682 | 0.0 | 0.17 Other | | 0.6052 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368262 -3.2194282 -3.2194282 -5.4054048 1.4083434 -1.0458663 -16.578691 -3.2194282 0 368300 -3.2195528 -3.2195528 0.16899364 1.1466629 -0.92708936 0.28740736 -3.2195528 0 368400 -3.2195611 -3.2195611 0.00012082251 0.072452676 -0.018310446 -0.053779762 -3.2195611 0 368500 -3.2195612 -3.2195612 -0.00072232515 -0.0056050102 0.0061341974 -0.0026961627 -3.2195612 0 368600 -3.2195612 -3.2195612 0.003846369 -0.0015141278 0.0065761009 0.0064771338 -3.2195612 0 368700 -3.2195612 -3.2195612 -6.0888214e-05 -5.3401465e-05 -6.1920554e-05 -6.7342624e-05 -3.2195612 0 368800 -3.2195612 -3.2195612 -1.3334141e-05 -7.0806251e-06 -2.0253469e-05 -1.2668328e-05 -3.2195612 0 368900 -3.2195612 -3.2195612 -2.739574e-07 -1.0383048e-08 -5.1660987e-07 -2.9487927e-07 -3.2195612 0 368966 -3.2195612 -3.2195612 1.687057e-08 -1.2518831e-08 4.8501292e-08 1.4629248e-08 -3.2195612 0 Loop time of 7.94897 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 = -3.21942819876 -3.21956119726 -3.21956119726 Force two-norm initial, final = 0.0248327 1.26803e-10 Force max component initial, final = 0.023939 7.00083e-11 Final line search alpha, max atom move = 0.5 3.50042e-11 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1566 | 7.1566 | 7.1566 | 0.0 | 90.03 Neigh | 0.020115 | 0.020115 | 0.020115 | 0.0 | 0.25 Comm | 0.23407 | 0.23407 | 0.23407 | 0.0 | 2.94 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.019044 | 0.019044 | 0.019044 | 0.0 | 0.24 Other | | 0.5188 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368966 -3.2213743 -3.2213743 -6.0661801 1.5158315 -1.1810308 -18.533341 -3.2213743 0 369000 -3.2215341 -3.2215341 -0.08873927 0.053022969 -0.15045675 -0.16878403 -3.2215341 0 369100 -3.2215422 -3.2215422 0.050594811 0.051317746 0.099877562 0.00058912672 -3.2215422 0 369200 -3.2215422 -3.2215422 0.016436206 -0.00056783671 0.025451824 0.024424631 -3.2215422 0 369300 -3.2215423 -3.2215423 -0.0041540129 -0.0092001365 -0.0056387337 0.0023768316 -3.2215423 0 369400 -3.2215423 -3.2215423 0.002382219 0.003937308 0.0021148959 0.0010944531 -3.2215423 0 369500 -3.2215423 -3.2215423 -3.1855022e-05 -2.4045509e-05 8.219791e-05 -0.00015371747 -3.2215423 0 369600 -3.2215423 -3.2215423 -1.6224602e-05 -2.1740432e-05 -2.3767311e-05 -3.1660619e-06 -3.2215423 0 369616 -3.2215423 -3.2215423 3.2404577e-05 2.1589101e-05 2.7634082e-05 4.7990549e-05 -3.2215423 0 Loop time of 7.34016 on 1 procs for 650 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 = -3.22137430801 -3.22154227972 -3.22154227972 Force two-norm initial, final = 0.0277618 8.59084e-08 Force max component initial, final = 0.0267504 6.92696e-08 Final line search alpha, max atom move = 1 6.92696e-08 Iterations, force evaluations = 650 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4762 | 6.4762 | 6.4762 | 0.0 | 88.23 Neigh | 0.022643 | 0.022643 | 0.022643 | 0.0 | 0.31 Comm | 0.10072 | 0.10072 | 0.10072 | 0.0 | 1.37 Output | 0.016694 | 0.016694 | 0.016694 | 0.0 | 0.23 Modify | 0.017865 | 0.017865 | 0.017865 | 0.0 | 0.24 Other | | 0.706 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 369616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369616 -3.223526 -3.223526 -6.4789645 1.5259896 -1.246451 -19.716432 -3.223526 0 369700 -3.223717 -3.223717 0.016588804 0.013140868 -0.047617083 0.084242628 -3.223717 0 369800 -3.2237175 -3.2237175 0.0034673258 -0.013267608 0.035243688 -0.011574103 -3.2237175 0 369900 -3.2237176 -3.2237176 -0.035549534 -0.023233265 -0.01487447 -0.068540865 -3.2237176 0 370000 -3.2237177 -3.2237177 0.022613594 0.051296231 0.0023965691 0.014147982 -3.2237177 0 370100 -3.2237177 -3.2237177 0.0081318062 0.0088876521 -0.0091813369 0.024689103 -3.2237177 0 370200 -3.2237177 -3.2237177 -0.0069991381 -0.013238346 -0.0031667454 -0.0045923229 -3.2237177 0 370300 -3.2237177 -3.2237177 2.053782e-05 0.0027631621 0.0015437609 -0.0042453095 -3.2237177 0 370400 -3.2237177 -3.2237177 0.0011915074 0.0027293109 8.9939379e-06 0.00083621723 -3.2237177 0 370500 -3.2237177 -3.2237177 0.00021033385 -0.00060961599 0.00033610409 0.00090451347 -3.2237177 0 370600 -3.2237177 -3.2237177 -0.00039965382 -0.00018168557 -0.00063043559 -0.0003868403 -3.2237177 0 370634 -3.2237177 -3.2237177 -7.3689265e-05 -1.6370346e-05 -0.00014727568 -5.7421773e-05 -3.2237177 0 Loop time of 11.3761 on 1 procs for 1018 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22352598694 -3.22371766915 -3.22371766915 Force two-norm initial, final = 0.029533 2.31005e-07 Force max component initial, final = 0.0284452 2.12392e-07 Final line search alpha, max atom move = 1 2.12392e-07 Iterations, force evaluations = 1018 2029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.068 | 10.068 | 10.068 | 0.0 | 88.50 Neigh | 0.022576 | 0.022576 | 0.022576 | 0.0 | 0.20 Comm | 0.2666 | 0.2666 | 0.2666 | 0.0 | 2.34 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.002584 | 0.002584 | 0.002584 | 0.0 | 0.02 Other | | 1.016 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370634 -3.2257538 -3.2257538 -6.4906407 1.389754 -1.2012696 -19.660406 -3.2257538 0 370700 -3.2259397 -3.2259397 0.23011473 -0.52107262 0.18244234 1.0289745 -3.2259397 0 370800 -3.2259448 -3.2259448 0.058572728 0.18304497 -0.19607152 0.18874474 -3.2259448 0 370900 -3.225945 -3.225945 0.057694935 -0.0056743845 0.14057372 0.038185473 -3.225945 0 371000 -3.2259451 -3.2259451 -1.1681822e-05 0.0023169281 0.003229728 -0.0055817015 -3.2259451 0 371100 -3.2259451 -3.2259451 0.02385741 0.023871132 0.024271218 0.023429879 -3.2259451 0 371200 -3.2259451 -3.2259451 4.989623e-06 -5.3386182e-06 -9.5897229e-06 2.989721e-05 -3.2259451 0 371300 -3.2259451 -3.2259451 -2.1378471e-06 -1.9195492e-06 -2.1122723e-06 -2.3817199e-06 -3.2259451 0 371346 -3.2259451 -3.2259451 -2.6444962e-07 -6.0788498e-07 -9.2091388e-08 -9.3372489e-08 -3.2259451 0 Loop time of 8.00688 on 1 procs for 712 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 = -3.2257537575 -3.22594505844 -3.22594505844 Force two-norm initial, final = 0.0294432 1.12732e-09 Force max component initial, final = 0.0283511 8.7609e-10 Final line search alpha, max atom move = 0.5 4.38045e-10 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1564 | 7.1564 | 7.1564 | 0.0 | 89.38 Neigh | 0.020208 | 0.020208 | 0.020208 | 0.0 | 0.25 Comm | 0.23938 | 0.23938 | 0.23938 | 0.0 | 2.99 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.00177 | 0.00177 | 0.00177 | 0.0 | 0.02 Other | | 0.5888 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 371346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371346 -3.2278386 -3.2278386 -5.8929268 1.0578201 -0.98050131 -17.756099 -3.2278386 0 371400 -3.2279839 -3.2279839 -0.6034552 -0.85839296 0.33859937 -1.290572 -3.2279839 0 371500 -3.2279934 -3.2279934 0.12051223 0.63753221 -0.41118942 0.13519391 -3.2279934 0 371600 -3.2279943 -3.2279943 -0.0076686469 -0.070336298 0.070379052 -0.023048694 -3.2279943 0 371700 -3.2279944 -3.2279944 -0.0094135822 -0.0082928441 -0.010453223 -0.0094946793 -3.2279944 0 371800 -3.2279944 -3.2279944 0.016824579 0.027343276 0.0069986662 0.016131794 -3.2279944 0 371900 -3.2279944 -3.2279944 -0.0010963526 0.0028264278 -0.0044997569 -0.0016157287 -3.2279944 0 372000 -3.2279944 -3.2279944 -0.00012372921 0.00034861961 -0.00064227903 -7.7528204e-05 -3.2279944 0 372052 -3.2279944 -3.2279944 2.9148851e-09 -1.7462885e-06 -8.7333607e-07 2.6283693e-06 -3.2279944 0 Loop time of 7.86464 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 = -3.22783862527 -3.22799439844 -3.22799439844 Force two-norm initial, final = 0.0265786 2.45329e-08 Force max component initial, final = 0.0255936 5.89531e-09 Final line search alpha, max atom move = 0.5 2.94766e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1407 | 7.1407 | 7.1407 | 0.0 | 90.79 Neigh | 0.039692 | 0.039692 | 0.039692 | 0.0 | 0.50 Comm | 0.15335 | 0.15335 | 0.15335 | 0.0 | 1.95 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0016124 | 0.0016124 | 0.0016124 | 0.0 | 0.02 Other | | 0.5291 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372052 -3.2294741 -3.2294741 -4.5253199 0.48911592 -0.5343349 -13.530741 -3.2294741 0 372100 -3.2295603 -3.2295603 -0.18489919 0.61632452 -0.7800991 -0.390923 -3.2295603 0 372200 -3.2295632 -3.2295632 0.010371796 -0.03150067 0.030918344 0.031697714 -3.2295632 0 372300 -3.2295632 -3.2295632 0.01197035 0.023164345 -0.0080479964 0.020794702 -3.2295632 0 372400 -3.2295632 -3.2295632 0.0061199005 0.00066006493 0.0089410668 0.0087585697 -3.2295632 0 372500 -3.2295632 -3.2295632 0.00021335277 0.0016826789 -0.0014057132 0.00036309266 -3.2295632 0 372600 -3.2295632 -3.2295632 0.00013063999 6.889901e-05 -0.00050598408 0.00082900505 -3.2295632 0 372700 -3.2295632 -3.2295632 0.00027666651 0.00021240669 0.00014760282 0.00046999002 -3.2295632 0 372763 -3.2295632 -3.2295632 5.9929053e-06 -0.00013292595 0.00014564606 5.2586093e-06 -3.2295632 0 Loop time of 7.98901 on 1 procs for 711 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 = -3.22947406905 -3.22956321788 -3.22956321788 Force two-norm initial, final = 0.0202281 3.05886e-07 Force max component initial, final = 0.0194957 2.09804e-07 Final line search alpha, max atom move = 0.5 1.04902e-07 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1491 | 7.1491 | 7.1491 | 0.0 | 89.49 Neigh | 0.017902 | 0.017902 | 0.017902 | 0.0 | 0.22 Comm | 0.24596 | 0.24596 | 0.24596 | 0.0 | 3.08 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.001688 | 0.001688 | 0.001688 | 0.0 | 0.02 Other | | 0.574 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372763 -3.2303335 -3.2303335 -2.3382751 -0.27040125 0.15090459 -6.8953285 -3.2303335 0 372800 -3.230355 -3.230355 -0.19047824 -0.21472893 -0.28957322 -0.067132571 -3.230355 0 372900 -3.2303561 -3.2303561 0.025726355 -0.046191432 0.059536213 0.063834286 -3.2303561 0 373000 -3.2303561 -3.2303561 0.0085693613 0.01328931 0.0037654058 0.0086533685 -3.2303561 0 373100 -3.2303561 -3.2303561 1.9425714e-05 3.2809963e-05 1.1349399e-05 1.411778e-05 -3.2303561 0 373109 -3.2303561 -3.2303561 -0.00019349659 -0.00023849573 -0.00018920476 -0.00015278928 -3.2303561 0 Loop time of 3.87443 on 1 procs for 346 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 = -3.23033350649 -3.23035607662 -3.23035607662 Force two-norm initial, final = 0.0103095 4.91802e-07 Force max component initial, final = 0.00993234 3.4348e-07 Final line search alpha, max atom move = 1 3.4348e-07 Iterations, force evaluations = 346 691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4555 | 3.4555 | 3.4555 | 0.0 | 89.19 Neigh | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 0.04 Comm | 0.10056 | 0.10056 | 0.10056 | 0.0 | 2.60 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.02 Other | | 0.3158 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373109 -3.2302142 -3.2302142 0.36697074 -1.132026 0.96646199 1.2664762 -3.2302142 0 373200 -3.230215 -3.230215 -0.01653189 0.076311369 -0.031719056 -0.094187982 -3.230215 0 373300 -3.230215 -3.230215 0.0029127599 0.0026152168 0.0037982081 0.0023248548 -3.230215 0 373400 -3.230215 -3.230215 -5.3736347e-06 -9.3674263e-05 9.6398994e-06 6.7913459e-05 -3.230215 0 373417 -3.230215 -3.230215 8.3051043e-05 0.00013536931 6.0521702e-05 5.3262118e-05 -3.230215 0 Loop time of 3.44275 on 1 procs for 308 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23021419538 -3.2302150088 -3.2302150088 Force two-norm initial, final = 0.0028595 2.50235e-07 Force max component initial, final = 0.00182404 1.94979e-07 Final line search alpha, max atom move = 1 1.94979e-07 Iterations, force evaluations = 308 615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1377 | 3.1377 | 3.1377 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069579 | 0.069579 | 0.069579 | 0.0 | 2.02 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.02 Other | | 0.2346 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373417 -3.2291678 -3.2291678 3.0710182 -1.8995987 1.7213838 9.3912695 -3.2291678 0 373500 -3.229206 -3.229206 -0.22406995 -0.46732128 -0.32319438 0.11830582 -3.229206 0 373600 -3.2292066 -3.2292066 -0.049293405 -0.041332454 -0.007144071 -0.099403689 -3.2292066 0 373700 -3.2292066 -3.2292066 0.019729229 0.040299063 0.02908971 -0.010201086 -3.2292066 0 373800 -3.2292066 -3.2292066 -0.00025815628 -0.00020464599 -0.00020937942 -0.00036044343 -3.2292066 0 373900 -3.2292066 -3.2292066 -8.8343804e-05 -0.00026476266 -0.00013848375 0.00013821499 -3.2292066 0 373989 -3.2292066 -3.2292066 1.726634e-05 3.2119671e-05 2.1049205e-05 -1.3698559e-06 -3.2292066 0 Loop time of 6.37338 on 1 procs for 572 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 = -3.22916775391 -3.22920656821 -3.22920656821 Force two-norm initial, final = 0.0145023 5.56215e-08 Force max component initial, final = 0.0135261 4.62749e-08 Final line search alpha, max atom move = 1 4.62749e-08 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.626 | 5.626 | 5.626 | 0.0 | 88.27 Neigh | 0.019407 | 0.019407 | 0.019407 | 0.0 | 0.30 Comm | 0.19679 | 0.19679 | 0.19679 | 0.0 | 3.09 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.017612 | 0.017612 | 0.017612 | 0.0 | 0.28 Other | | 0.5133 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373989 -3.2274769 -3.2274769 5.1680619 -2.4339354 2.2509241 15.687197 -3.2274769 0 374000 -3.2275605 -3.2275605 -0.59830482 -0.41791499 -0.77561277 -0.60138669 -3.2275605 0 374100 -3.227581 -3.227581 -0.066695773 0.18428169 -0.1407603 -0.2436087 -3.227581 0 374200 -3.227581 -3.227581 0.0088368188 0.029040726 -0.01505517 0.012524901 -3.227581 0 374300 -3.2275811 -3.2275811 0.00018653064 0.0009809253 -0.000794919 0.00037358562 -3.2275811 0 374366 -3.2275811 -3.2275811 2.0367426e-06 -4.2454266e-05 -6.0329208e-05 0.0001088937 -3.2275811 0 Loop time of 4.20449 on 1 procs for 377 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 = -3.22747685064 -3.22758105015 -3.22758105015 Force two-norm initial, final = 0.0239029 2.95166e-07 Force max component initial, final = 0.0225978 1.56853e-07 Final line search alpha, max atom move = 0.5 7.84266e-08 Iterations, force evaluations = 377 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7698 | 3.7698 | 3.7698 | 0.0 | 89.66 Neigh | 0.058145 | 0.058145 | 0.058145 | 0.0 | 1.38 Comm | 0.10336 | 0.10336 | 0.10336 | 0.0 | 2.46 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.02 Other | | 0.2722 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374366 -3.2254929 -3.2254929 6.342364 -2.6911789 2.4471188 19.271152 -3.2254929 0 374400 -3.2256396 -3.2256396 0.080713586 -0.075659978 -0.35480588 0.67260661 -3.2256396 0 374500 -3.2256458 -3.2256458 0.18812496 0.47683998 0.077027733 0.010507175 -3.2256458 0 374600 -3.2256462 -3.2256462 -0.05540004 -0.061508544 -0.082919476 -0.021772101 -3.2256462 0 374700 -3.2256463 -3.2256463 0.029687976 0.016711191 0.047060706 0.025292033 -3.2256463 0 374800 -3.2256463 -3.2256463 -0.020830637 -0.017687996 -0.018164168 -0.026639747 -3.2256463 0 374900 -3.2256463 -3.2256463 -0.0028087852 -0.00039702226 0.0021600989 -0.010189432 -3.2256463 0 375000 -3.2256463 -3.2256463 0.002449672 0.0043163607 0.0077813812 -0.0047487261 -3.2256463 0 375100 -3.2256463 -3.2256463 -0.0055238108 -0.011493541 -0.0014521436 -0.0036257479 -3.2256463 0 375200 -3.2256463 -3.2256463 -0.0012926389 -0.0062990006 0.00062196268 0.0017991212 -3.2256463 0 375300 -3.2256463 -3.2256463 0.00010580471 0.00020763312 -9.3175227e-06 0.00011909853 -3.2256463 0 375400 -3.2256463 -3.2256463 8.0008921e-07 1.7286356e-06 8.9743716e-08 5.8188829e-07 -3.2256463 0 375431 -3.2256463 -3.2256463 -1.0060067e-06 -1.0860575e-06 -1.0243436e-06 -9.0761918e-07 -3.2256463 0 Loop time of 11.8465 on 1 procs for 1065 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 = -3.22549294019 -3.2256463024 -3.2256463024 Force two-norm initial, final = 0.0292371 2.58231e-09 Force max component initial, final = 0.0277686 1.56575e-09 Final line search alpha, max atom move = 0.5 7.82877e-10 Iterations, force evaluations = 1065 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.664 | 10.664 | 10.664 | 0.0 | 90.02 Neigh | 0.0061848 | 0.0061848 | 0.0061848 | 0.0 | 0.05 Comm | 0.31925 | 0.31925 | 0.31925 | 0.0 | 2.69 Output | 0.016753 | 0.016753 | 0.016753 | 0.0 | 0.14 Modify | 0.0024462 | 0.0024462 | 0.0024462 | 0.0 | 0.02 Other | | 0.8378 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24941 ave 24941 max 24941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24941 Ave neighs/atom = 215.009 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375431 -3.2243627 -3.2243627 4.0703904 0.86569874 -0.74780721 12.09328 -3.2243627 0 375500 -3.2244227 -3.2244227 0.45253917 0.28263387 0.77168443 0.3032992 -3.2244227 0 375600 -3.2244243 -3.2244243 -0.022127269 -0.0090320289 -0.12055857 0.063208788 -3.2244243 0 375700 -3.2244245 -3.2244245 -0.047366695 0.036088905 -0.043059264 -0.13512973 -3.2244245 0 375800 -3.2244245 -3.2244245 -0.01849706 0.04370172 -0.015622972 -0.083569928 -3.2244245 0 375900 -3.2244245 -3.2244245 -0.0046257613 -0.0080260868 -0.0026320952 -0.003219102 -3.2244245 0 376000 -3.2244245 -3.2244245 0.00075651266 -0.00014273192 0.0012958123 0.0011164576 -3.2244245 0 376100 -3.2244245 -3.2244245 -1.8717075e-05 0.00010123084 -2.526542e-05 -0.00013211665 -3.2244245 0 376138 -3.2244245 -3.2244245 -2.5501164e-06 -2.9467668e-06 -6.1250671e-06 1.4214846e-06 -3.2244245 0 Loop time of 7.9264 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 = -3.2243627132 -3.22442450396 -3.22442450396 Force two-norm initial, final = 0.0181194 1.53101e-07 Force max component initial, final = 0.0174321 3.41924e-08 Final line search alpha, max atom move = 0.5 1.70962e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0967 | 7.0967 | 7.0967 | 0.0 | 89.53 Neigh | 0.037174 | 0.037174 | 0.037174 | 0.0 | 0.47 Comm | 0.26814 | 0.26814 | 0.26814 | 0.0 | 3.38 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0016973 | 0.0016973 | 0.0016973 | 0.0 | 0.02 Other | | 0.5224 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376138 -3.2221966 -3.2221966 7.0076589 -2.3441902 1.9822875 21.384879 -3.2221966 0 376200 -3.2223772 -3.2223772 0.71790671 -0.62707547 1.2765762 1.5042194 -3.2223772 0 376300 -3.2223809 -3.2223809 0.031460246 0.03540175 -0.011190314 0.070169303 -3.2223809 0 376400 -3.2223809 -3.2223809 0.015903805 0.017925368 0.00033183215 0.029454214 -3.2223809 0 376500 -3.222381 -3.222381 0.0051004219 0.003436145 0.0044588083 0.0074063123 -3.222381 0 376600 -3.222381 -3.222381 0.0054314463 0.00044237509 0.0086647594 0.0071872044 -3.222381 0 376700 -3.222381 -3.222381 0.00010638416 0.00010320756 0.00016160644 5.4338487e-05 -3.222381 0 376773 -3.222381 -3.222381 -1.637856e-06 -2.8323656e-06 -1.2603287e-07 -1.9551695e-06 -3.222381 0 Loop time of 7.12924 on 1 procs for 635 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22219662914 -3.22238095274 -3.22238095274 Force two-norm initial, final = 0.0322025 5.24685e-09 Force max component initial, final = 0.0308333 4.08598e-09 Final line search alpha, max atom move = 1 4.08598e-09 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4659 | 6.4659 | 6.4659 | 0.0 | 90.69 Neigh | 0.020896 | 0.020896 | 0.020896 | 0.0 | 0.29 Comm | 0.18021 | 0.18021 | 0.18021 | 0.0 | 2.53 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0017474 | 0.0017474 | 0.0017474 | 0.0 | 0.02 Other | | 0.4603 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376773 -3.2203541 -3.2203541 6.5198446 -2.1842964 1.7899254 19.953905 -3.2203541 0 376800 -3.2204946 -3.2204946 0.95163459 1.3912273 -0.05259072 1.5162672 -3.2204946 0 376900 -3.2205143 -3.2205143 0.10778774 0.033943414 -0.015116775 0.30453659 -3.2205143 0 377000 -3.2205147 -3.2205147 0.066758878 0.17672432 0.054365624 -0.030813315 -3.2205147 0 377100 -3.2205148 -3.2205148 0.019936294 0.019189333 0.029187317 0.011432231 -3.2205148 0 377200 -3.2205148 -3.2205148 -0.0043455125 0.0044536827 -0.0057522919 -0.011737928 -3.2205148 0 377300 -3.2205148 -3.2205148 0.0032825068 0.0040033036 0.0035521971 0.0022920196 -3.2205148 0 377400 -3.2205148 -3.2205148 0.00010414878 -0.00036272608 0.00039757669 0.00027759574 -3.2205148 0 377500 -3.2205148 -3.2205148 2.8757872e-05 2.9823719e-05 4.5823784e-05 1.0626114e-05 -3.2205148 0 377579 -3.2205148 -3.2205148 -1.9451495e-06 -2.3897012e-05 -5.4215198e-06 2.3483083e-05 -3.2205148 0 Loop time of 9.01808 on 1 procs for 806 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 = -3.2203541422 -3.22051477181 -3.22051477181 Force two-norm initial, final = 0.0300314 6.90875e-08 Force max component initial, final = 0.0287824 3.44872e-08 Final line search alpha, max atom move = 1 3.44872e-08 Iterations, force evaluations = 806 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9952 | 7.9952 | 7.9952 | 0.0 | 88.66 Neigh | 0.020888 | 0.020888 | 0.020888 | 0.0 | 0.23 Comm | 0.24567 | 0.24567 | 0.24567 | 0.0 | 2.72 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0019 | 0.0019 | 0.0019 | 0.0 | 0.02 Other | | 0.754 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377579 -3.2187801 -3.2187801 5.7153716 -1.8985982 1.5249237 17.519789 -3.2187801 0 377600 -3.2188842 -3.2188842 0.054877677 -0.69004837 0.2793401 0.5753413 -3.2188842 0 377700 -3.2189024 -3.2189024 -0.47822551 -0.2099774 -0.53949877 -0.68520036 -3.2189024 0 377800 -3.2189046 -3.2189046 0.18859851 0.30466558 0.12793891 0.13319105 -3.2189046 0 377900 -3.2189047 -3.2189047 -0.017318799 -0.088798668 0.022725913 0.014116357 -3.2189047 0 378000 -3.2189048 -3.2189048 0.0094616603 0.0093473197 0.0026493761 0.016388285 -3.2189048 0 378100 -3.2189048 -3.2189048 -1.02182e-05 2.8588142e-06 4.1537297e-06 -3.7667143e-05 -3.2189048 0 378200 -3.2189048 -3.2189048 -7.0514669e-07 -2.5330725e-06 -1.741713e-06 2.1593454e-06 -3.2189048 0 378285 -3.2189048 -3.2189048 1.9983137e-09 -1.3179489e-07 1.4422468e-07 -6.4348479e-09 -3.2189048 0 Loop time of 7.8609 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 = -3.21878012271 -3.21890476456 -3.21890476456 Force two-norm initial, final = 0.0263516 3.89492e-10 Force max component initial, final = 0.0252818 2.08192e-10 Final line search alpha, max atom move = 0.5 1.04096e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0985 | 7.0985 | 7.0985 | 0.0 | 90.30 Neigh | 0.0046709 | 0.0046709 | 0.0046709 | 0.0 | 0.06 Comm | 0.1711 | 0.1711 | 0.1711 | 0.0 | 2.18 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.017848 | 0.017848 | 0.017848 | 0.0 | 0.23 Other | | 0.5685 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378285 -3.2174982 -3.2174982 4.7344609 -1.569209 1.2318237 14.540768 -3.2174982 0 378300 -3.2175736 -3.2175736 1.4822166 0.70040354 2.1693365 1.5769097 -3.2175736 0 378400 -3.2175849 -3.2175849 0.0089408242 0.040417581 -0.02738108 0.013785972 -3.2175849 0 378500 -3.217585 -3.217585 0.01993155 0.050995151 -0.0024773647 0.011276864 -3.217585 0 378600 -3.217585 -3.217585 0.0036299539 0.0025598923 0.011701971 -0.0033720019 -3.217585 0 378700 -3.217585 -3.217585 -0.00013458605 -0.00093238367 5.3734809e-05 0.00047489069 -3.217585 0 378800 -3.217585 -3.217585 -0.00046787092 -0.00067481673 -0.00016818843 -0.00056060761 -3.217585 0 378900 -3.217585 -3.217585 -6.8849549e-06 2.104326e-05 2.0901805e-06 -4.3788305e-05 -3.217585 0 378989 -3.217585 -3.217585 -4.1231782e-06 2.6417986e-06 3.6355016e-07 -1.5374883e-05 -3.217585 0 Loop time of 7.97589 on 1 procs for 704 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 = -3.2174981795 -3.21758501135 -3.21758501135 Force two-norm initial, final = 0.0218608 3.04003e-08 Force max component initial, final = 0.0209909 2.21949e-08 Final line search alpha, max atom move = 0.5 1.10974e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1113 | 7.1113 | 7.1113 | 0.0 | 89.16 Neigh | 0.022352 | 0.022352 | 0.022352 | 0.0 | 0.28 Comm | 0.12413 | 0.12413 | 0.12413 | 0.0 | 1.56 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.018007 | 0.018007 | 0.018007 | 0.0 | 0.23 Other | | 0.6999 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378989 -3.2165108 -3.2165108 3.6862685 -1.2097524 0.93876588 11.329792 -3.2165108 0 379000 -3.2165529 -3.2165529 -0.3517543 -0.19152594 -0.4960485 -0.36768847 -3.2165529 0 379100 -3.216564 -3.216564 -0.039014435 -0.062130921 -0.02592591 -0.028986475 -3.216564 0 379200 -3.2165643 -3.2165643 -0.0074362744 -0.0036000863 -0.020038485 0.0013297485 -3.2165643 0 379300 -3.2165643 -3.2165643 -0.036493428 -0.027846055 -0.033189358 -0.048444872 -3.2165643 0 379400 -3.2165643 -3.2165643 0.010008349 0.016665429 0.0056203337 0.0077392851 -3.2165643 0 379500 -3.2165643 -3.2165643 0.00039304827 0.00038286686 0.00084555184 -4.9273885e-05 -3.2165643 0 379600 -3.2165643 -3.2165643 5.1730117e-05 0.00010178923 0.00053732045 -0.00048391934 -3.2165643 0 379695 -3.2165643 -3.2165643 -5.6607445e-09 -1.5050639e-06 5.8953279e-07 8.9854885e-07 -3.2165643 0 Loop time of 7.93152 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 = -3.2165108191 -3.21656429203 -3.21656429203 Force two-norm initial, final = 0.017026 6.76298e-08 Force max component initial, final = 0.0163608 1.2859e-08 Final line search alpha, max atom move = 0.5 6.42949e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1324 | 7.1324 | 7.1324 | 0.0 | 89.92 Neigh | 0.019403 | 0.019403 | 0.019403 | 0.0 | 0.24 Comm | 0.14311 | 0.14311 | 0.14311 | 0.0 | 1.80 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.001719 | 0.001719 | 0.001719 | 0.0 | 0.02 Other | | 0.6346 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379695 -3.2158125 -3.2158125 2.6219003 -0.84707161 0.65251655 8.0602559 -3.2158125 0 379700 -3.2158302 -3.2158302 -3.0417087 -1.7456276 -0.89533546 -6.4841631 -3.2158302 0 379800 -3.2158399 -3.2158399 -0.086859688 -0.086040999 0.018392665 -0.19293073 -3.2158399 0 379900 -3.21584 -3.21584 -0.0002375234 -0.0011741597 0.00097514809 -0.00051355859 -3.21584 0 379978 -3.21584 -3.21584 0.0001221313 0.00015917699 9.5549537e-05 0.00011166738 -3.21584 0 Loop time of 3.17678 on 1 procs for 283 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 = -3.21581245648 -3.21583995664 -3.21583995664 Force two-norm initial, final = 0.0121075 3.9377e-07 Force max component initial, final = 0.0116425 2.29967e-07 Final line search alpha, max atom move = 1 2.29967e-07 Iterations, force evaluations = 283 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9012 | 2.9012 | 2.9012 | 0.0 | 91.33 Neigh | 0.019415 | 0.019415 | 0.019415 | 0.0 | 0.61 Comm | 0.064147 | 0.064147 | 0.064147 | 0.0 | 2.02 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.02 Other | | 0.1912 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379978 -3.2153957 -3.2153957 1.5717766 -0.50151171 0.38824803 4.8285934 -3.2153957 0 380000 -3.2154048 -3.2154048 0.14445894 0.32448077 0.24190685 -0.1330108 -3.2154048 0 380100 -3.2154057 -3.2154057 -0.083634367 -0.16437156 -0.16829364 0.081762097 -3.2154057 0 380200 -3.2154057 -3.2154057 0.026084268 0.038409132 0.044784215 -0.0049405424 -3.2154057 0 380300 -3.2154057 -3.2154057 -0.0045811341 -0.0055151399 -0.0048699634 -0.0033582991 -3.2154057 0 380400 -3.2154057 -3.2154057 -0.0032772338 -0.0034756261 -0.0063761449 2.0069488e-05 -3.2154057 0 380500 -3.2154057 -3.2154057 0.00058988326 0.00013892757 0.00032944755 0.0013012747 -3.2154057 0 380557 -3.2154057 -3.2154057 -0.00019377131 -0.00029942851 -0.00026363275 -1.8252657e-05 -3.2154057 0 Loop time of 6.40991 on 1 procs for 579 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 = -3.21539569827 -3.21540573601 -3.21540573601 Force two-norm initial, final = 0.00725077 5.78631e-07 Force max component initial, final = 0.00697589 4.32639e-07 Final line search alpha, max atom move = 1 4.32639e-07 Iterations, force evaluations = 579 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6615 | 5.6615 | 5.6615 | 0.0 | 88.32 Neigh | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.02 Comm | 0.1443 | 0.1443 | 0.1443 | 0.0 | 2.25 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.017515 | 0.017515 | 0.017515 | 0.0 | 0.27 Other | | 0.5848 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 380557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380557 -3.215255 -3.215255 0.53738989 -0.16589009 0.13148196 1.6465778 -3.215255 0 380600 -3.2152561 -3.2152561 0.011662205 0.018577654 0.016943275 -0.00053431294 -3.2152561 0 380700 -3.2152562 -3.2152562 0.0056350559 -0.00099315594 0.0052123931 0.012685931 -3.2152562 0 380800 -3.2152562 -3.2152562 2.7490108e-05 -2.8954391e-05 -0.00033225806 0.00044368277 -3.2152562 0 380816 -3.2152562 -3.2152562 3.2150911e-05 0.00028396877 6.3570406e-05 -0.00025108645 -3.2152562 0 Loop time of 2.88811 on 1 procs for 259 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 = -3.21525496786 -3.21525615876 -3.21525615876 Force two-norm initial, final = 0.00247216 5.56843e-07 Force max component initial, final = 0.00237909 4.10316e-07 Final line search alpha, max atom move = 1 4.10316e-07 Iterations, force evaluations = 259 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6508 | 2.6508 | 2.6508 | 0.0 | 91.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062713 | 0.062713 | 0.062713 | 0.0 | 2.17 Output | 0.020477 | 0.020477 | 0.020477 | 0.0 | 0.71 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.02 Other | | 0.1535 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380816 -3.2153884 -3.2153884 -0.47594631 0.14489771 -0.11446429 -1.4582724 -3.2153884 0 380900 -3.2153893 -3.2153893 0.0010490446 -0.0017868822 0.0058432408 -0.00090922488 -3.2153893 0 381000 -3.2153893 -3.2153893 0.00033512188 -0.0011546514 0.00087124648 0.0012887706 -3.2153893 0 381100 -3.2153893 -3.2153893 -4.9157078e-06 6.9432424e-07 -6.8863248e-06 -8.555123e-06 -3.2153893 0 381176 -3.2153893 -3.2153893 -5.9154358e-09 2.4405643e-07 -2.9370714e-07 3.1904407e-08 -3.2153893 0 Loop time of 4.03902 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 = -3.21538841334 -3.21538934935 -3.21538934935 Force two-norm initial, final = 0.00218745 8.70754e-10 Force max component initial, final = 0.0021071 4.24372e-10 Final line search alpha, max atom move = 0.5 2.12186e-10 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6648 | 3.6648 | 3.6648 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067691 | 0.067691 | 0.067691 | 0.0 | 1.68 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.02 Other | | 0.3056 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381176 -3.2157979 -3.2157979 -1.4531007 0.46370902 -0.35480546 -4.4682057 -3.2157979 0 381200 -3.2158063 -3.2158063 0.28236833 0.66378211 0.21728286 -0.033959978 -3.2158063 0 381300 -3.2158069 -3.2158069 0.0025270879 -0.0027900819 0.00099635486 0.0093749906 -3.2158069 0 381400 -3.2158069 -3.2158069 0.0028289558 0.00141087 0.0071401223 -6.4124822e-05 -3.2158069 0 381500 -3.2158069 -3.2158069 -2.7289849e-05 -9.7679687e-06 -3.895887e-05 -3.3142709e-05 -3.2158069 0 381531 -3.2158069 -3.2158069 3.3943353e-09 -2.4082965e-07 -1.1926947e-07 3.7028212e-07 -3.2158069 0 Loop time of 3.99891 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 = -3.21579790944 -3.21580692389 -3.21580692389 Force two-norm initial, final = 0.00670846 2.24256e-09 Force max component initial, final = 0.00645602 5.35012e-10 Final line search alpha, max atom move = 0.5 2.67506e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6388 | 3.6388 | 3.6388 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039174 | 0.039174 | 0.039174 | 0.0 | 0.98 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.02 Other | | 0.3199 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381531 -3.216489 -3.216489 -2.4179727 0.75409213 -0.59721845 -7.4107917 -3.216489 0 381600 -3.216514 -3.216514 0.26106646 0.43417324 0.017446562 0.33157958 -3.216514 0 381700 -3.2165141 -3.2165141 0.058828086 0.021348805 0.080862648 0.074272806 -3.2165141 0 381800 -3.2165142 -3.2165142 0.00070153555 -0.0048799221 0.019227329 -0.0122428 -3.2165142 0 381900 -3.2165142 -3.2165142 3.2812376e-05 0.001355341 -0.0014969675 0.00024006366 -3.2165142 0 382000 -3.2165142 -3.2165142 -1.7198597e-05 7.9650964e-05 -9.6844546e-05 -3.440221e-05 -3.2165142 0 382100 -3.2165142 -3.2165142 6.6669934e-05 0.00013339567 7.455956e-05 -7.9454328e-06 -3.2165142 0 382200 -3.2165142 -3.2165142 -0.000122075 -9.1523529e-05 -0.00014241047 -0.000132291 -3.2165142 0 382235 -3.2165142 -3.2165142 1.3302554e-06 8.6686885e-06 -6.1238983e-06 1.4459761e-06 -3.2165142 0 Loop time of 7.96577 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 = -3.21648896107 -3.2165141542 -3.2165141542 Force two-norm initial, final = 0.0111257 3.1823e-08 Force max component initial, final = 0.0107065 1.25213e-08 Final line search alpha, max atom move = 0.5 6.26067e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1517 | 7.1517 | 7.1517 | 0.0 | 89.78 Neigh | 0.017861 | 0.017861 | 0.017861 | 0.0 | 0.22 Comm | 0.18396 | 0.18396 | 0.18396 | 0.0 | 2.31 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0016789 | 0.0016789 | 0.0016789 | 0.0 | 0.02 Other | | 0.6103 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382235 -3.2174687 -3.2174687 -3.3468547 1.0360419 -0.83345287 -10.243153 -3.2174687 0 382300 -3.2175171 -3.2175171 -0.13789361 -0.13675009 -0.15355299 -0.12337774 -3.2175171 0 382400 -3.2175176 -3.2175176 -0.0018041886 0.0025163874 0.0087568796 -0.016685833 -3.2175176 0 382500 -3.2175176 -3.2175176 0.013222235 0.0030184235 0.0091175873 0.027530693 -3.2175176 0 382600 -3.2175176 -3.2175176 -0.00044715059 0.00089400892 -0.00091424121 -0.0013212195 -3.2175176 0 382631 -3.2175176 -3.2175176 0.00056235747 0.00027632321 0.00091853259 0.00049221661 -3.2175176 0 Loop time of 4.53033 on 1 procs for 396 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 = -3.21746874216 -3.21751764129 -3.21751764129 Force two-norm initial, final = 0.0153796 1.73886e-06 Force max component initial, final = 0.0147957 1.32646e-06 Final line search alpha, max atom move = 1 1.32646e-06 Iterations, force evaluations = 396 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0499 | 4.0499 | 4.0499 | 0.0 | 89.40 Neigh | 0.001616 | 0.001616 | 0.001616 | 0.0 | 0.04 Comm | 0.12006 | 0.12006 | 0.12006 | 0.0 | 2.65 Output | 0.016508 | 0.016508 | 0.016508 | 0.0 | 0.36 Modify | 0.01722 | 0.01722 | 0.01722 | 0.0 | 0.38 Other | | 0.325 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382631 -3.2187414 -3.2187414 -4.2200605 1.3158217 -1.0674651 -12.908538 -3.2187414 0 382700 -3.2188183 -3.2188183 0.25636264 0.52142052 0.068709871 0.17895753 -3.2188183 0 382800 -3.2188203 -3.2188203 0.083502341 0.050854306 0.15864558 0.041007135 -3.2188203 0 382900 -3.2188203 -3.2188203 0.10980245 0.12206965 0.090084139 0.11725355 -3.2188203 0 383000 -3.2188203 -3.2188203 0.0027544496 -0.001930961 0.0090616501 0.0011326598 -3.2188203 0 383100 -3.2188203 -3.2188203 3.467859e-05 8.5475666e-05 -6.3083811e-06 2.4868485e-05 -3.2188203 0 383200 -3.2188203 -3.2188203 3.3855502e-05 -8.2219835e-05 5.3697264e-05 0.00013008908 -3.2188203 0 383300 -3.2188203 -3.2188203 3.2366726e-07 4.3605434e-07 1.4909693e-06 -9.5602189e-07 -3.2188203 0 383337 -3.2188203 -3.2188203 -2.4673295e-10 -3.5598476e-08 5.2803998e-08 -1.794572e-08 -3.2188203 0 Loop time of 8.01263 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 = -3.21874141728 -3.21882031846 -3.21882031846 Force two-norm initial, final = 0.0193883 7.50191e-10 Force max component initial, final = 0.018641 1.72415e-10 Final line search alpha, max atom move = 0.5 8.62076e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2724 | 7.2724 | 7.2724 | 0.0 | 90.76 Neigh | 0.0015802 | 0.0015802 | 0.0015802 | 0.0 | 0.02 Comm | 0.1731 | 0.1731 | 0.1731 | 0.0 | 2.16 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0017161 | 0.0017161 | 0.0017161 | 0.0 | 0.02 Other | | 0.5635 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 383337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383337 -3.220302 -3.220302 -5.0143009 1.5608851 -1.294218 -15.30957 -3.220302 0 383400 -3.2204062 -3.2204062 0.34253911 -0.40847078 1.4871438 -0.051055672 -3.2204062 0 383500 -3.2204133 -3.2204133 0.07016077 0.33094623 0.28112154 -0.40158546 -3.2204133 0 383600 -3.2204143 -3.2204143 -0.079803622 0.06365863 -0.27104815 -0.032021342 -3.2204143 0 383700 -3.2204145 -3.2204145 0.048679524 -0.0020833784 0.030588039 0.11753391 -3.2204145 0 383800 -3.2204145 -3.2204145 0.024674935 0.048051497 0.029863986 -0.0038906776 -3.2204145 0 383854 -3.2204145 -3.2204145 0.00054246422 -3.9439432e-05 0.00091235749 0.00075447461 -3.2204145 0 Loop time of 5.87945 on 1 procs for 517 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 = -3.22030203075 -3.22041449902 -3.22041449902 Force two-norm initial, final = 0.0230026 1.7666e-06 Force max component initial, final = 0.0221011 1.31666e-06 Final line search alpha, max atom move = 1 1.31666e-06 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3057 | 5.3057 | 5.3057 | 0.0 | 90.24 Neigh | 0.019488 | 0.019488 | 0.019488 | 0.0 | 0.33 Comm | 0.14187 | 0.14187 | 0.14187 | 0.0 | 2.41 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.02 Other | | 0.411 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383854 -3.2221235 -3.2221235 -5.6642266 1.7647424 -1.5021343 -17.255288 -3.2221235 0 383900 -3.2222534 -3.2222534 -1.0030289 -2.4045335 -1.3837046 0.7791515 -3.2222534 0 384000 -3.222267 -3.222267 -0.52017564 -0.82816454 -0.15955567 -0.57280671 -3.222267 0 384100 -3.2222679 -3.2222679 0.096629193 0.026684547 0.18259955 0.080603478 -3.2222679 0 384200 -3.2222679 -3.2222679 -0.034894797 -0.055510912 -0.014556991 -0.034616487 -3.2222679 0 384300 -3.2222679 -3.2222679 0.0050539766 0.020432313 0.047002119 -0.052272502 -3.2222679 0 384400 -3.222268 -3.222268 0.0025800298 -0.0014794282 0.0051622606 0.0040572572 -3.222268 0 384500 -3.222268 -3.222268 -0.0003991295 -1.6383404e-05 -0.00080460299 -0.00037640211 -3.222268 0 384560 -3.222268 -3.222268 1.1222842e-06 2.4105049e-06 -4.983507e-07 1.4546985e-06 -3.222268 0 Loop time of 8.03597 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 = -3.22212345312 -3.22226795069 -3.22226795069 Force two-norm initial, final = 0.0259378 7.9075e-08 Force max component initial, final = 0.0249007 1.61207e-08 Final line search alpha, max atom move = 0.5 8.06036e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2437 | 7.2437 | 7.2437 | 0.0 | 90.14 Neigh | 0.019501 | 0.019501 | 0.019501 | 0.0 | 0.24 Comm | 0.16915 | 0.16915 | 0.16915 | 0.0 | 2.10 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0017264 | 0.0017264 | 0.0017264 | 0.0 | 0.02 Other | | 0.6017 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384560 -3.2241387 -3.2241387 -6.0580122 1.8954251 -1.6568031 -18.412659 -3.2241387 0 384600 -3.2242838 -3.2242838 0.59243362 0.38142609 2.5583848 -1.16251 -3.2242838 0 384700 -3.2243014 -3.2243014 0.18542686 -0.47355624 0.46881163 0.56102517 -3.2243014 0 384800 -3.2243044 -3.2243044 -0.21727116 -0.24670464 -0.15063864 -0.25447021 -3.2243044 0 384900 -3.2243046 -3.2243046 0.035544219 0.104641 -0.0016466342 0.0036382968 -3.2243046 0 385000 -3.2243047 -3.2243047 0.033277156 0.068663152 0.010157615 0.021010702 -3.2243047 0 385100 -3.2243047 -3.2243047 0.0097807135 0.026106734 0.0076363653 -0.0044009586 -3.2243047 0 385200 -3.2243047 -3.2243047 -0.00018581963 -0.00071685667 0.00092027262 -0.00076087484 -3.2243047 0 385273 -3.2243047 -3.2243047 3.140833e-05 5.0706182e-05 5.5578331e-05 -1.2059523e-05 -3.2243047 0 Loop time of 8.09019 on 1 procs for 713 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22413868891 -3.22430467948 -3.22430467948 Force two-norm initial, final = 0.0276943 1.30769e-07 Force max component initial, final = 0.0265599 8.01416e-08 Final line search alpha, max atom move = 0.5 4.00708e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3854 | 7.3854 | 7.3854 | 0.0 | 91.29 Neigh | 0.021062 | 0.021062 | 0.021062 | 0.0 | 0.26 Comm | 0.17239 | 0.17239 | 0.17239 | 0.0 | 2.13 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.02 Other | | 0.5094 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 385273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385273 -3.2262158 -3.2262158 -6.0383083 1.9085814 -1.705526 -18.31798 -3.2262158 0 385300 -3.2263542 -3.2263542 -2.2201242 -3.4636437 -2.6190417 -0.57768716 -3.2263542 0 385400 -3.226376 -3.226376 0.13409531 -0.13917032 1.1195325 -0.57807628 -3.226376 0 385500 -3.2263803 -3.2263803 0.28265534 0.041674617 0.42658759 0.37970381 -3.2263803 0 385600 -3.2263807 -3.2263807 -0.007073018 0.071148479 -0.0061846637 -0.086182869 -3.2263807 0 385700 -3.2263807 -3.2263807 -0.022233601 -0.0019657932 -0.015352058 -0.04938295 -3.2263807 0 385800 -3.2263808 -3.2263808 -0.0054330469 -0.0079964162 -0.0054668356 -0.002835889 -3.2263808 0 385847 -3.2263808 -3.2263808 -4.8475333e-05 3.8317028e-05 0.00014991314 -0.00033365616 -3.2263808 0 Loop time of 6.47283 on 1 procs for 574 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22621575343 -3.22638075252 -3.22638075252 Force two-norm initial, final = 0.0275723 6.63204e-07 Force max component initial, final = 0.026412 4.81116e-07 Final line search alpha, max atom move = 1 4.81116e-07 Iterations, force evaluations = 574 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8369 | 5.8369 | 5.8369 | 0.0 | 90.18 Neigh | 0.021073 | 0.021073 | 0.021073 | 0.0 | 0.33 Comm | 0.24651 | 0.24651 | 0.24651 | 0.0 | 3.81 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.017568 | 0.017568 | 0.017568 | 0.0 | 0.27 Other | | 0.3505 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 385847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385847 -3.2281349 -3.2281349 -5.4239691 1.7347302 -1.6070315 -16.399606 -3.2281349 0 385900 -3.2282557 -3.2282557 -0.93382818 -0.13944919 -1.9238501 -0.73818521 -3.2282557 0 386000 -3.2282648 -3.2282648 -0.038508388 -0.52186259 0.48698613 -0.080648701 -3.2282648 0 386100 -3.2282665 -3.2282665 0.10791909 0.22373444 -0.0040136914 0.1040365 -3.2282665 0 386200 -3.2282666 -3.2282666 0.012524993 -0.10414207 0.014420531 0.12729651 -3.2282666 0 386300 -3.2282667 -3.2282667 0.021333105 0.042751083 -0.048677191 0.069925424 -3.2282667 0 386400 -3.2282667 -3.2282667 -0.0010922537 -0.0021628633 0.00079337761 -0.0019072754 -3.2282667 0 386500 -3.2282667 -3.2282667 6.3918592e-05 0.00021022168 -0.0003216927 0.0003032268 -3.2282667 0 386570 -3.2282667 -3.2282667 -2.8692022e-05 1.2164279e-05 -5.5028918e-05 -4.3211428e-05 -3.2282667 0 Loop time of 8.11354 on 1 procs for 723 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 = -3.22813486203 -3.22826666969 -3.22826666969 Force two-norm initial, final = 0.0247085 1.12264e-07 Force max component initial, final = 0.0236363 7.92901e-08 Final line search alpha, max atom move = 1 7.92901e-08 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3102 | 7.3102 | 7.3102 | 0.0 | 90.10 Neigh | 0.019472 | 0.019472 | 0.019472 | 0.0 | 0.24 Comm | 0.18542 | 0.18542 | 0.18542 | 0.0 | 2.29 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.02 Other | | 0.5966 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386570 -3.2295917 -3.2295917 -4.0071483 1.3428271 -1.2646945 -12.099577 -3.2295917 0 386600 -3.2296555 -3.2296555 -0.44166286 -0.90296003 0.039068247 -0.46109681 -3.2296555 0 386700 -3.2296625 -3.2296625 -0.031475568 -0.1053112 0.18520785 -0.17432335 -3.2296625 0 386800 -3.2296627 -3.2296627 -0.027560754 0.022389372 -0.058398115 -0.04667352 -3.2296627 0 386900 -3.2296627 -3.2296627 0.0056566509 0.0061804946 -0.0020586556 0.012848114 -3.2296627 0 387000 -3.2296627 -3.2296627 0.0031399636 -0.007603679 0.0091463544 0.0078772154 -3.2296627 0 387100 -3.2296627 -3.2296627 -2.2216146e-05 -1.7558705e-06 -1.3369544e-05 -5.1523025e-05 -3.2296627 0 387117 -3.2296627 -3.2296627 -1.1821537e-05 9.6809347e-06 -2.3133374e-05 -2.2012173e-05 -3.2296627 0 Loop time of 6.14682 on 1 procs for 547 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 = -3.22959174077 -3.22966268129 -3.22966268129 Force two-norm initial, final = 0.0182593 7.11326e-08 Force max component initial, final = 0.0174327 3.33239e-08 Final line search alpha, max atom move = 0.5 1.66619e-08 Iterations, force evaluations = 547 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5635 | 5.5635 | 5.5635 | 0.0 | 90.51 Neigh | 0.001559 | 0.001559 | 0.001559 | 0.0 | 0.03 Comm | 0.12612 | 0.12612 | 0.12612 | 0.0 | 2.05 Output | 0.021209 | 0.021209 | 0.021209 | 0.0 | 0.35 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.02 Other | | 0.4333 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387117 -3.2302641 -3.2302641 -1.790534 0.71294649 -0.67013627 -5.4144124 -3.2302641 0 387200 -3.2302778 -3.2302778 -0.035132335 0.050823617 -0.057131502 -0.099089122 -3.2302778 0 387300 -3.230278 -3.230278 -0.0052058796 -0.0084577451 -0.0094652401 0.0023053463 -3.230278 0 387400 -3.230278 -3.230278 -0.00082262316 -0.0024993439 0.00098263102 -0.00095115661 -3.230278 0 387500 -3.230278 -3.230278 8.1781268e-05 0.00011027424 0.00013106327 4.0062992e-06 -3.230278 0 387520 -3.230278 -3.230278 0.00028163272 0.00018528907 0.00068273349 -2.3124396e-05 -3.230278 0 Loop time of 4.54735 on 1 procs for 403 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 = -3.23026412056 -3.23027797138 -3.23027797138 Force two-norm initial, final = 0.00820839 1.02577e-06 Force max component initial, final = 0.00779903 9.83353e-07 Final line search alpha, max atom move = 1 9.83353e-07 Iterations, force evaluations = 403 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.097 | 4.097 | 4.097 | 0.0 | 90.10 Neigh | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.03 Comm | 0.13529 | 0.13529 | 0.13529 | 0.0 | 2.98 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.017173 | 0.017173 | 0.017173 | 0.0 | 0.38 Other | | 0.2961 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24960 ave 24960 max 24960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24960 Ave neighs/atom = 215.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387520 -3.229956 -3.229956 0.95588134 -0.097684135 0.10389797 2.8614302 -3.229956 0 387600 -3.2299597 -3.2299597 -0.0083522475 -0.063690182 0.0041354972 0.034497943 -3.2299597 0 387700 -3.2299597 -3.2299597 -0.0028931502 -0.0031415215 -0.001651522 -0.0038864069 -3.2299597 0 387800 -3.2299597 -3.2299597 -3.1608655e-05 -3.1918208e-05 -6.4148136e-05 1.2403793e-06 -3.2299597 0 387812 -3.2299597 -3.2299597 -7.8704746e-06 -2.6712683e-06 1.919965e-05 -4.0139806e-05 -3.2299597 0 Loop time of 3.27453 on 1 procs for 292 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 = -3.22995599486 -3.22995971286 -3.22995971286 Force two-norm initial, final = 0.0042784 8.78875e-08 Force max component initial, final = 0.00412123 5.78112e-08 Final line search alpha, max atom move = 1 5.78112e-08 Iterations, force evaluations = 292 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9661 | 2.9661 | 2.9661 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084303 | 0.084303 | 0.084303 | 0.0 | 2.57 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.016946 | 0.016946 | 0.016946 | 0.0 | 0.52 Other | | 0.2071 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24965 ave 24965 max 24965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24965 Ave neighs/atom = 215.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387812 -3.2287263 -3.2287263 3.6667562 -0.9267268 0.87972591 11.047269 -3.2287263 0 387900 -3.2287782 -3.2287782 0.22192163 -0.15427318 0.2647 0.55533807 -3.2287782 0 388000 -3.2287793 -3.2287793 -0.008409258 0.087247948 -0.018316365 -0.094159357 -3.2287793 0 388100 -3.2287794 -3.2287794 -0.04931069 -0.059537468 -0.088429419 3.4816746e-05 -3.2287794 0 388200 -3.2287794 -3.2287794 0.0027307903 -2.3402961e-05 0.008136696 7.9077905e-05 -3.2287794 0 388300 -3.2287794 -3.2287794 0.0021445918 -0.0025849706 0.0097490326 -0.00073028652 -3.2287794 0 388400 -3.2287794 -3.2287794 0.00014436493 -0.00026220537 0.00085279574 -0.00015749557 -3.2287794 0 388500 -3.2287794 -3.2287794 -7.0476299e-06 -1.837736e-05 1.4310341e-05 -1.7075871e-05 -3.2287794 0 388518 -3.2287794 -3.2287794 -6.3130846e-09 -4.5688202e-09 6.1345506e-08 -7.571594e-08 -3.2287794 0 Loop time of 7.96327 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 = -3.22872630506 -3.22877942333 -3.22877942333 Force two-norm initial, final = 0.0166011 1.69713e-08 Force max component initial, final = 0.0159119 3.74979e-09 Final line search alpha, max atom move = 0.5 1.87489e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.279 | 7.279 | 7.279 | 0.0 | 91.41 Neigh | 0.037206 | 0.037206 | 0.037206 | 0.0 | 0.47 Comm | 0.1524 | 0.1524 | 0.1524 | 0.0 | 1.91 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0015414 | 0.0015414 | 0.0015414 | 0.0 | 0.02 Other | | 0.4928 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388518 -3.2268641 -3.2268641 5.7648348 -1.6078988 1.4679726 17.434431 -3.2268641 0 388600 -3.2269899 -3.2269899 -0.39643126 -0.77296238 -0.65143202 0.23510061 -3.2269899 0 388700 -3.2269909 -3.2269909 -0.060902254 -0.019216979 0.03805062 -0.2015404 -3.2269909 0 388800 -3.2269912 -3.2269912 0.018520165 -0.10845436 0.072023909 0.091990943 -3.2269912 0 388900 -3.2269914 -3.2269914 -0.11790309 -0.31551636 -0.11666842 0.078475508 -3.2269914 0 389000 -3.2269914 -3.2269914 -0.003385336 -0.0016249591 -0.0078788255 -0.00065222325 -3.2269914 0 389100 -3.2269914 -3.2269914 -0.00015939399 -6.0664584e-05 -0.00012245455 -0.00029506282 -3.2269914 0 389200 -3.2269914 -3.2269914 -1.2618981e-05 -2.0599439e-05 1.3126868e-06 -1.8570191e-05 -3.2269914 0 389224 -3.2269914 -3.2269914 1.0836579e-08 -4.741092e-07 -1.1284523e-07 6.1946417e-07 -3.2269914 0 Loop time of 7.94853 on 1 procs for 706 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 = -3.22686410336 -3.22699141947 -3.22699141947 Force two-norm initial, final = 0.0262162 9.23862e-09 Force max component initial, final = 0.0251168 2.49904e-09 Final line search alpha, max atom move = 0.5 1.24952e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2514 | 7.2514 | 7.2514 | 0.0 | 91.23 Neigh | 0.0046692 | 0.0046692 | 0.0046692 | 0.0 | 0.06 Comm | 0.20125 | 0.20125 | 0.20125 | 0.0 | 2.53 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.017783 | 0.017783 | 0.017783 | 0.0 | 0.22 Other | | 0.4732 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389224 -3.2247249 -3.2247249 6.9303918 -2.0493258 1.7799254 21.060576 -3.2247249 0 389300 -3.2249029 -3.2249029 -0.46546538 -1.1570406 -0.61484343 0.37548788 -3.2249029 0 389400 -3.224906 -3.224906 -0.087050504 -0.025598142 -0.14771352 -0.087839854 -3.224906 0 389500 -3.2249061 -3.2249061 0.0081023716 0.034961829 -0.018921707 0.008266992 -3.2249061 0 389600 -3.2249061 -3.2249061 -0.00698443 -0.0072452052 -0.0073698552 -0.0063382295 -3.2249061 0 389700 -3.2249061 -3.2249061 0.00011870876 0.0081955163 -0.0065248714 -0.0013145187 -3.2249061 0 389800 -3.2249062 -3.2249062 0.0061375197 0.015276153 -0.0015341684 0.0046705748 -3.2249062 0 389900 -3.2249062 -3.2249062 0.0042836882 0.0043770919 0.0036896442 0.0047843284 -3.2249062 0 389991 -3.2249062 -3.2249062 8.729382e-06 9.2733805e-05 1.8698209e-05 -8.5243868e-05 -3.2249062 0 Loop time of 8.69267 on 1 procs for 767 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 = -3.22472490607 -3.22490615104 -3.22490615104 Force two-norm initial, final = 0.031673 2.01616e-07 Force max component initial, final = 0.0303506 1.33712e-07 Final line search alpha, max atom move = 1 1.33712e-07 Iterations, force evaluations = 767 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7428 | 7.7428 | 7.7428 | 0.0 | 89.07 Neigh | 0.03731 | 0.03731 | 0.03731 | 0.0 | 0.43 Comm | 0.19044 | 0.19044 | 0.19044 | 0.0 | 2.19 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.018119 | 0.018119 | 0.018119 | 0.0 | 0.21 Other | | 0.7038 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389991 -3.2225892 -3.2225892 7.2344253 -2.212331 1.8332833 22.082324 -3.2225892 0 390000 -3.2227394 -3.2227394 2.6951674 13.58596 -3.6393625 -1.8610953 -3.2227394 0 390100 -3.2227845 -3.2227845 -0.27752658 -0.14217351 -0.74688428 0.056478044 -3.2227845 0 390200 -3.2227853 -3.2227853 0.32259602 0.3545528 0.24758838 0.36564687 -3.2227853 0 390300 -3.2227856 -3.2227856 -0.019627543 -0.053030247 0.092149953 -0.098002335 -3.2227856 0 390400 -3.2227857 -3.2227857 0.014913238 0.0069466992 0.056852683 -0.019059667 -3.2227857 0 390500 -3.2227857 -3.2227857 -0.00031641803 2.3264491e-05 -0.00036279784 -0.00060972074 -3.2227857 0 390547 -3.2227857 -3.2227857 -0.0002278537 -0.00051358258 -0.00040536794 0.00023538943 -3.2227857 0 Loop time of 6.26636 on 1 procs for 556 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22258918592 -3.22278574178 -3.22278574178 Force two-norm initial, final = 0.0332016 1.00603e-06 Force max component initial, final = 0.0318359 7.4084e-07 Final line search alpha, max atom move = 1 7.4084e-07 Iterations, force evaluations = 556 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.611 | 5.611 | 5.611 | 0.0 | 89.54 Neigh | 0.020159 | 0.020159 | 0.020159 | 0.0 | 0.32 Comm | 0.12689 | 0.12689 | 0.12689 | 0.0 | 2.03 Output | 0.016585 | 0.016585 | 0.016585 | 0.0 | 0.26 Modify | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 0.02 Other | | 0.4904 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 390547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390547 -3.2206266 -3.2206266 6.9109517 -2.1437393 1.7244103 21.152184 -3.2206266 0 390600 -3.2207967 -3.2207967 -1.6819375 -0.35744072 -1.4168783 -3.2714933 -3.2207967 0 390700 -3.2208062 -3.2208062 0.04659622 -0.012165344 -0.015792859 0.16774686 -3.2208062 0 390800 -3.2208063 -3.2208063 0.010749928 0.042472057 0.018950323 -0.029172596 -3.2208063 0 390900 -3.2208063 -3.2208063 0.00071978806 0.039424637 -0.019778347 -0.017486926 -3.2208063 0 391000 -3.2208063 -3.2208063 -0.00032384529 -0.0001166425 0.00021235772 -0.0010672511 -3.2208063 0 391100 -3.2208063 -3.2208063 -0.00010144374 -0.00027590838 0.00020696263 -0.00023538547 -3.2208063 0 391103 -3.2208063 -3.2208063 5.7597266e-05 0.00029615674 9.1850978e-06 -0.00013255004 -3.2208063 0 Loop time of 6.2382 on 1 procs for 556 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22062661648 -3.22080631153 -3.22080631153 Force two-norm initial, final = 0.0317908 4.82082e-07 Force max component initial, final = 0.0305082 4.27378e-07 Final line search alpha, max atom move = 1 4.27378e-07 Iterations, force evaluations = 556 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5481 | 5.5481 | 5.5481 | 0.0 | 88.94 Neigh | 0.0046968 | 0.0046968 | 0.0046968 | 0.0 | 0.08 Comm | 0.14437 | 0.14437 | 0.14437 | 0.0 | 2.31 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.02 Other | | 0.5396 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391103 -3.2189207 -3.2189207 6.1766368 -1.9480672 1.5113303 18.966647 -3.2189207 0 391200 -3.2190624 -3.2190624 -0.055352337 -0.36216079 0.69757326 -0.50146948 -3.2190624 0 391300 -3.2190656 -3.2190656 -0.077673337 -0.054327557 -0.18936194 0.010669489 -3.2190656 0 391400 -3.2190659 -3.2190659 0.0745389 0.088427605 0.046352311 0.088836782 -3.2190659 0 391500 -3.2190659 -3.2190659 0.0048852886 0.016596091 -0.041887743 0.039947518 -3.2190659 0 391600 -3.2190659 -3.2190659 -0.0019590918 -0.0019583202 -0.0012853717 -0.0026335834 -3.2190659 0 391700 -3.2190659 -3.2190659 6.4481249e-05 -0.00022525406 0.00050775505 -8.9057244e-05 -3.2190659 0 391800 -3.2190659 -3.2190659 7.9826923e-05 8.6324687e-05 8.3201203e-05 6.9954878e-05 -3.2190659 0 391813 -3.2190659 -3.2190659 -3.6156035e-08 4.2910001e-06 -5.4205764e-06 1.0211081e-06 -3.2190659 0 Loop time of 8.23757 on 1 procs for 710 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 = -3.21892073803 -3.21906594409 -3.21906594409 Force two-norm initial, final = 0.0284973 1.54105e-08 Force max component initial, final = 0.0273679 7.82441e-09 Final line search alpha, max atom move = 0.5 3.9122e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2904 | 7.2904 | 7.2904 | 0.0 | 88.50 Neigh | 0.053539 | 0.053539 | 0.053539 | 0.0 | 0.65 Comm | 0.2508 | 0.2508 | 0.2508 | 0.0 | 3.04 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.017883 | 0.017883 | 0.017883 | 0.0 | 0.22 Other | | 0.6247 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391813 -3.2175042 -3.2175042 5.2372962 -1.6509936 1.2550751 16.107807 -3.2175042 0 391900 -3.2176033 -3.2176033 -0.62006751 -0.81048387 -0.10222465 -0.94749401 -3.2176033 0 392000 -3.2176082 -3.2176082 -0.12346106 -0.26862017 -0.18125775 0.079494731 -3.2176082 0 392100 -3.2176094 -3.2176094 -0.16128636 -0.13218568 -0.19758772 -0.15408568 -3.2176094 0 392200 -3.21761 -3.21761 -0.032845183 -0.080937892 -0.01290347 -0.0046941876 -3.21761 0 392300 -3.21761 -3.21761 -0.0022723152 0.0039030951 -0.0039323634 -0.0067876774 -3.21761 0 392400 -3.21761 -3.21761 -0.0006012419 -0.0026313439 -0.00032799929 0.0011556175 -3.21761 0 392500 -3.21761 -3.21761 -0.00018329198 0.00030652994 -0.00023528307 -0.00062112281 -3.21761 0 392600 -3.21761 -3.21761 0.00015521776 0.00017437496 0.00018499851 0.00010627979 -3.21761 0 392688 -3.21761 -3.21761 -2.8478158e-05 1.1670339e-05 -0.00012533791 2.8233098e-05 -3.21761 0 Loop time of 9.62209 on 1 procs for 875 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 = -3.21750420704 -3.21760999102 -3.21760999102 Force two-norm initial, final = 0.024192 1.95515e-07 Force max component initial, final = 0.0232521 1.80987e-07 Final line search alpha, max atom move = 1 1.80987e-07 Iterations, force evaluations = 875 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7224 | 8.7224 | 8.7224 | 0.0 | 90.65 Neigh | 0.004812 | 0.004812 | 0.004812 | 0.0 | 0.05 Comm | 0.2255 | 0.2255 | 0.2255 | 0.0 | 2.34 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.034401 | 0.034401 | 0.034401 | 0.0 | 0.36 Other | | 0.6346 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392688 -3.2163835 -3.2163835 4.1970751 -1.327163 0.98646986 12.931918 -3.2163835 0 392700 -3.216438 -3.216438 -0.33064756 -0.98183197 0.11150211 -0.1216128 -3.216438 0 392800 -3.2164523 -3.2164523 0.20512907 0.20636949 0.14661389 0.26240383 -3.2164523 0 392900 -3.2164525 -3.2164525 0.019999875 -0.049091309 0.093451593 0.01563934 -3.2164525 0 393000 -3.2164525 -3.2164525 -0.032938499 -0.013416489 0.025189341 -0.11058835 -3.2164525 0 393100 -3.2164526 -3.2164526 0.017340761 0.024816985 0.015317062 0.011888235 -3.2164526 0 393200 -3.2164526 -3.2164526 0.0005844019 -0.0030089397 0.0007755494 0.003986596 -3.2164526 0 393300 -3.2164526 -3.2164526 -0.0022184163 -0.0019056461 -0.0034603293 -0.0012892735 -3.2164526 0 393400 -3.2164526 -3.2164526 -0.0023335171 -0.0024367991 -0.0025011467 -0.0020626055 -3.2164526 0 393500 -3.2164526 -3.2164526 1.7350292e-05 4.3282106e-05 4.1435677e-05 -3.2666907e-05 -3.2164526 0 393600 -3.2164526 -3.2164526 1.6622104e-07 1.1005781e-05 9.7586402e-06 -2.0265758e-05 -3.2164526 0 393700 -3.2164526 -3.2164526 -7.3050566e-07 -3.2675421e-07 -3.8470542e-07 -1.4800574e-06 -3.2164526 0 393728 -3.2164526 -3.2164526 -1.2402545e-07 2.1173146e-07 1.6243725e-07 -7.4624505e-07 -3.2164526 0 Loop time of 11.3272 on 1 procs for 1040 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21638346029 -3.2164525704 -3.2164525704 Force two-norm initial, final = 0.0194164 1.16741e-09 Force max component initial, final = 0.0186743 1.07761e-09 Final line search alpha, max atom move = 1 1.07761e-09 Iterations, force evaluations = 1040 2071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.299 | 10.299 | 10.299 | 0.0 | 90.92 Neigh | 0.004777 | 0.004777 | 0.004777 | 0.0 | 0.04 Comm | 0.1517 | 0.1517 | 0.1517 | 0.0 | 1.34 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0186 | 0.0186 | 0.0186 | 0.0 | 0.16 Other | | 0.853 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393728 -3.2155533 -3.2155533 3.1355125 -0.97615819 0.72428424 9.6584114 -3.2155533 0 393800 -3.2155915 -3.2155915 0.22211469 0.2108062 0.13463566 0.3209022 -3.2155915 0 393900 -3.2155924 -3.2155924 0.048821167 0.05574488 0.093973757 -0.0032551376 -3.2155924 0 394000 -3.2155925 -3.2155925 -0.0051645597 -0.0027538781 0.029059219 -0.04179902 -3.2155925 0 394100 -3.2155925 -3.2155925 0.0053440584 0.0074279103 0.0063137395 0.0022905255 -3.2155925 0 394200 -3.2155925 -3.2155925 0.0013663304 -0.00012342437 0.0013388312 0.0028835845 -3.2155925 0 394300 -3.2155925 -3.2155925 0.00040372401 0.0013792174 9.3732875e-05 -0.00026177819 -3.2155925 0 394400 -3.2155925 -3.2155925 4.5958056e-05 -2.2247973e-05 9.9970669e-05 6.0151472e-05 -3.2155925 0 394434 -3.2155925 -3.2155925 -3.108138e-08 1.5431393e-08 3.7018175e-07 -4.7885729e-07 -3.2155925 0 Loop time of 7.70496 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 = -3.21555330941 -3.21559246852 -3.21559246852 Force two-norm initial, final = 0.0144959 2.29039e-08 Force max component initial, final = 0.0139513 4.50952e-09 Final line search alpha, max atom move = 0.5 2.25476e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0067 | 7.0067 | 7.0067 | 0.0 | 90.94 Neigh | 0.0031652 | 0.0031652 | 0.0031652 | 0.0 | 0.04 Comm | 0.10199 | 0.10199 | 0.10199 | 0.0 | 1.32 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.038214 | 0.038214 | 0.038214 | 0.0 | 0.50 Other | | 0.5546 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394434 -3.2150055 -3.2150055 2.0711429 -0.64979275 0.46924741 6.393974 -3.2150055 0 394500 -3.2150225 -3.2150225 0.16408728 0.3562271 -0.14742582 0.28346056 -3.2150225 0 394600 -3.2150229 -3.2150229 0.0095938794 0.0034147771 0.024535631 0.00083123025 -3.2150229 0 394700 -3.2150229 -3.2150229 0.0057014746 0.0024074844 0.0066449969 0.0080519424 -3.2150229 0 394800 -3.2150229 -3.2150229 0.00096899387 0.001048245 0.0009667258 0.00089201078 -3.2150229 0 394900 -3.2150229 -3.2150229 -0.00022762576 0.00023997143 0.00017516795 -0.0010980167 -3.2150229 0 395000 -3.2150229 -3.2150229 -0.00018106071 9.0849718e-06 -0.00047586101 -7.6406095e-05 -3.2150229 0 395100 -3.2150229 -3.2150229 7.9496618e-05 3.912025e-05 0.00013036788 6.9001726e-05 -3.2150229 0 395200 -3.2150229 -3.2150229 1.1688744e-05 -2.7357533e-05 4.4612303e-05 1.7811463e-05 -3.2150229 0 395300 -3.2150229 -3.2150229 -1.6917271e-06 -1.451033e-06 -2.9098054e-06 -7.1434288e-07 -3.2150229 0 395400 -3.2150229 -3.2150229 7.1828214e-08 4.190972e-08 1.4216787e-07 3.1407055e-08 -3.2150229 0 395491 -3.2150229 -3.2150229 -7.5701677e-12 -6.8845607e-11 1.7741906e-11 2.8393198e-11 -3.2150229 0 Loop time of 11.6314 on 1 procs for 1057 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 = -3.21500548703 -3.21502294536 -3.21502294536 Force two-norm initial, final = 0.00959502 2.23819e-12 Force max component initial, final = 0.009238 5.17296e-13 Final line search alpha, max atom move = 0.5 2.58648e-13 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.414 | 10.414 | 10.414 | 0.0 | 89.53 Neigh | 0.021981 | 0.021981 | 0.021981 | 0.0 | 0.19 Comm | 0.30068 | 0.30068 | 0.30068 | 0.0 | 2.59 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.0026891 | 0.0026891 | 0.0026891 | 0.0 | 0.02 Other | | 0.8919 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395491 -3.2147325 -3.2147325 1.0434047 -0.31679727 0.23553331 3.2114781 -3.2147325 0 395500 -3.2147359 -3.2147359 -0.78469959 -0.82391308 -0.55892317 -0.97126251 -3.2147359 0 395600 -3.2147369 -3.2147369 -0.0025189562 -0.0065886141 9.7363797e-05 -0.0010656182 -3.2147369 0 395700 -3.2147369 -3.2147369 -0.0040043341 0.0093953662 -0.0090122536 -0.012396115 -3.2147369 0 395800 -3.2147369 -3.2147369 -0.0001043117 -0.00025480968 -0.00024747919 0.00018935377 -3.2147369 0 395853 -3.2147369 -3.2147369 9.3813641e-06 -6.0686811e-05 8.077959e-05 8.0513127e-06 -3.2147369 0 Loop time of 3.95791 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21473246585 -3.21473692038 -3.21473692038 Force two-norm initial, final = 0.00481665 2.5969e-07 Force max component initial, final = 0.00464065 1.16737e-07 Final line search alpha, max atom move = 0.5 5.83683e-08 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6176 | 3.6176 | 3.6176 | 0.0 | 91.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067939 | 0.067939 | 0.067939 | 0.0 | 1.72 Output | 0.016444 | 0.016444 | 0.016444 | 0.0 | 0.42 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.02 Other | | 0.2551 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395853 -3.2147301 -3.2147301 0.019848268 -0.011977277 0.0056123974 0.065909684 -3.2147301 0 395900 -3.2147301 -3.2147301 0.0025647258 0.0085366874 -0.0034407548 0.0025982448 -3.2147301 0 396000 -3.2147301 -3.2147301 3.3869589e-05 -0.0011314908 0.0015663295 -0.0003332299 -3.2147301 0 396093 -3.2147301 -3.2147301 0.00011272607 0.00013100915 8.7997939e-05 0.00011917111 -3.2147301 0 Loop time of 2.62367 on 1 procs for 240 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21473013958 -3.21473014196 -3.21473014196 Force two-norm initial, final = 0.000101016 3.61148e-07 Force max component initial, final = 9.52483e-05 1.89326e-07 Final line search alpha, max atom move = 1 1.89326e-07 Iterations, force evaluations = 240 479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3738 | 2.3738 | 2.3738 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012665 | 0.012665 | 0.012665 | 0.0 | 0.48 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.02 Other | | 0.2365 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396093 -3.2149987 -3.2149987 -0.96209162 0.29972236 -0.21579542 -2.9702018 -3.2149987 0 396100 -3.2150013 -3.2150013 0.24225243 0.35080991 0.09461928 0.28132811 -3.2150013 0 396200 -3.2150025 -3.2150025 0.068967833 -0.020270273 0.19520003 0.031973742 -3.2150025 0 396300 -3.2150026 -3.2150026 0.033666526 -0.028128938 0.076395294 0.052733222 -3.2150026 0 396400 -3.2150026 -3.2150026 0.029961148 0.015268087 0.065949167 0.0086661894 -3.2150026 0 396500 -3.2150026 -3.2150026 0.0010262102 0.00030570947 -0.01220357 0.014976491 -3.2150026 0 396600 -3.2150026 -3.2150026 0.0018423676 -0.0019451971 -0.00013929738 0.0076115973 -3.2150026 0 396700 -3.2150026 -3.2150026 0.0017594632 -0.00030082455 0.0045709652 0.001008249 -3.2150026 0 396800 -3.2150026 -3.2150026 -3.5657317e-05 0.00062609111 0.00072216308 -0.0014552261 -3.2150026 0 396819 -3.2150026 -3.2150026 -1.6074964e-06 -2.293099e-05 -2.6959573e-05 4.5068073e-05 -3.2150026 0 Loop time of 7.88801 on 1 procs for 726 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 = -3.21499865031 -3.21500260094 -3.21500260094 Force two-norm initial, final = 0.00445557 2.53048e-07 Force max component initial, final = 0.00429235 6.51294e-08 Final line search alpha, max atom move = 0.5 3.25647e-08 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0293 | 7.0293 | 7.0293 | 0.0 | 89.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20471 | 0.20471 | 0.20471 | 0.0 | 2.60 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0016723 | 0.0016723 | 0.0016723 | 0.0 | 0.02 Other | | 0.652 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396819 -3.2155421 -3.2155421 -1.9244441 0.59344195 -0.43033359 -5.9364406 -3.2155421 0 396900 -3.215558 -3.215558 0.29332794 0.12081231 0.6232652 0.13590632 -3.215558 0 397000 -3.2155581 -3.2155581 -0.035436721 -0.032040975 -0.04100769 -0.033261497 -3.2155581 0 397100 -3.2155581 -3.2155581 0.011720463 0.013396666 0.0041206559 0.017644067 -3.2155581 0 397200 -3.2155581 -3.2155581 -6.9122587e-07 0.00021997857 0.00017217833 -0.00039423058 -3.2155581 0 397300 -3.2155581 -3.2155581 4.9464832e-06 2.2315933e-05 2.5171675e-05 -3.2648159e-05 -3.2155581 0 397338 -3.2155581 -3.2155581 9.9575095e-06 1.3501555e-05 1.2842446e-05 3.5285278e-06 -3.2155581 0 Loop time of 5.65546 on 1 procs for 519 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21554208751 -3.21555814878 -3.21555814878 Force two-norm initial, final = 0.00890513 2.92167e-08 Force max component initial, final = 0.00857833 1.95071e-08 Final line search alpha, max atom move = 1 1.95071e-08 Iterations, force evaluations = 519 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0736 | 5.0736 | 5.0736 | 0.0 | 89.71 Neigh | 0.021942 | 0.021942 | 0.021942 | 0.0 | 0.39 Comm | 0.14548 | 0.14548 | 0.14548 | 0.0 | 2.57 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.02 Other | | 0.413 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397338 -3.2163677 -3.2163677 -2.8780471 0.85545992 -0.65888259 -8.8307187 -3.2163677 0 397400 -3.2164021 -3.2164021 0.22406388 0.015187782 0.4309083 0.22609556 -3.2164021 0 397500 -3.2164038 -3.2164038 -0.062769321 -0.14913508 -0.0048091077 -0.034363774 -3.2164038 0 397600 -3.2164038 -3.2164038 0.0039395244 0.0035843507 0.040296631 -0.032062409 -3.2164038 0 397700 -3.2164038 -3.2164038 0.014852334 0.018907692 0.01823164 0.0074176703 -3.2164038 0 397800 -3.2164038 -3.2164038 0.00013446574 -0.0010416183 -0.0015105692 0.0029555848 -3.2164038 0 397900 -3.2164038 -3.2164038 0.0024278428 0.0016245472 0.0019006454 0.003758336 -3.2164038 0 398000 -3.2164038 -3.2164038 0.00012261669 0.00019590068 0.00016489904 7.0503498e-06 -3.2164038 0 398051 -3.2164038 -3.2164038 -1.0359607e-07 -9.1026896e-06 -8.5568881e-06 1.734879e-05 -3.2164038 0 Loop time of 7.81886 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21636773631 -3.21640383734 -3.21640383734 Force two-norm initial, final = 0.0132456 7.02882e-08 Force max component initial, final = 0.0127587 2.50657e-08 Final line search alpha, max atom move = 0.5 1.25328e-08 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1381 | 7.1381 | 7.1381 | 0.0 | 91.29 Neigh | 0.001601 | 0.001601 | 0.001601 | 0.0 | 0.02 Comm | 0.13552 | 0.13552 | 0.13552 | 0.0 | 1.73 Output | 0.016591 | 0.016591 | 0.016591 | 0.0 | 0.21 Modify | 0.0016689 | 0.0016689 | 0.0016689 | 0.0 | 0.02 Other | | 0.5254 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398051 -3.2174837 -3.2174837 -3.779007 1.1278945 -0.86803358 -11.596882 -3.2174837 0 398100 -3.2175455 -3.2175455 -0.11679052 0.015118344 -0.19379807 -0.17169184 -3.2175455 0 398200 -3.2175469 -3.2175469 -0.007804223 -0.0046363134 -0.0085487239 -0.010227632 -3.2175469 0 398300 -3.2175469 -3.2175469 0.0030401873 0.0051211448 0.0037899491 0.00020946793 -3.2175469 0 398400 -3.2175469 -3.2175469 -2.2075385e-05 -7.4225065e-05 -5.9568054e-05 6.7566965e-05 -3.2175469 0 398406 -3.2175469 -3.2175469 3.4675546e-09 -1.1822334e-06 2.8019435e-06 -1.6093075e-06 -3.2175469 0 Loop time of 3.88857 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 = -3.21748366584 -3.2175468946 -3.2175468946 Force two-norm initial, final = 0.0173981 3.1947e-08 Force max component initial, final = 0.0167516 7.70675e-09 Final line search alpha, max atom move = 0.5 3.85337e-09 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6011 | 3.6011 | 3.6011 | 0.0 | 92.61 Neigh | 0.017885 | 0.017885 | 0.017885 | 0.0 | 0.46 Comm | 0.083899 | 0.083899 | 0.083899 | 0.0 | 2.16 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.02 Other | | 0.1846 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398406 -3.2188927 -3.2188927 -4.6296346 1.369107 -1.0768854 -14.181125 -3.2188927 0 398500 -3.2189864 -3.2189864 0.018089923 -0.10650988 0.30313397 -0.14235432 -3.2189864 0 398600 -3.2189887 -3.2189887 2.4070032e-05 0.022250463 0.11743836 -0.13961661 -3.2189887 0 398700 -3.2189887 -3.2189887 0.011209266 0.036318053 -0.023866766 0.021176512 -3.2189887 0 398800 -3.2189887 -3.2189887 0.00082398865 0.00083618454 0.00093210028 0.00070368112 -3.2189887 0 398895 -3.2189887 -3.2189887 -3.2877877e-05 -6.5819576e-05 -6.1291872e-05 2.8477819e-05 -3.2189887 0 Loop time of 5.3596 on 1 procs for 489 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 = -3.21889272039 -3.21898870098 -3.21898870098 Force two-norm initial, final = 0.0212792 1.56335e-07 Force max component initial, final = 0.0204785 9.50105e-08 Final line search alpha, max atom move = 0.5 4.75052e-08 Iterations, force evaluations = 489 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8259 | 4.8259 | 4.8259 | 0.0 | 90.04 Neigh | 0.017868 | 0.017868 | 0.017868 | 0.0 | 0.33 Comm | 0.15978 | 0.15978 | 0.15978 | 0.0 | 2.98 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.02 Other | | 0.3548 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398895 -3.2205855 -3.2205855 -5.3882108 1.576121 -1.2785836 -16.46217 -3.2205855 0 398900 -3.2206706 -3.2206706 2.1753666 0.69235512 7.8078935 -1.9741488 -3.2206706 0 399000 -3.2207129 -3.2207129 -0.56888727 -0.48551914 -0.37797801 -0.84316466 -3.2207129 0 399100 -3.2207161 -3.2207161 0.25390747 0.24950052 0.38941967 0.1228022 -3.2207161 0 399200 -3.2207163 -3.2207163 0.018456549 0.053820319 0.038979881 -0.037430552 -3.2207163 0 399300 -3.2207164 -3.2207164 0.015203954 0.019588711 0.023183111 0.0028400401 -3.2207164 0 399400 -3.2207164 -3.2207164 0.00042150272 1.7302767e-05 -0.0017166582 0.0029638636 -3.2207164 0 399500 -3.2207164 -3.2207164 -0.00013227354 -7.1868089e-05 -0.00016444669 -0.00016050585 -3.2207164 0 399600 -3.2207164 -3.2207164 -1.7733192e-10 4.1717052e-09 -5.1926731e-09 4.8897215e-10 -3.2207164 0 399601 -3.2207164 -3.2207164 -1.7733192e-10 4.1717052e-09 -5.1926731e-09 4.8897215e-10 -3.2207164 0 Loop time of 7.73651 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22058549626 -3.22071637461 -3.22071637461 Force two-norm initial, final = 0.0247078 7.06139e-10 Force max component initial, final = 0.0237641 1.4265e-10 Final line search alpha, max atom move = 0.5 7.13252e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9715 | 6.9715 | 6.9715 | 0.0 | 90.11 Neigh | 0.019414 | 0.019414 | 0.019414 | 0.0 | 0.25 Comm | 0.19618 | 0.19618 | 0.19618 | 0.0 | 2.54 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.017953 | 0.017953 | 0.017953 | 0.0 | 0.23 Other | | 0.5312 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399601 -3.2225249 -3.2225249 -5.9668884 1.7250444 -1.4425946 -18.183115 -3.2225249 0 399700 -3.2226833 -3.2226833 -0.99191694 0.093587973 -0.75146747 -2.3178713 -3.2226833 0 399800 -3.2226862 -3.2226862 -0.15191832 -0.21279903 -0.072244525 -0.1707114 -3.2226862 0 399900 -3.2226862 -3.2226862 -0.051756544 -0.10873134 -0.073831418 0.027293129 -3.2226862 0 400000 -3.2226862 -3.2226862 -0.00010176294 -0.00049489349 -0.00023046041 0.00042006509 -3.2226862 0 400100 -3.2226862 -3.2226862 -8.2284001e-05 -8.7318898e-05 -0.00012834049 -3.1192615e-05 -3.2226862 0 400200 -3.2226862 -3.2226862 -2.38933e-06 -1.3467477e-06 -2.4527688e-06 -3.3684735e-06 -3.2226862 0 400270 -3.2226862 -3.2226862 6.1853786e-07 2.7371976e-07 6.7004912e-07 9.1184471e-07 -3.2226862 0 Loop time of 7.31759 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22252485712 -3.22268624241 -3.22268624241 Force two-norm initial, final = 0.0272993 1.71191e-09 Force max component initial, final = 0.0262378 1.31581e-09 Final line search alpha, max atom move = 1 1.31581e-09 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.612 | 6.612 | 6.612 | 0.0 | 90.36 Neigh | 0.021015 | 0.021015 | 0.021015 | 0.0 | 0.29 Comm | 0.084264 | 0.084264 | 0.084264 | 0.0 | 1.15 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 0.02 Other | | 0.5984 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 400270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400270 -3.2246258 -3.2246258 -6.2449269 1.779416 -1.5316145 -18.982582 -3.2246258 0 400300 -3.224778 -3.224778 -0.13311114 1.5222952 -0.36686177 -1.5547669 -3.224778 0 400400 -3.224798 -3.224798 0.66130284 1.2881673 0.5836999 0.11204129 -3.224798 0 400500 -3.2248024 -3.2248024 0.28127705 0.39970156 0.36006777 0.084061834 -3.2248024 0 400600 -3.2248028 -3.2248028 0.069879231 0.059435456 0.15342117 -0.0032189278 -3.2248028 0 400700 -3.2248029 -3.2248029 -0.019437311 -0.02518822 0.01703883 -0.050162543 -3.2248029 0 400800 -3.224803 -3.224803 -0.004485947 0.0032793892 -0.0093587113 -0.0073785189 -3.224803 0 400900 -3.224803 -3.224803 -0.0002285152 0.0019235473 -0.0022803564 -0.00032873658 -3.224803 0 400974 -3.224803 -3.224803 2.3746257e-05 -9.1387489e-05 0.00014052643 2.2099827e-05 -3.224803 0 Loop time of 7.67204 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 = -3.22462577211 -3.22480295701 -3.22480295701 Force two-norm initial, final = 0.028509 4.05726e-07 Force max component initial, final = 0.0273796 2.02614e-07 Final line search alpha, max atom move = 0.5 1.01307e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.96 | 6.96 | 6.96 | 0.0 | 90.72 Neigh | 0.055052 | 0.055052 | 0.055052 | 0.0 | 0.72 Comm | 0.11922 | 0.11922 | 0.11922 | 0.0 | 1.55 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.017947 | 0.017947 | 0.017947 | 0.0 | 0.23 Other | | 0.5196 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400974 -3.2267291 -3.2267291 -6.057903 1.6837827 -1.5104557 -18.347036 -3.2267291 0 401000 -3.2268715 -3.2268715 0.27111181 1.0588912 0.64364589 -0.88920163 -3.2268715 0 401100 -3.2268914 -3.2268914 0.36210613 0.38313522 -0.21480491 0.91798808 -3.2268914 0 401200 -3.2268946 -3.2268946 0.063273717 -0.011251013 -0.093218106 0.29429027 -3.2268946 0 401300 -3.2268948 -3.2268948 0.0040498816 -0.078259191 0.018330104 0.072078732 -3.2268948 0 401400 -3.2268949 -3.2268949 0.040988924 0.0012978908 0.012353524 0.10931536 -3.2268949 0 401500 -3.2268949 -3.2268949 -0.017496844 -0.0097216244 -0.021498968 -0.021269939 -3.2268949 0 401600 -3.2268949 -3.2268949 0.01918019 0.017985458 0.019018417 0.020536695 -3.2268949 0 401700 -3.2268949 -3.2268949 0.00015759354 -0.00012332018 0.00034739917 0.00024870163 -3.2268949 0 401800 -3.2268949 -3.2268949 1.5229873e-05 3.3966006e-05 1.8802699e-05 -7.0790873e-06 -3.2268949 0 401900 -3.2268949 -3.2268949 -1.0735452e-07 -1.5958781e-06 -5.0216519e-07 1.7759797e-06 -3.2268949 0 402000 -3.2268949 -3.2268949 -4.4884934e-09 -3.91864e-07 6.9238114e-08 3.091604e-07 -3.2268949 0 402030 -3.2268949 -3.2268949 4.1998238e-09 -3.2544619e-08 9.1038515e-09 3.6040239e-08 -3.2268949 0 Loop time of 11.433 on 1 procs for 1056 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 = -3.22672907767 -3.22689491759 -3.22689491759 Force two-norm initial, final = 0.0275639 8.90413e-11 Force max component initial, final = 0.0264513 5.19634e-11 Final line search alpha, max atom move = 0.5 2.59817e-11 Iterations, force evaluations = 1056 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.383 | 10.383 | 10.383 | 0.0 | 90.82 Neigh | 0.0047131 | 0.0047131 | 0.0047131 | 0.0 | 0.04 Comm | 0.35682 | 0.35682 | 0.35682 | 0.0 | 3.12 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.018711 | 0.018711 | 0.018711 | 0.0 | 0.16 Other | | 0.6693 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 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 : 402030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402030 -3.2285837 -3.2285837 -5.1929255 1.3829505 -1.2953145 -15.666412 -3.2285837 0 402100 -3.2286966 -3.2286966 -0.10173474 -1.1528374 1.1554974 -0.3078642 -3.2286966 0 402200 -3.228703 -3.228703 0.50607575 0.65642177 0.67197765 0.18982783 -3.228703 0 402300 -3.2287039 -3.2287039 -0.0026112938 0.081701296 -0.10197206 0.012436882 -3.2287039 0 402400 -3.228704 -3.228704 -0.053005691 -0.011848 -0.049486359 -0.097682714 -3.228704 0 402500 -3.228704 -3.228704 0.035457712 0.039777038 0.052078449 0.014517648 -3.228704 0 402600 -3.228704 -3.228704 0.02671644 0.015412167 0.019506785 0.045230368 -3.228704 0 402700 -3.228704 -3.228704 0.00010068006 -4.3768075e-05 -0.00025963933 0.00060544759 -3.228704 0 402736 -3.228704 -3.228704 -3.9103212e-07 1.0331357e-07 -1.1308616e-06 -1.4554837e-07 -3.228704 0 Loop time of 7.64014 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 = -3.22858372992 -3.22870403318 -3.22870403318 Force two-norm initial, final = 0.0235418 1.19903e-07 Force max component initial, final = 0.0225774 2.1475e-08 Final line search alpha, max atom move = 0.5 1.07375e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9992 | 6.9992 | 6.9992 | 0.0 | 91.61 Neigh | 0.01939 | 0.01939 | 0.01939 | 0.0 | 0.25 Comm | 0.17112 | 0.17112 | 0.17112 | 0.0 | 2.24 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 0.02 Other | | 0.4486 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402736 -3.2298665 -3.2298665 -3.5091585 0.8522896 -0.83249245 -10.547273 -3.2298665 0 402800 -3.2299192 -3.2299192 0.83154865 0.27515213 1.1931305 1.0263633 -3.2299192 0 402900 -3.2299201 -3.2299201 -0.051042652 -0.056087638 -0.066106215 -0.030934102 -3.2299201 0 403000 -3.2299202 -3.2299202 0.043080124 0.035801885 0.030460166 0.062978319 -3.2299202 0 403100 -3.2299202 -3.2299202 0.0037728103 0.0054758867 -0.0037443315 0.0095868757 -3.2299202 0 403200 -3.2299202 -3.2299202 0.0059902945 0.0047961032 0.011162694 0.0020120867 -3.2299202 0 403300 -3.2299202 -3.2299202 -0.00081005835 -0.00057978788 -0.00070486797 -0.0011455192 -3.2299202 0 403400 -3.2299202 -3.2299202 4.8952224e-05 -0.00011582938 0.00013996115 0.00012272491 -3.2299202 0 403443 -3.2299202 -3.2299202 -2.8603245e-07 -8.7104413e-07 -5.9175433e-08 7.212222e-08 -3.2299202 0 Loop time of 7.70093 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 = -3.2298665349 -3.22992016077 -3.22992016077 Force two-norm initial, final = 0.0158432 5.7036e-08 Force max component initial, final = 0.015195 1.14246e-08 Final line search alpha, max atom move = 0.5 5.7123e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0868 | 7.0868 | 7.0868 | 0.0 | 92.03 Neigh | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 0.02 Comm | 0.13947 | 0.13947 | 0.13947 | 0.0 | 1.81 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.02 Other | | 0.4711 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24952 ave 24952 max 24952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24952 Ave neighs/atom = 215.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403443 -3.2302783 -3.2302783 -1.0777577 0.11439142 -0.13940613 -3.2082585 -3.2302783 0 403500 -3.2302828 -3.2302828 -0.014973712 0.12952865 -0.2078574 0.033407616 -3.2302828 0 403600 -3.2302831 -3.2302831 0.071956164 0.1049901 0.040252158 0.070626236 -3.2302831 0 403700 -3.2302831 -3.2302831 0.0024924043 0.030892456 0.0049072772 -0.02832252 -3.2302831 0 403800 -3.2302831 -3.2302831 0.019294731 0.019325532 0.0066652097 0.031893452 -3.2302831 0 403900 -3.2302831 -3.2302831 -0.00076477621 -0.00065184855 -0.0017373028 9.4822769e-05 -3.2302831 0 404000 -3.2302831 -3.2302831 6.6673778e-06 1.3317326e-05 3.2778746e-05 -2.6093938e-05 -3.2302831 0 404100 -3.2302831 -3.2302831 4.2456682e-07 -4.7966239e-08 4.5390916e-07 8.6775755e-07 -3.2302831 0 404149 -3.2302831 -3.2302831 3.7255607e-11 -1.6925676e-09 1.1240524e-09 6.8028205e-10 -3.2302831 0 Loop time of 7.70566 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 = -3.23027832235 -3.2302831307 -3.2302831307 Force two-norm initial, final = 0.00479948 6.02034e-11 Force max component initial, final = 0.00462104 1.2689e-11 Final line search alpha, max atom move = 0.5 6.34452e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8374 | 6.8374 | 6.8374 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20403 | 0.20403 | 0.20403 | 0.0 | 2.65 Output | 0.01661 | 0.01661 | 0.01661 | 0.0 | 0.22 Modify | 0.001641 | 0.001641 | 0.001641 | 0.0 | 0.02 Other | | 0.646 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4936 ave 4936 max 4936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404149 -3.2296985 -3.2296985 1.7142205 -0.73078416 0.66354852 5.2098972 -3.2296985 0 404200 -3.2297106 -3.2297106 0.0095610164 0.0085351447 -0.0070964564 0.027244361 -3.2297106 0 404300 -3.2297108 -3.2297108 -0.0028138631 0.0056825099 0.006326578 -0.020450677 -3.2297108 0 404400 -3.2297108 -3.2297108 0.0066009891 -0.012987303 0.011307935 0.021482335 -3.2297108 0 404500 -3.2297108 -3.2297108 0.0016480815 0.0015086016 0.0012590913 0.0021765517 -3.2297108 0 404600 -3.2297108 -3.2297108 0.00047190758 -0.0018366891 0.0023319673 0.00092044453 -3.2297108 0 404700 -3.2297108 -3.2297108 -2.5175663e-05 -4.4560089e-05 2.7787218e-05 -5.8754119e-05 -3.2297108 0 404736 -3.2297108 -3.2297108 8.8340651e-06 1.1012517e-05 5.2611971e-06 1.0228481e-05 -3.2297108 0 Loop time of 6.37676 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22969854604 -3.22971076027 -3.22971076027 Force two-norm initial, final = 0.00791058 2.45034e-08 Force max component initial, final = 0.00750365 1.58635e-08 Final line search alpha, max atom move = 1 1.58635e-08 Iterations, force evaluations = 587 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7929 | 5.7929 | 5.7929 | 0.0 | 90.84 Neigh | 0.017801 | 0.017801 | 0.017801 | 0.0 | 0.28 Comm | 0.18132 | 0.18132 | 0.18132 | 0.0 | 2.84 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0014362 | 0.0014362 | 0.0014362 | 0.0 | 0.02 Other | | 0.3831 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404736 -3.2282742 -3.2282742 4.2749485 -1.4931196 1.3806957 12.937269 -3.2282742 0 404800 -3.2283429 -3.2283429 -0.36750303 -0.31152928 0.14520465 -0.93618445 -3.2283429 0 404900 -3.2283459 -3.2283459 0.12493002 0.23534934 0.19728419 -0.057843467 -3.2283459 0 405000 -3.2283461 -3.2283461 0.052486865 0.10547647 0.096129476 -0.044145348 -3.2283461 0 405100 -3.2283462 -3.2283462 0.011893684 0.024531345 0.001614031 0.0095356747 -3.2283462 0 405200 -3.2283462 -3.2283462 -0.0025488248 -0.0043505571 -0.0022975666 -0.00099835068 -3.2283462 0 405300 -3.2283462 -3.2283462 0.00011562571 7.0620549e-05 0.00030414812 -2.7891544e-05 -3.2283462 0 405318 -3.2283462 -3.2283462 1.3682701e-05 0.00011455435 -7.3113503e-05 -3.927484e-07 -3.2283462 0 Loop time of 6.35923 on 1 procs for 582 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22827422889 -3.22834622403 -3.22834622403 Force two-norm initial, final = 0.0195389 1.98527e-07 Force max component initial, final = 0.0186349 1.65065e-07 Final line search alpha, max atom move = 1 1.65065e-07 Iterations, force evaluations = 582 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7208 | 5.7208 | 5.7208 | 0.0 | 89.96 Neigh | 0.020984 | 0.020984 | 0.020984 | 0.0 | 0.33 Comm | 0.11228 | 0.11228 | 0.11228 | 0.0 | 1.77 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.02 Other | | 0.5036 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405318 -3.2263359 -3.2263359 6.0634977 -2.0454534 1.842184 18.393763 -3.2263359 0 405400 -3.2264762 -3.2264762 0.23884478 0.47391445 0.55858268 -0.3159628 -3.2264762 0 405500 -3.2264767 -3.2264767 0.044888738 0.051660011 0.061366377 0.021639827 -3.2264767 0 405600 -3.2264767 -3.2264767 0.020516452 0.023000521 0.031938764 0.0066100723 -3.2264767 0 405688 -3.2264767 -3.2264767 5.0230656e-07 -5.7612728e-06 2.594326e-05 -1.8675067e-05 -3.2264767 0 Loop time of 4.06982 on 1 procs for 370 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 = -3.22633589866 -3.22647670832 -3.22647670832 Force two-norm initial, final = 0.0277426 1.28083e-07 Force max component initial, final = 0.0265008 3.73878e-08 Final line search alpha, max atom move = 0.5 1.86939e-08 Iterations, force evaluations = 370 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.686 | 3.686 | 3.686 | 0.0 | 90.57 Neigh | 0.024936 | 0.024936 | 0.024936 | 0.0 | 0.61 Comm | 0.10548 | 0.10548 | 0.10548 | 0.0 | 2.59 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.02 Other | | 0.2523 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405688 -3.2242228 -3.2242228 6.9282152 -2.3253687 2.0300476 21.079967 -3.2242228 0 405700 -3.2243683 -3.2243683 -0.63105275 -0.26086652 -0.61344232 -1.0188494 -3.2243683 0 405800 -3.2243942 -3.2243942 -0.84524406 -0.92404993 -0.29745551 -1.3142268 -3.2243942 0 405900 -3.2244031 -3.2244031 0.068966546 0.21179165 0.0060725697 -0.01096458 -3.2244031 0 406000 -3.2244038 -3.2244038 0.067513803 0.12967824 0.051651104 0.021212069 -3.2244038 0 406100 -3.2244038 -3.2244038 -0.0026919415 -0.00317489 0.0062790481 -0.011179983 -3.2244038 0 406200 -3.2244039 -3.2244039 0.0046815506 0.0024061296 0.0043474337 0.0072910885 -3.2244039 0 406300 -3.2244039 -3.2244039 -1.0740762e-05 -6.1832296e-06 -2.5624924e-05 -4.1413174e-07 -3.2244039 0 406394 -3.2244039 -3.2244039 7.9859312e-10 1.0023656e-09 -4.8233724e-08 4.9627137e-08 -3.2244039 0 Loop time of 7.69449 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 = -3.22422282747 -3.22440385322 -3.22440385322 Force two-norm initial, final = 0.0317688 8.78902e-10 Force max component initial, final = 0.0303814 2.43109e-10 Final line search alpha, max atom move = 0.5 1.21555e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9898 | 6.9898 | 6.9898 | 0.0 | 90.84 Neigh | 0.0046644 | 0.0046644 | 0.0046644 | 0.0 | 0.06 Comm | 0.17154 | 0.17154 | 0.17154 | 0.0 | 2.23 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.02 Other | | 0.5265 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406394 -3.2232088 -3.2232088 3.8260314 0.8284947 -0.79391251 11.443512 -3.2232088 0 406400 -3.2232461 -3.2232461 0.055819283 1.6572943 0.97100117 -2.4608376 -3.2232461 0 406500 -3.2232639 -3.2232639 0.35790682 0.43680359 0.28420068 0.35271619 -3.2232639 0 406600 -3.223264 -3.223264 -0.02418791 -0.039725963 -0.065380219 0.032542452 -3.223264 0 406700 -3.223264 -3.223264 -0.007224356 0.0052474104 -0.00055270012 -0.026367778 -3.223264 0 406800 -3.223264 -3.223264 0.0014494624 0.0017921513 0.0020660349 0.00049020106 -3.223264 0 406900 -3.223264 -3.223264 -0.00030241283 -0.00053987833 -0.00048913977 0.00012177963 -3.223264 0 407000 -3.223264 -3.223264 3.874475e-07 1.1060422e-06 7.3365173e-07 -6.7735142e-07 -3.223264 0 407100 -3.223264 -3.223264 1.1115334e-08 9.0246078e-09 1.0297434e-08 1.4023961e-08 -3.223264 0 407200 -3.223264 -3.223264 -2.26358e-11 3.8623689e-10 -5.5339703e-11 -3.9880458e-10 -3.223264 0 407207 -3.223264 -3.223264 6.1105265e-11 -7.4636963e-12 5.914956e-10 -4.0071611e-10 -3.223264 0 Loop time of 8.83678 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 = -3.22320875077 -3.22326402751 -3.22326402751 Force two-norm initial, final = 0.0171507 1.33545e-12 Force max component initial, final = 0.0164996 8.53064e-13 Final line search alpha, max atom move = 1 8.53064e-13 Iterations, force evaluations = 813 1623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9433 | 7.9433 | 7.9433 | 0.0 | 89.89 Neigh | 0.0046101 | 0.0046101 | 0.0046101 | 0.0 | 0.05 Comm | 0.20537 | 0.20537 | 0.20537 | 0.0 | 2.32 Output | 0.016633 | 0.016633 | 0.016633 | 0.0 | 0.19 Modify | 0.0019293 | 0.0019293 | 0.0019293 | 0.0 | 0.02 Other | | 0.6649 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407207 -3.2209802 -3.2209802 7.2726466 -2.0593522 1.6201004 22.257192 -3.2209802 0 407300 -3.2211777 -3.2211777 0.10056866 0.30300657 0.24488016 -0.24618076 -3.2211777 0 407400 -3.221178 -3.221178 0.068554265 0.019385762 -0.018740595 0.20501763 -3.221178 0 407500 -3.2211782 -3.2211782 -0.040368123 -0.041544821 -0.047032778 -0.032526769 -3.2211782 0 407600 -3.2211782 -3.2211782 0.013574897 0.034251818 -0.024418183 0.030891055 -3.2211782 0 407700 -3.2211782 -3.2211782 -9.0491464e-05 -0.0010508099 0.00062288557 0.00015644997 -3.2211782 0 407800 -3.2211782 -3.2211782 -3.0795522e-05 -0.00020923919 -7.4209744e-05 0.00019106237 -3.2211782 0 407900 -3.2211782 -3.2211782 -1.9015727e-06 1.9561805e-06 -6.5353027e-06 -1.1255961e-06 -3.2211782 0 407914 -3.2211782 -3.2211782 1.1489731e-08 1.0289765e-07 -3.4294865e-08 -3.4133591e-08 -3.2211782 0 Loop time of 7.64016 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 = -3.2209802033 -3.22117823249 -3.22117823249 Force two-norm initial, final = 0.033405 2.67979e-09 Force max component initial, final = 0.0320988 7.19283e-10 Final line search alpha, max atom move = 0.5 3.59642e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9021 | 6.9021 | 6.9021 | 0.0 | 90.34 Neigh | 0.0038753 | 0.0038753 | 0.0038753 | 0.0 | 0.05 Comm | 0.20331 | 0.20331 | 0.20331 | 0.0 | 2.66 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 0.02 Other | | 0.529 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 407914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407914 -3.2191436 -3.2191436 6.627184 -1.9544801 1.4729025 20.36313 -3.2191436 0 408000 -3.2193065 -3.2193065 0.13743818 -0.040032026 0.11894296 0.3334036 -3.2193065 0 408100 -3.2193088 -3.2193088 0.18579526 0.16483649 0.21801358 0.1745357 -3.2193088 0 408200 -3.2193095 -3.2193095 0.074489957 0.22309569 0.0033140969 -0.0029399157 -3.2193095 0 408300 -3.21931 -3.21931 0.015808335 0.029794917 0.0032250679 0.014405022 -3.21931 0 408400 -3.21931 -3.21931 0.0018161026 0.0028144351 0.0015834557 0.001050417 -3.21931 0 408500 -3.21931 -3.21931 0.0004873096 -0.0009923661 0.0019727294 0.00048156548 -3.21931 0 408578 -3.21931 -3.21931 8.1176688e-05 2.7656602e-05 0.00029245272 -7.6579261e-05 -3.21931 0 Loop time of 7.17348 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21914355711 -3.21931001665 -3.21931001665 Force two-norm initial, final = 0.0305625 4.66844e-07 Force max component initial, final = 0.0293805 4.22119e-07 Final line search alpha, max atom move = 1 4.22119e-07 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5082 | 6.5082 | 6.5082 | 0.0 | 90.73 Neigh | 0.0046258 | 0.0046258 | 0.0046258 | 0.0 | 0.06 Comm | 0.13233 | 0.13233 | 0.13233 | 0.0 | 1.84 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.017759 | 0.017759 | 0.017759 | 0.0 | 0.25 Other | | 0.5103 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408578 -3.2175919 -3.2175919 5.7337884 -1.7141928 1.2577693 17.657789 -3.2175919 0 408600 -3.2176993 -3.2176993 0.83956684 0.67858963 1.0472773 0.79283361 -3.2176993 0 408700 -3.2177178 -3.2177178 0.63880223 0.69232489 0.53418863 0.68989316 -3.2177178 0 408800 -3.2177181 -3.2177181 -0.097848471 -0.10908528 -0.10583113 -0.078629009 -3.2177181 0 408900 -3.2177181 -3.2177181 0.05040825 0.059445778 0.067156778 0.024622194 -3.2177181 0 409000 -3.2177181 -3.2177181 -0.0016759748 -0.0017638184 -0.0028916404 -0.0003724655 -3.2177181 0 409088 -3.2177181 -3.2177181 -9.857972e-06 -2.3253827e-05 2.6706086e-05 -3.3026175e-05 -3.2177181 0 Loop time of 5.48651 on 1 procs for 510 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 = -3.21759185914 -3.21771810579 -3.21771810579 Force two-norm initial, final = 0.0264953 9.11566e-08 Force max component initial, final = 0.0254881 4.76712e-08 Final line search alpha, max atom move = 1 4.76712e-08 Iterations, force evaluations = 510 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0158 | 5.0158 | 5.0158 | 0.0 | 91.42 Neigh | 0.0046825 | 0.0046825 | 0.0046825 | 0.0 | 0.09 Comm | 0.15661 | 0.15661 | 0.15661 | 0.0 | 2.85 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.02 Other | | 0.3081 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409088 -3.2163372 -3.2163372 4.7086118 -1.4272923 1.0171397 14.535988 -3.2163372 0 409100 -3.2164057 -3.2164057 -0.5035763 -0.39793548 -0.56905442 -0.54373898 -3.2164057 0 409200 -3.2164206 -3.2164206 -0.36084121 -0.72829218 -0.18233538 -0.17189608 -3.2164206 0 409300 -3.2164231 -3.2164231 -0.049447791 0.11024819 -0.026423989 -0.23216757 -3.2164231 0 409400 -3.2164236 -3.2164236 -0.048595104 0.027516918 -0.15138026 -0.021921968 -3.2164236 0 409500 -3.2164238 -3.2164238 0.01519745 0.029959057 0.0092095093 0.006423785 -3.2164238 0 409600 -3.2164238 -3.2164238 -0.0027016697 -0.0015369165 -0.0016232871 -0.0049448056 -3.2164238 0 409700 -3.2164238 -3.2164238 3.8007852e-05 -0.00019539279 6.2834047e-05 0.0002465823 -3.2164238 0 409794 -3.2164238 -3.2164238 5.1274788e-09 1.136576e-08 -2.4997193e-08 2.9013869e-08 -3.2164238 0 Loop time of 7.72321 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 = -3.21633715362 -3.21642379623 -3.21642379623 Force two-norm initial, final = 0.0218067 2.6158e-09 Force max component initial, final = 0.0209901 7.41106e-10 Final line search alpha, max atom move = 0.5 3.70553e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1065 | 7.1065 | 7.1065 | 0.0 | 92.01 Neigh | 0.004745 | 0.004745 | 0.004745 | 0.0 | 0.06 Comm | 0.23356 | 0.23356 | 0.23356 | 0.0 | 3.02 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0015683 | 0.0015683 | 0.0015683 | 0.0 | 0.02 Other | | 0.3766 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409794 -3.2153755 -3.2153755 3.644473 -1.1054624 0.77576603 11.263115 -3.2153755 0 409800 -3.2154103 -3.2154103 0.17098696 1.1568795 1.9204355 -2.5643541 -3.2154103 0 409900 -3.2154276 -3.2154276 0.14775866 0.70005032 -0.07498244 -0.18179189 -3.2154276 0 410000 -3.2154283 -3.2154283 -0.0048411282 -0.035235858 -0.018145797 0.038858271 -3.2154283 0 410100 -3.2154283 -3.2154283 0.031258916 0.034231935 0.034868121 0.024676692 -3.2154283 0 410200 -3.2154283 -3.2154283 -0.007480042 -0.0039154973 -0.011774703 -0.0067499251 -3.2154283 0 410300 -3.2154283 -3.2154283 0.00019477023 0.0006079332 -0.00024473346 0.00022111096 -3.2154283 0 410400 -3.2154283 -3.2154283 -2.9160437e-05 -4.2826793e-05 -1.6304679e-05 -2.8349839e-05 -3.2154283 0 410500 -3.2154283 -3.2154283 -2.9912761e-09 1.0421041e-08 3.4888829e-09 -2.2883752e-08 -3.2154283 0 Loop time of 7.66505 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21537549559 -3.21542831108 -3.21542831108 Force two-norm initial, final = 0.0168927 3.16669e-09 Force max component initial, final = 0.0162694 7.69274e-10 Final line search alpha, max atom move = 0.5 3.84637e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9379 | 6.9379 | 6.9379 | 0.0 | 90.51 Neigh | 0.003185 | 0.003185 | 0.003185 | 0.0 | 0.04 Comm | 0.16727 | 0.16727 | 0.16727 | 0.0 | 2.18 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.001596 | 0.001596 | 0.001596 | 0.0 | 0.02 Other | | 0.5548 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410500 -3.2146978 -3.2146978 2.5837409 -0.77174383 0.54251588 7.9804505 -3.2146978 0 410600 -3.2147246 -3.2147246 -0.075531369 0.2065305 -0.43881396 0.0056893436 -3.2147246 0 410700 -3.2147248 -3.2147248 0.073284206 0.027030244 0.12627799 0.06654438 -3.2147248 0 410800 -3.2147248 -3.2147248 -0.022440412 -0.028403006 -0.015229385 -0.023688846 -3.2147248 0 410900 -3.2147248 -3.2147248 0.0099392926 0.011672942 0.0095635139 0.0085814219 -3.2147248 0 411000 -3.2147248 -3.2147248 1.095895e-05 -0.00013240176 -0.00023570351 0.00040098213 -3.2147248 0 411100 -3.2147248 -3.2147248 -9.2547095e-06 2.1056532e-06 -1.925611e-06 -2.7944171e-05 -3.2147248 0 411200 -3.2147248 -3.2147248 1.536195e-07 2.3063062e-07 1.8483521e-07 4.5392659e-08 -3.2147248 0 411204 -3.2147248 -3.2147248 -3.6265914e-08 -7.0696666e-08 -6.2796411e-08 2.4695334e-08 -3.2147248 0 Loop time of 7.72748 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21469784863 -3.21472480875 -3.21472480875 Force two-norm initial, final = 0.0119657 2.27147e-10 Force max component initial, final = 0.0115306 1.02167e-10 Final line search alpha, max atom move = 0.5 5.10837e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0346 | 7.0346 | 7.0346 | 0.0 | 91.03 Neigh | 0.019465 | 0.019465 | 0.019465 | 0.0 | 0.25 Comm | 0.1515 | 0.1515 | 0.1515 | 0.0 | 1.96 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0017323 | 0.0017323 | 0.0017323 | 0.0 | 0.02 Other | | 0.5199 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411204 -3.2142951 -3.2142951 1.5432331 -0.4631326 0.31774936 4.7750825 -3.2142951 0 411300 -3.2143048 -3.2143048 0.0048593552 -0.0011016679 -0.010509595 0.026189329 -3.2143048 0 411400 -3.2143048 -3.2143048 -9.6541654e-05 -0.0047058984 0.0029228207 0.0014934527 -3.2143048 0 411500 -3.2143048 -3.2143048 -0.00014335234 -8.054082e-05 -0.00014739944 -0.00020211675 -3.2143048 0 411600 -3.2143048 -3.2143048 7.1680568e-06 3.9340025e-06 2.8049754e-05 -1.0479586e-05 -3.2143048 0 411637 -3.2143048 -3.2143048 3.4949099e-06 1.9843525e-06 1.9587348e-05 -1.1086971e-05 -3.2143048 0 Loop time of 4.70542 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 = energy tolerance Energy initial, next-to-last, final = -3.21429507054 -3.21430482931 -3.21430482931 Force two-norm initial, final = 0.00715686 3.27502e-08 Force max component initial, final = 0.00690065 2.83094e-08 Final line search alpha, max atom move = 1 2.83094e-08 Iterations, force evaluations = 433 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.228 | 4.228 | 4.228 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075937 | 0.075937 | 0.075937 | 0.0 | 1.61 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.02 Other | | 0.4002 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411637 -3.2141608 -3.2141608 0.520063 -0.14983338 0.10706453 1.6029579 -3.2141608 0 411700 -3.2141619 -3.2141619 0.060458608 0.084969545 0.0352822 0.061124079 -3.2141619 0 411800 -3.214162 -3.214162 0.0033251514 0.020739183 0.0051749156 -0.015938644 -3.214162 0 411900 -3.214162 -3.214162 -5.0406835e-06 -4.1664771e-06 -4.8730442e-06 -6.0825291e-06 -3.214162 0 412000 -3.214162 -3.214162 -5.6741737e-08 -2.2871261e-08 -1.77291e-07 2.9937053e-08 -3.214162 0 412081 -3.214162 -3.214162 4.1442375e-08 5.082381e-08 2.1919373e-09 7.1311379e-08 -3.214162 0 Loop time of 4.86129 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21416082702 -3.21416195593 -3.21416195593 Force two-norm initial, final = 0.00240257 1.27947e-10 Force max component initial, final = 0.00231676 1.03067e-10 Final line search alpha, max atom move = 1 1.03067e-10 Iterations, force evaluations = 444 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4018 | 4.4018 | 4.4018 | 0.0 | 90.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12922 | 0.12922 | 0.12922 | 0.0 | 2.66 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.017341 | 0.017341 | 0.017341 | 0.0 | 0.36 Other | | 0.3127 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412081 -3.214293 -3.214293 -0.47811328 0.13585422 -0.097759366 -1.4724347 -3.214293 0 412100 -3.2142938 -3.2142938 -0.046579561 0.27267532 -0.20837051 -0.20404349 -3.2142938 0 412200 -3.2142939 -3.2142939 0.015262273 -0.0028044904 0.022342962 0.026248349 -3.2142939 0 412300 -3.2142939 -3.2142939 -0.0003578596 -0.00033331014 0.00037366338 -0.001113932 -3.2142939 0 412392 -3.2142939 -3.2142939 1.945398e-05 4.2463155e-05 3.3815909e-06 1.2517195e-05 -3.2142939 0 Loop time of 3.42519 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 = -3.2142929893 -3.21429394605 -3.21429394605 Force two-norm initial, final = 0.00220536 6.57177e-08 Force max component initial, final = 0.0021282 6.13723e-08 Final line search alpha, max atom move = 1 6.13723e-08 Iterations, force evaluations = 311 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1319 | 3.1319 | 3.1319 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032845 | 0.032845 | 0.032845 | 0.0 | 0.96 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.02 Other | | 0.2596 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412392 -3.2146939 -3.2146939 -1.4388802 0.43341926 -0.29382851 -4.4562314 -3.2146939 0 412400 -3.2147001 -3.2147001 -0.33930177 0.97086202 0.67887036 -2.6676377 -3.2147001 0 412500 -3.2147029 -3.2147029 -0.021201295 -0.034068386 -0.021462345 -0.0080731525 -3.2147029 0 412600 -3.2147029 -3.2147029 0.0063222202 0.0078033124 0.0039912539 0.0071720943 -3.2147029 0 412700 -3.2147029 -3.2147029 -0.0018620539 -0.0021345301 1.1079356e-05 -0.0034627109 -3.2147029 0 412800 -3.2147029 -3.2147029 0.00027089954 0.00041019722 -0.00053822311 0.00094072451 -3.2147029 0 412847 -3.2147029 -3.2147029 -4.4191232e-06 -4.9150325e-05 1.0878346e-05 2.5014609e-05 -3.2147029 0 Loop time of 4.86889 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2146939157 -3.21470289451 -3.21470289451 Force two-norm initial, final = 0.00667957 2.53754e-07 Force max component initial, final = 0.00644063 7.1029e-08 Final line search alpha, max atom move = 0.5 3.55145e-08 Iterations, force evaluations = 455 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3775 | 4.3775 | 4.3775 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088513 | 0.088513 | 0.088513 | 0.0 | 1.82 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.021384 | 0.021384 | 0.021384 | 0.0 | 0.44 Other | | 0.3813 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412847 -3.2153699 -3.2153699 -2.3939179 0.69236782 -0.49584526 -7.3782764 -3.2153699 0 412900 -3.2153947 -3.2153947 -0.067262722 0.042999813 -0.32744652 0.082658542 -3.2153947 0 413000 -3.2153948 -3.2153948 0.017563099 0.066716404 0.0081090338 -0.022136142 -3.2153948 0 413100 -3.2153949 -3.2153949 -0.068158263 -0.080520797 -0.067711575 -0.056242416 -3.2153949 0 413200 -3.2153949 -3.2153949 0.002698592 -0.027864842 0.031932716 0.0040279018 -3.2153949 0 413300 -3.2153949 -3.2153949 0.00012606422 0.00027247459 0.00037221637 -0.00026649831 -3.2153949 0 413400 -3.2153949 -3.2153949 -0.00011594328 -5.7507412e-05 -0.00019525147 -9.5070949e-05 -3.2153949 0 413500 -3.2153949 -3.2153949 9.7113465e-07 -1.4684718e-06 2.4303421e-06 1.9515336e-06 -3.2153949 0 413557 -3.2153949 -3.2153949 -1.0064781e-07 -3.7582291e-07 1.4534057e-07 -7.1461104e-08 -3.2153949 0 Loop time of 7.7893 on 1 procs for 710 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 = -3.21536989733 -3.21539492193 -3.21539492193 Force two-norm initial, final = 0.0110579 6.4744e-10 Force max component initial, final = 0.0106627 5.43011e-10 Final line search alpha, max atom move = 0.5 2.71506e-10 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9842 | 6.9842 | 6.9842 | 0.0 | 89.66 Neigh | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 0.02 Comm | 0.25716 | 0.25716 | 0.25716 | 0.0 | 3.30 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0017028 | 0.0017028 | 0.0017028 | 0.0 | 0.02 Other | | 0.5443 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413557 -3.2163299 -3.2163299 -3.3228651 0.94662965 -0.69394682 -10.221278 -3.2163299 0 413600 -3.2163771 -3.2163771 0.19332801 0.43277478 -0.1946826 0.34189184 -3.2163771 0 413700 -3.2163787 -3.2163787 -0.0037600356 -0.0011538637 -0.008702771 -0.001423472 -3.2163787 0 413800 -3.2163787 -3.2163787 0.0013205292 0.0030122625 -0.0039767266 0.0049260516 -3.2163787 0 413865 -3.2163787 -3.2163787 -0.00030821936 -0.00047772045 -7.6774297e-05 -0.00037016333 -3.2163787 0 Loop time of 3.42085 on 1 procs for 308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21632987431 -3.21637866534 -3.21637866534 Force two-norm initial, final = 0.0153187 8.94913e-07 Force max component initial, final = 0.0147685 6.90054e-07 Final line search alpha, max atom move = 1 6.90054e-07 Iterations, force evaluations = 308 615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1256 | 3.1256 | 3.1256 | 0.0 | 91.37 Neigh | 0.01788 | 0.01788 | 0.01788 | 0.0 | 0.52 Comm | 0.049355 | 0.049355 | 0.049355 | 0.0 | 1.44 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.02 Other | | 0.2271 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413865 -3.2175821 -3.2175821 -4.2019665 1.198914 -0.88430423 -12.920509 -3.2175821 0 413900 -3.2176554 -3.2176554 -0.5402319 -0.80954023 -0.35687709 -0.45427838 -3.2176554 0 414000 -3.217661 -3.217661 -0.21920957 -0.094034158 0.11347319 -0.67706774 -3.217661 0 414100 -3.2176612 -3.2176612 0.022635709 -0.012893214 0.096011422 -0.015211082 -3.2176612 0 414200 -3.2176613 -3.2176613 0.031374245 0.027438412 0.037376086 0.029308236 -3.2176613 0 414300 -3.2176613 -3.2176613 -0.0032196043 -0.0080970373 -0.0014937557 -6.8019934e-05 -3.2176613 0 414400 -3.2176613 -3.2176613 0.00041556855 0.00068434649 0.00014627623 0.00041608292 -3.2176613 0 414449 -3.2176613 -3.2176613 5.8928866e-05 3.9551868e-05 3.7096127e-05 0.0001001386 -3.2176613 0 Loop time of 6.37561 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21758212882 -3.21766127342 -3.21766127342 Force two-norm initial, final = 0.0193685 1.64951e-07 Force max component initial, final = 0.0186637 1.4465e-07 Final line search alpha, max atom move = 1 1.4465e-07 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7857 | 5.7857 | 5.7857 | 0.0 | 90.75 Neigh | 0.0016038 | 0.0016038 | 0.0016038 | 0.0 | 0.03 Comm | 0.17696 | 0.17696 | 0.17696 | 0.0 | 2.78 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.02 Other | | 0.4098 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 414449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414449 -3.2191275 -3.2191275 -5.0362988 1.3936433 -1.0753823 -15.427157 -3.2191275 0 414500 -3.2192372 -3.2192372 0.68347311 1.9197382 0.81331308 -0.68263194 -3.2192372 0 414600 -3.2192417 -3.2192417 -0.033293016 0.026968565 -0.0017104666 -0.12513715 -3.2192417 0 414700 -3.2192418 -3.2192418 -0.040071866 -0.043045049 -0.038054794 -0.039115755 -3.2192418 0 414800 -3.2192418 -3.2192418 0.0089925915 0.020151286 0.0071242736 -0.00029778548 -3.2192418 0 414900 -3.2192418 -3.2192418 -0.0017013569 0.0012342381 -0.00084403788 -0.005494271 -3.2192418 0 415000 -3.2192418 -3.2192418 -5.6048235e-08 -1.0365176e-07 -2.7385499e-07 2.0936205e-07 -3.2192418 0 415047 -3.2192418 -3.2192418 9.6275059e-07 -4.4483864e-07 2.836381e-06 4.9670943e-07 -3.2192418 0 Loop time of 6.5659 on 1 procs for 598 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 = -3.21912746444 -3.21924183943 -3.21924183943 Force two-norm initial, final = 0.0231267 4.21558e-09 Force max component initial, final = 0.0222773 4.09441e-09 Final line search alpha, max atom move = 1 4.09441e-09 Iterations, force evaluations = 598 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8536 | 5.8536 | 5.8536 | 0.0 | 89.15 Neigh | 0.017887 | 0.017887 | 0.017887 | 0.0 | 0.27 Comm | 0.178 | 0.178 | 0.178 | 0.0 | 2.71 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.01768 | 0.01768 | 0.01768 | 0.0 | 0.27 Other | | 0.4985 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415047 -3.2209505 -3.2209505 -5.7420396 1.5620746 -1.2393611 -17.548832 -3.2209505 0 415100 -3.2210946 -3.2210946 -0.18035118 -0.079395534 -0.17890985 -0.28274815 -3.2210946 0 415200 -3.2211001 -3.2211001 0.038398584 0.046754868 -0.010007575 0.078448459 -3.2211001 0 415300 -3.2211002 -3.2211002 0.013085547 0.022539428 0.0054492976 0.011267916 -3.2211002 0 415400 -3.2211002 -3.2211002 7.8051842e-05 -0.0028659946 0.00059252454 0.0025076256 -3.2211002 0 415500 -3.2211002 -3.2211002 0.0013272448 0.0018154127 0.0011914287 0.00097489292 -3.2211002 0 415600 -3.2211002 -3.2211002 3.1638958e-06 7.3708628e-06 6.2534142e-06 -4.1325897e-06 -3.2211002 0 415700 -3.2211002 -3.2211002 -2.6041661e-06 -1.4680399e-06 4.1885833e-06 -1.0533042e-05 -3.2211002 0 415800 -3.2211002 -3.2211002 -1.7895829e-08 -1.0516873e-07 4.7150428e-08 4.3308161e-09 -3.2211002 0 Loop time of 8.27425 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22095050688 -3.22110020705 -3.22110020705 Force two-norm initial, final = 0.026312 1.79443e-10 Force max component initial, final = 0.0253313 1.51732e-10 Final line search alpha, max atom move = 1 1.51732e-10 Iterations, force evaluations = 753 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4889 | 7.4889 | 7.4889 | 0.0 | 90.51 Neigh | 0.01785 | 0.01785 | 0.01785 | 0.0 | 0.22 Comm | 0.20655 | 0.20655 | 0.20655 | 0.0 | 2.50 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0018022 | 0.0018022 | 0.0018022 | 0.0 | 0.02 Other | | 0.5589 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415800 -3.2230017 -3.2230017 -6.2391239 1.6472065 -1.3506013 -19.013977 -3.2230017 0 415900 -3.2231763 -3.2231763 -0.12796974 -0.40318423 0.07827919 -0.059004195 -3.2231763 0 416000 -3.2231788 -3.2231788 0.032569323 0.12009208 0.12085704 -0.14324115 -3.2231788 0 416100 -3.2231791 -3.2231791 0.010318649 0.083735215 -0.0050853061 -0.047693962 -3.2231791 0 416200 -3.2231791 -3.2231791 0.0041695598 0.0065220723 0.0029395404 0.0030470665 -3.2231791 0 416300 -3.2231791 -3.2231791 0.0030830227 0.005349548 0.0010328703 0.0028666498 -3.2231791 0 416400 -3.2231791 -3.2231791 0.0027532979 0.0033127119 -0.00073401448 0.0056811964 -3.2231791 0 416500 -3.2231791 -3.2231791 0.0003358749 -0.00010600266 0.00036006675 0.00075356062 -3.2231791 0 416600 -3.2231791 -3.2231791 0.00036589672 0.00018755453 0.0001686675 0.00074146812 -3.2231791 0 416700 -3.2231791 -3.2231791 8.9599844e-06 4.8873684e-06 2.5058804e-06 1.9486705e-05 -3.2231791 0 416800 -3.2231791 -3.2231791 4.539195e-06 3.483704e-06 2.3592791e-07 9.8979532e-06 -3.2231791 0 416900 -3.2231791 -3.2231791 -4.0022669e-07 -4.6531025e-07 3.855367e-07 -1.1209065e-06 -3.2231791 0 417000 -3.2231791 -3.2231791 2.0863156e-07 5.4836622e-07 9.4865252e-08 -1.7336802e-08 -3.2231791 0 417048 -3.2231791 -3.2231791 -1.1494902e-08 -2.2125529e-08 5.980935e-09 -1.8340111e-08 -3.2231791 0 Loop time of 13.7903 on 1 procs for 1248 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22300166173 -3.22317908688 -3.22317908688 Force two-norm initial, final = 0.0285124 4.27582e-11 Force max component initial, final = 0.0274344 3.19063e-11 Final line search alpha, max atom move = 1 3.19063e-11 Iterations, force evaluations = 1248 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.433 | 12.433 | 12.433 | 0.0 | 90.16 Neigh | 0.040512 | 0.040512 | 0.040512 | 0.0 | 0.29 Comm | 0.27851 | 0.27851 | 0.27851 | 0.0 | 2.02 Output | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.00 Modify | 0.003099 | 0.003099 | 0.003099 | 0.0 | 0.02 Other | | 1.035 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 417048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417048 -3.2251747 -3.2251747 -6.394215 1.6082171 -1.3852375 -19.405625 -3.2251747 0 417100 -3.2253555 -3.2253555 -0.45948503 -0.52903093 -0.36486201 -0.48456215 -3.2253555 0 417200 -3.2253605 -3.2253605 -0.028090012 -0.027691699 -0.022553228 -0.034025109 -3.2253605 0 417300 -3.2253605 -3.2253605 0.00095931341 0.00065235965 -0.0016075891 0.0038331697 -3.2253605 0 417400 -3.2253605 -3.2253605 -0.00030065755 -0.00020115041 0.00027376851 -0.00097459074 -3.2253605 0 417500 -3.2253605 -3.2253605 -0.001294115 7.503527e-05 -0.00066612408 -0.0032912562 -3.2253605 0 417599 -3.2253605 -3.2253605 5.5664196e-06 8.9896965e-06 1.2846279e-05 -5.1367167e-06 -3.2253605 0 Loop time of 6.15959 on 1 procs for 551 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 = -3.22517469162 -3.22536053329 -3.22536053329 Force two-norm initial, final = 0.0291022 3.16125e-08 Force max component initial, final = 0.0279869 1.852e-08 Final line search alpha, max atom move = 1 1.852e-08 Iterations, force evaluations = 551 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5179 | 5.5179 | 5.5179 | 0.0 | 89.58 Neigh | 0.055324 | 0.055324 | 0.055324 | 0.0 | 0.90 Comm | 0.14418 | 0.14418 | 0.14418 | 0.0 | 2.34 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0014594 | 0.0014594 | 0.0014594 | 0.0 | 0.02 Other | | 0.4405 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417599 -3.2272808 -3.2272808 -6.0044757 1.3982311 -1.2637224 -18.147936 -3.2272808 0 417600 -3.2272873 -3.2272873 2.8344522 4.6260094 3.5349332 0.34241403 -3.2272873 0 417700 -3.2274419 -3.2274419 -0.18762052 -0.36673236 -0.21431289 0.01818368 -3.2274419 0 417800 -3.2274434 -3.2274434 -0.011252951 0.023735021 -0.096078713 0.03858484 -3.2274434 0 417900 -3.2274434 -3.2274434 -0.014047768 0.0084762358 -0.030023024 -0.020596517 -3.2274434 0 418000 -3.2274434 -3.2274434 0.0033318404 0.0018767035 0.0048214789 0.0032973387 -3.2274434 0 418100 -3.2274434 -3.2274434 -0.00096671489 -0.0027443993 -0.00083827876 0.00068253334 -3.2274434 0 418179 -3.2274434 -3.2274434 2.6369725e-05 0.00053785929 -0.00026118379 -0.00019756632 -3.2274434 0 Loop time of 6.49119 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2272808314 -3.22744342315 -3.22744342315 Force two-norm initial, final = 0.0272137 9.09504e-07 Force max component initial, final = 0.0261614 7.74941e-07 Final line search alpha, max atom move = 1 7.74941e-07 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8024 | 5.8024 | 5.8024 | 0.0 | 89.39 Neigh | 0.017922 | 0.017922 | 0.017922 | 0.0 | 0.28 Comm | 0.18223 | 0.18223 | 0.18223 | 0.0 | 2.81 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0016217 | 0.0016217 | 0.0016217 | 0.0 | 0.02 Other | | 0.4867 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 418179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418179 -3.2290388 -3.2290388 -4.8907709 0.96087116 -0.93471107 -14.698473 -3.2290388 0 418200 -3.2291327 -3.2291327 0.81369142 -1.1501479 1.400257 2.1909651 -3.2291327 0 418300 -3.2291439 -3.2291439 -0.029122773 0.40797474 -0.06785782 -0.42748524 -3.2291439 0 418400 -3.2291443 -3.2291443 -0.024102763 -0.03163913 -0.00037379756 -0.040295361 -3.2291443 0 418500 -3.2291443 -3.2291443 -0.038998699 -0.048179804 -0.042504678 -0.026311614 -3.2291443 0 418600 -3.2291444 -3.2291444 0.00042827582 0.00087861562 0.0011194193 -0.00071320744 -3.2291444 0 418700 -3.2291444 -3.2291444 4.1153129e-06 1.6623225e-05 -2.9650665e-05 2.5373379e-05 -3.2291444 0 418800 -3.2291444 -3.2291444 -3.3340572e-06 -3.4210032e-07 -4.0616811e-06 -5.5983902e-06 -3.2291444 0 418864 -3.2291444 -3.2291444 -1.0290238e-09 -6.5563283e-09 -2.6936841e-10 3.7386254e-09 -3.2291444 0 Loop time of 7.61526 on 1 procs for 685 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 = -3.22903878008 -3.22914435893 -3.22914435893 Force two-norm initial, final = 0.0220259 1.66215e-11 Force max component initial, final = 0.0211804 9.44352e-12 Final line search alpha, max atom move = 1 9.44352e-12 Iterations, force evaluations = 685 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7508 | 6.7508 | 6.7508 | 0.0 | 88.65 Neigh | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.02 Comm | 0.23232 | 0.23232 | 0.23232 | 0.0 | 3.05 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0017986 | 0.0017986 | 0.0017986 | 0.0 | 0.02 Other | | 0.6284 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418864 -3.2301174 -3.2301174 -2.9414128 0.30163536 -0.35375401 -8.7721198 -3.2301174 0 418900 -3.2301517 -3.2301517 0.014345432 0.030951019 -0.29640011 0.30848539 -3.2301517 0 419000 -3.230154 -3.230154 0.23467768 0.26333345 0.18028673 0.26041288 -3.230154 0 419100 -3.2301541 -3.2301541 0.055173233 0.063529517 0.130106 -0.028115822 -3.2301541 0 419200 -3.2301542 -3.2301542 -0.01433172 0.032848597 -0.019599117 -0.056244641 -3.2301542 0 419300 -3.2301542 -3.2301542 0.0024354141 0.0023349797 0.0024989098 0.0024723529 -3.2301542 0 419400 -3.2301542 -3.2301542 -1.6609736e-05 -3.4122316e-05 -1.7786169e-05 2.0792775e-06 -3.2301542 0 419494 -3.2301542 -3.2301542 -7.2008903e-06 -1.5274918e-06 -8.2229971e-06 -1.1852182e-05 -3.2301542 0 Loop time of 6.97403 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2301173572 -3.23015417515 -3.23015417515 Force two-norm initial, final = 0.0131182 2.1046e-08 Force max component initial, final = 0.0126367 1.70745e-08 Final line search alpha, max atom move = 1 1.70745e-08 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2324 | 6.2324 | 6.2324 | 0.0 | 89.37 Neigh | 0.017939 | 0.017939 | 0.017939 | 0.0 | 0.26 Comm | 0.18025 | 0.18025 | 0.18025 | 0.0 | 2.58 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.017753 | 0.017753 | 0.017753 | 0.0 | 0.25 Other | | 0.5254 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24960 ave 24960 max 24960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24960 Ave neighs/atom = 215.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419494 -3.2302581 -3.2302581 -0.33721527 -0.51275353 0.41656496 -0.91545723 -3.2302581 0 419500 -3.2302583 -3.2302583 -0.014885871 -0.056201079 -0.10697126 0.11851473 -3.2302583 0 419600 -3.2302585 -3.2302585 0.011741874 0.012574687 0.011488868 0.011162067 -3.2302585 0 419700 -3.2302585 -3.2302585 0.00043904905 0.00020278655 0.00015717436 0.00095718625 -3.2302585 0 419800 -3.2302585 -3.2302585 1.9584894e-07 -1.3374883e-06 -7.6895829e-07 2.6939934e-06 -3.2302585 0 419900 -3.2302585 -3.2302585 6.9517096e-08 5.9799536e-08 3.9708702e-08 1.0904305e-07 -3.2302585 0 419948 -3.2302585 -3.2302585 -4.0941391e-09 1.196499e-08 -9.8204937e-09 -1.4426914e-08 -3.2302585 0 Loop time of 5.04384 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23025805869 -3.23025845742 -3.23025845742 Force two-norm initial, final = 0.00166683 4.19647e-11 Force max component initial, final = 0.00131853 2.07791e-11 Final line search alpha, max atom move = 0.5 1.03896e-11 Iterations, force evaluations = 454 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5196 | 4.5196 | 4.5196 | 0.0 | 89.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17105 | 0.17105 | 0.17105 | 0.0 | 3.39 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.02 Other | | 0.3518 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419948 -3.2294264 -3.2294264 2.4363355 -1.3398259 1.2158864 7.4329459 -3.2294264 0 420000 -3.2294504 -3.2294504 0.45871848 0.55041801 0.46025595 0.36548147 -3.2294504 0 420100 -3.2294511 -3.2294511 0.0038629921 0.021579111 -0.040406647 0.030416512 -3.2294511 0 420200 -3.2294511 -3.2294511 8.0016868e-05 -0.0010299653 -0.00044922716 0.001719243 -3.2294511 0 420300 -3.2294511 -3.2294511 5.6206671e-06 7.6024336e-08 4.8493554e-06 1.1936622e-05 -3.2294511 0 420304 -3.2294511 -3.2294511 2.6434659e-08 2.423276e-07 -2.2187261e-07 5.8848988e-08 -3.2294511 0 Loop time of 3.95872 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 = -3.22942644067 -3.22945106294 -3.22945106294 Force two-norm initial, final = 0.0114036 1.27498e-08 Force max component initial, final = 0.0107055 2.05749e-09 Final line search alpha, max atom move = 0.5 1.02875e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4413 | 3.4413 | 3.4413 | 0.0 | 86.93 Neigh | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.04 Comm | 0.10069 | 0.10069 | 0.10069 | 0.0 | 2.54 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.02 Other | | 0.4141 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420304 -3.2278466 -3.2278466 4.7769686 -2.0053065 1.8345118 14.5017 -3.2278466 0 420400 -3.2279356 -3.2279356 0.27196047 -0.034451799 0.16486258 0.68547063 -3.2279356 0 420500 -3.2279362 -3.2279362 0.1141003 0.24965536 0.11495446 -0.022308915 -3.2279362 0 420600 -3.2279363 -3.2279363 -0.023402555 -0.0096950942 -0.020070266 -0.040442305 -3.2279363 0 420700 -3.2279363 -3.2279363 -0.0035265999 0.0045302713 -0.0050307945 -0.010079276 -3.2279363 0 420800 -3.2279363 -3.2279363 -0.0016458812 0.002696838 -0.0022458696 -0.005388612 -3.2279363 0 420900 -3.2279363 -3.2279363 -3.2403462e-07 6.999344e-07 -4.019463e-07 -1.270092e-06 -3.2279363 0 421000 -3.2279363 -3.2279363 -7.4291011e-09 2.0324044e-08 -7.4465068e-09 -3.5164841e-08 -3.2279363 0 421028 -3.2279363 -3.2279363 -9.4552576e-11 -8.6808557e-10 7.7065906e-10 -1.8623122e-10 -3.2279363 0 Loop time of 8.06559 on 1 procs for 724 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 = -3.2278466353 -3.22793631437 -3.22793631437 Force two-norm initial, final = 0.0220036 2.03085e-12 Force max component initial, final = 0.0208892 1.25096e-12 Final line search alpha, max atom move = 0.5 6.25482e-13 Iterations, force evaluations = 724 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.091 | 7.091 | 7.091 | 0.0 | 87.92 Neigh | 0.053692 | 0.053692 | 0.053692 | 0.0 | 0.67 Comm | 0.17373 | 0.17373 | 0.17373 | 0.0 | 2.15 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0018947 | 0.0018947 | 0.0018947 | 0.0 | 0.02 Other | | 0.745 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421028 -3.2258691 -3.2258691 6.2599018 -2.4107359 2.1835148 19.006927 -3.2258691 0 421100 -3.2260164 -3.2260164 0.083272534 -0.50543059 0.78963148 -0.034383288 -3.2260164 0 421200 -3.2260186 -3.2260186 0.16209239 0.24321561 0.14173836 0.10132319 -3.2260186 0 421300 -3.2260187 -3.2260187 0.038035025 0.05244929 0.011688842 0.049966943 -3.2260187 0 421400 -3.2260187 -3.2260187 0.0070070464 -0.071328674 0.10014713 -0.0077973187 -3.2260187 0 421500 -3.2260187 -3.2260187 -0.00018965432 0.0006997986 0.00075800454 -0.0020267661 -3.2260187 0 421592 -3.2260187 -3.2260187 0.00016059703 0.00044010932 2.5048824e-05 1.6632955e-05 -3.2260187 0 Loop time of 6.29206 on 1 procs for 564 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 = -3.22586912203 -3.22601873765 -3.22601873765 Force two-norm initial, final = 0.0287551 7.68776e-07 Force max component initial, final = 0.0273862 6.34456e-07 Final line search alpha, max atom move = 1 6.34456e-07 Iterations, force evaluations = 564 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5412 | 5.5412 | 5.5412 | 0.0 | 88.07 Neigh | 0.0078762 | 0.0078762 | 0.0078762 | 0.0 | 0.13 Comm | 0.25065 | 0.25065 | 0.25065 | 0.0 | 3.98 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.02 Other | | 0.4908 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421592 -3.2238059 -3.2238059 6.8347052 -2.531126 2.2315769 20.803665 -3.2238059 0 421600 -3.2239301 -3.2239301 -5.5494655 2.8672536 -11.404874 -8.1107765 -3.2239301 0 421700 -3.2239738 -3.2239738 0.49695144 0.83015829 0.1744551 0.48624093 -3.2239738 0 421800 -3.2239786 -3.2239786 0.33033348 0.51035339 0.30228619 0.17836086 -3.2239786 0 421900 -3.2239805 -3.2239805 0.25557755 0.21512601 0.47967736 0.071929283 -3.2239805 0 422000 -3.223982 -3.223982 -0.04540125 0.026360517 0.040903669 -0.20346794 -3.223982 0 422100 -3.2239821 -3.2239821 -0.019683391 -0.0087026426 0.0059183594 -0.05626589 -3.2239821 0 422200 -3.2239821 -3.2239821 -0.0038419456 -0.0008552733 -0.002351531 -0.0083190324 -3.2239821 0 422283 -3.2239821 -3.2239821 5.3577376e-05 -4.9511536e-06 2.7987225e-05 0.00013769606 -3.2239821 0 Loop time of 7.67236 on 1 procs for 691 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22380587026 -3.22398207212 -3.22398207212 Force two-norm initial, final = 0.03142 2.05546e-07 Force max component initial, final = 0.0299858 1.9846e-07 Final line search alpha, max atom move = 1 1.9846e-07 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0656 | 7.0656 | 7.0656 | 0.0 | 92.09 Neigh | 0.0046964 | 0.0046964 | 0.0046964 | 0.0 | 0.06 Comm | 0.13475 | 0.13475 | 0.13475 | 0.0 | 1.76 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0017252 | 0.0017252 | 0.0017252 | 0.0 | 0.02 Other | | 0.4653 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422283 -3.2218623 -3.2218623 6.7145156 -2.4104858 2.0857498 20.468283 -3.2218623 0 422300 -3.2220008 -3.2220008 0.71174594 1.697886 0.026525276 0.41082656 -3.2220008 0 422400 -3.2220281 -3.2220281 -0.16667044 0.18336818 -0.15526764 -0.52811187 -3.2220281 0 422500 -3.2220307 -3.2220307 -0.23185111 -0.2445448 -0.27153308 -0.17947546 -3.2220307 0 422600 -3.2220312 -3.2220312 -0.036674588 -0.068833986 -0.014641956 -0.026547824 -3.2220312 0 422700 -3.2220314 -3.2220314 0.011919245 0.03025975 0.025691532 -0.020193546 -3.2220314 0 422800 -3.2220314 -3.2220314 0.0045768886 0.0043421909 0.0042063187 0.0051821561 -3.2220314 0 422900 -3.2220314 -3.2220314 0.00093640283 -0.0010298453 -0.0017423614 0.0055814152 -3.2220314 0 423000 -3.2220314 -3.2220314 7.0893663e-05 -0.00087297577 -0.00039962109 0.0014852778 -3.2220314 0 423028 -3.2220314 -3.2220314 -1.1212254e-05 -3.6523464e-05 -5.1462564e-05 5.4349265e-05 -3.2220314 0 Loop time of 8.33224 on 1 procs for 745 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 = -3.2218622508 -3.2220314194 -3.2220314194 Force two-norm initial, final = 0.0308709 1.85707e-07 Force max component initial, final = 0.0295143 7.83661e-08 Final line search alpha, max atom move = 0.5 3.91831e-08 Iterations, force evaluations = 745 1487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5467 | 7.5467 | 7.5467 | 0.0 | 90.57 Neigh | 0.0063822 | 0.0063822 | 0.0063822 | 0.0 | 0.08 Comm | 0.12628 | 0.12628 | 0.12628 | 0.0 | 1.52 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0020409 | 0.0020409 | 0.0020409 | 0.0 | 0.02 Other | | 0.6504 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 423028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423028 -3.2201484 -3.2201484 6.093024 -2.1667352 1.8232809 18.622526 -3.2201484 0 423100 -3.2202831 -3.2202831 -0.12011766 0.15658876 0.12964272 -0.64658447 -3.2202831 0 423200 -3.2202885 -3.2202885 0.14585395 0.11668034 0.26446151 0.056419987 -3.2202885 0 423300 -3.2202889 -3.2202889 0.017123559 0.012053264 -0.033885019 0.073202432 -3.2202889 0 423400 -3.220289 -3.220289 -0.006204224 0.00042238939 -0.0017542262 -0.017280835 -3.220289 0 423500 -3.220289 -3.220289 0.0072855244 0.0061018183 0.0082954737 0.0074592813 -3.220289 0 423600 -3.220289 -3.220289 0.00019674064 0.0034842953 0.00031730753 -0.003211381 -3.220289 0 423700 -3.220289 -3.220289 -0.0011889981 -0.0019375551 -0.00042194674 -0.0012074923 -3.220289 0 423800 -3.220289 -3.220289 -5.5244483e-06 0.00020961914 -0.00018961922 -3.6573272e-05 -3.220289 0 423900 -3.220289 -3.220289 3.0342174e-05 -0.00016835625 0.00021643002 4.2952754e-05 -3.220289 0 424000 -3.220289 -3.220289 1.3935858e-06 4.4687877e-06 -1.6135997e-06 1.3255695e-06 -3.220289 0 424083 -3.220289 -3.220289 -1.0251571e-07 2.1375332e-07 -4.1760108e-07 -1.0369938e-07 -3.220289 0 Loop time of 11.7256 on 1 procs for 1055 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 = -3.22014842724 -3.22028903731 -3.22028903731 Force two-norm initial, final = 0.0280658 8.78055e-10 Force max component initial, final = 0.026864 6.02617e-10 Final line search alpha, max atom move = 0.5 3.01309e-10 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.494 | 10.494 | 10.494 | 0.0 | 89.49 Neigh | 0.053833 | 0.053833 | 0.053833 | 0.0 | 0.46 Comm | 0.25676 | 0.25676 | 0.25676 | 0.0 | 2.19 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.0028088 | 0.0028088 | 0.0028088 | 0.0 | 0.02 Other | | 0.9182 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424083 -3.2187126 -3.2187126 5.221017 -1.8206004 1.5114582 15.972193 -3.2187126 0 424100 -3.2187971 -3.2187971 1.4104591 1.4287985 2.6919508 0.11062807 -3.2187971 0 424200 -3.2188112 -3.2188112 0.51802894 0.37396006 0.79860791 0.38151885 -3.2188112 0 424300 -3.2188148 -3.2188148 0.18840949 0.14593286 0.25988122 0.15941438 -3.2188148 0 424400 -3.218816 -3.218816 0.12245906 0.13056509 0.11937081 0.11744127 -3.218816 0 424500 -3.2188169 -3.2188169 0.0073537341 0.0030975334 0.0077718445 0.011191824 -3.2188169 0 424600 -3.2188169 -3.2188169 0.0019969299 0.00183432 0.0008272711 0.0033291986 -3.2188169 0 424700 -3.2188169 -3.2188169 0.00047184266 1.2825936e-05 0.00039146097 0.0010112411 -3.2188169 0 424787 -3.2188169 -3.2188169 -1.7255726e-07 -2.2268794e-06 2.0737125e-06 -3.6450494e-07 -3.2188169 0 Loop time of 7.77911 on 1 procs for 704 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 = -3.21871257825 -3.21881687797 -3.21881687797 Force two-norm initial, final = 0.0240522 1.066e-08 Force max component initial, final = 0.0230497 3.21491e-09 Final line search alpha, max atom move = 0.5 1.60746e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0356 | 7.0356 | 7.0356 | 0.0 | 90.44 Neigh | 0.0048289 | 0.0048289 | 0.0048289 | 0.0 | 0.06 Comm | 0.26965 | 0.26965 | 0.26965 | 0.0 | 3.47 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 0.02 Other | | 0.4672 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424787 -3.2175705 -3.2175705 4.211468 -1.452795 1.1862972 12.900902 -3.2175705 0 424800 -3.2176264 -3.2176264 0.28126509 0.14001779 4.6521604 -3.9483829 -3.2176264 0 424900 -3.2176393 -3.2176393 0.11904783 0.0020670065 0.2150244 0.14005208 -3.2176393 0 425000 -3.2176394 -3.2176394 0.00041311706 -0.0043804183 0.0098811148 -0.0042613453 -3.2176394 0 425100 -3.2176394 -3.2176394 -0.0030563741 -0.0053860503 0.0010537767 -0.0048368488 -3.2176394 0 425176 -3.2176394 -3.2176394 4.8753374e-05 0.00019785167 -0.000549027 0.00049743545 -3.2176394 0 Loop time of 4.28807 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 = -3.21757047665 -3.21763936734 -3.21763936734 Force two-norm initial, final = 0.0194159 1.12806e-06 Force max component initial, final = 0.018624 7.92793e-07 Final line search alpha, max atom move = 1 7.92793e-07 Iterations, force evaluations = 389 775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9912 | 3.9912 | 3.9912 | 0.0 | 93.08 Neigh | 0.053664 | 0.053664 | 0.053664 | 0.0 | 1.25 Comm | 0.053141 | 0.053141 | 0.053141 | 0.0 | 1.24 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.02 Other | | 0.1889 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425176 -3.2167221 -3.2167221 3.1518852 -1.0752735 0.86489721 9.6660318 -3.2167221 0 425200 -3.2167576 -3.2167576 0.32158562 0.412259 0.98865764 -0.43615979 -3.2167576 0 425300 -3.2167613 -3.2167613 -0.17192351 -0.10700021 -0.28669333 -0.122077 -3.2167613 0 425400 -3.2167613 -3.2167613 -0.0090752153 -0.010380362 -0.018631376 0.0017860922 -3.2167613 0 425500 -3.2167613 -3.2167613 -0.0021629914 -0.010052168 0.0079452907 -0.004382097 -3.2167613 0 425600 -3.2167613 -3.2167613 0.0022357255 0.0018086329 0.0024174266 0.0024811172 -3.2167613 0 425700 -3.2167613 -3.2167613 -3.2841043e-05 -5.9946949e-05 -6.9018815e-05 3.0442636e-05 -3.2167613 0 425800 -3.2167613 -3.2167613 -1.0336123e-05 -8.7467276e-06 -1.1626576e-05 -1.0635064e-05 -3.2167613 0 425853 -3.2167613 -3.2167613 -3.374906e-07 -3.5890382e-07 -3.8996746e-07 -2.6360051e-07 -3.2167613 0 Loop time of 7.50974 on 1 procs for 677 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21672207301 -3.2167613231 -3.2167613231 Force two-norm initial, final = 0.0145401 1.013e-09 Force max component initial, final = 0.0139581 5.63242e-10 Final line search alpha, max atom move = 1 5.63242e-10 Iterations, force evaluations = 677 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7433 | 6.7433 | 6.7433 | 0.0 | 89.79 Neigh | 0.023535 | 0.023535 | 0.023535 | 0.0 | 0.31 Comm | 0.22808 | 0.22808 | 0.22808 | 0.0 | 3.04 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0017567 | 0.0017567 | 0.0017567 | 0.0 | 0.02 Other | | 0.5128 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425853 -3.2161619 -3.2161619 2.0911889 -0.70004031 0.56644441 6.4071626 -3.2161619 0 425900 -3.2161782 -3.2161782 0.019382925 0.087205352 0.3345252 -0.36358177 -3.2161782 0 426000 -3.2161792 -3.2161792 0.017521563 -0.1332122 -0.06229001 0.2480669 -3.2161792 0 426100 -3.2161794 -3.2161794 -0.027425475 0.016667583 -0.023105412 -0.075838597 -3.2161794 0 426200 -3.2161794 -3.2161794 0.02720417 0.026197492 0.01706541 0.038349607 -3.2161794 0 426300 -3.2161794 -3.2161794 0.0056696826 0.0045443946 0.0054884595 0.0069761938 -3.2161794 0 426400 -3.2161794 -3.2161794 0.00072517135 0.00058777319 -0.0016405369 0.0032282778 -3.2161794 0 426500 -3.2161794 -3.2161794 0.0028745894 0.0046240791 0.00088761559 0.0031120735 -3.2161794 0 426600 -3.2161794 -3.2161794 -0.00055418907 0.00038478926 -0.0018728419 -0.00017451454 -3.2161794 0 426670 -3.2161794 -3.2161794 8.038399e-05 0.00035439449 -0.00024994391 0.00013670139 -3.2161794 0 Loop time of 9.08182 on 1 procs for 817 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21616186676 -3.21617939874 -3.21617939874 Force two-norm initial, final = 0.00963431 6.77512e-07 Force max component initial, final = 0.00925423 5.11955e-07 Final line search alpha, max atom move = 1 5.11955e-07 Iterations, force evaluations = 817 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1583 | 8.1583 | 8.1583 | 0.0 | 89.83 Neigh | 0.001581 | 0.001581 | 0.001581 | 0.0 | 0.02 Comm | 0.24793 | 0.24793 | 0.24793 | 0.0 | 2.73 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.018398 | 0.018398 | 0.018398 | 0.0 | 0.20 Other | | 0.6552 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426670 -3.2158836 -3.2158836 1.0518465 -0.34074405 0.28133786 3.2149456 -3.2158836 0 426700 -3.2158877 -3.2158877 0.44672008 0.55488653 0.504966 0.28030771 -3.2158877 0 426800 -3.2158881 -3.2158881 0.050033483 0.083921184 0.096225794 -0.030046528 -3.2158881 0 426900 -3.2158881 -3.2158881 0.0009597456 0.0068540342 0.0049004013 -0.0088751986 -3.2158881 0 427000 -3.2158881 -3.2158881 -0.0011203433 0.00033370389 0.00076170501 -0.0044564388 -3.2158881 0 427100 -3.2158881 -3.2158881 -9.0091816e-06 -3.9344293e-05 -1.5011682e-05 2.732843e-05 -3.2158881 0 427173 -3.2158881 -3.2158881 4.7356385e-05 2.9325729e-05 6.5522753e-05 4.7220673e-05 -3.2158881 0 Loop time of 5.52201 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21588364927 -3.2158880994 -3.2158880994 Force two-norm initial, final = 0.00483033 1.24475e-07 Force max component initial, final = 0.00464423 9.46594e-08 Final line search alpha, max atom move = 1 9.46594e-08 Iterations, force evaluations = 503 1001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0208 | 5.0208 | 5.0208 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15737 | 0.15737 | 0.15737 | 0.0 | 2.85 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.02 Other | | 0.3423 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427173 -3.2158841 -3.2158841 0.010118326 -0.0093453654 0.0047467861 0.034953558 -3.2158841 0 427200 -3.2158841 -3.2158841 0.0013522501 0.0011730389 0.0015955744 0.001288137 -3.2158841 0 427300 -3.2158841 -3.2158841 0.0002441797 0.00025180808 0.00023734845 0.00024338256 -3.2158841 0 427400 -3.2158841 -3.2158841 0.00014684011 0.00012679323 0.00012157329 0.00019215381 -3.2158841 0 427500 -3.2158841 -3.2158841 1.6806174e-05 -2.0716127e-05 4.515708e-05 2.5977568e-05 -3.2158841 0 427526 -3.2158841 -3.2158841 -7.9420212e-07 1.921463e-06 -3.7220218e-06 -5.8204759e-07 -3.2158841 0 Loop time of 3.89763 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 = -3.21588406538 -3.21588406619 -3.21588406619 Force two-norm initial, final = 5.54274e-05 8.56156e-09 Force max component initial, final = 5.0497e-05 5.37716e-09 Final line search alpha, max atom move = 0.5 2.68858e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5411 | 3.5411 | 3.5411 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07186 | 0.07186 | 0.07186 | 0.0 | 1.84 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.017209 | 0.017209 | 0.017209 | 0.0 | 0.44 Other | | 0.2673 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427526 -3.2161631 -3.2161631 -0.98640828 0.32921417 -0.26141486 -3.0270241 -3.2161631 0 427600 -3.2161672 -3.2161672 -0.0073055797 -0.084180235 0.036261953 0.026001543 -3.2161672 0 427700 -3.2161672 -3.2161672 -0.0023953836 0.0030500097 0.00043020232 -0.010666363 -3.2161672 0 427800 -3.2161672 -3.2161672 0.0039626073 0.0062257597 0.00014535074 0.0055167115 -3.2161672 0 427894 -3.2161672 -3.2161672 -3.68263e-07 1.8148793e-05 2.2959135e-05 -4.2212717e-05 -3.2161672 0 Loop time of 4.06466 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 = -3.21616310392 -3.21616720228 -3.21616720228 Force two-norm initial, final = 0.00454939 1.24833e-07 Force max component initial, final = 0.00437311 6.09842e-08 Final line search alpha, max atom move = 0.5 3.04921e-08 Iterations, force evaluations = 368 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7096 | 3.7096 | 3.7096 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084853 | 0.084853 | 0.084853 | 0.0 | 2.09 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.02 Other | | 0.2691 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427894 -3.2167243 -3.2167243 -1.9692235 0.64384345 -0.53110144 -6.0204126 -3.2167243 0 427900 -3.2167352 -3.2167352 -0.41333737 -0.45574856 -0.48250593 -0.30175762 -3.2167352 0 428000 -3.2167407 -3.2167407 0.010156924 0.0056906016 -0.05083119 0.07561136 -3.2167407 0 428100 -3.2167408 -3.2167408 0.020487609 -0.0050971433 0.046847626 0.019712343 -3.2167408 0 428200 -3.2167408 -3.2167408 0.0021329237 0.013455444 -0.012376262 0.0053195891 -3.2167408 0 428300 -3.2167408 -3.2167408 0.00016245409 7.8360185e-05 3.2882963e-05 0.00037611911 -3.2167408 0 428400 -3.2167408 -3.2167408 7.1545333e-06 1.6628615e-05 2.1904025e-05 -1.706904e-05 -3.2167408 0 428458 -3.2167408 -3.2167408 9.4492786e-07 -4.48087e-10 4.2772977e-07 2.4075019e-06 -3.2167408 0 Loop time of 6.20089 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.21672428343 -3.21674076461 -3.21674076461 Force two-norm initial, final = 0.00904839 4.05016e-09 Force max component initial, final = 0.00869698 3.47783e-09 Final line search alpha, max atom move = 0.5 1.73891e-09 Iterations, force evaluations = 564 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6038 | 5.6038 | 5.6038 | 0.0 | 90.37 Neigh | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 0.03 Comm | 0.079016 | 0.079016 | 0.079016 | 0.0 | 1.27 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 0.02 Other | | 0.5148 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428458 -3.2175737 -3.2175737 -2.9112562 0.94867243 -0.78223004 -8.9002111 -3.2175737 0 428500 -3.2176079 -3.2176079 0.044990848 -0.10608505 -0.040399831 0.28145743 -3.2176079 0 428600 -3.21761 -3.21761 0.074194909 0.22167947 -0.079965364 0.080870623 -3.21761 0 428700 -3.2176103 -3.2176103 -0.093688475 -0.18847989 -0.09647152 0.0038859839 -3.2176103 0 428800 -3.2176103 -3.2176103 -0.016066026 -0.032952754 -0.0096234003 -0.0056219241 -3.2176103 0 428900 -3.2176103 -3.2176103 0.00054672403 0.0010735529 0.00040129129 0.00016532791 -3.2176103 0 429000 -3.2176103 -3.2176103 -8.4551069e-05 -6.3277249e-05 -0.00016109528 -2.9280681e-05 -3.2176103 0 429100 -3.2176103 -3.2176103 3.1562586e-07 3.7147725e-07 2.5699189e-07 3.1840845e-07 -3.2176103 0 429167 -3.2176103 -3.2176103 4.34504e-10 -1.6655356e-08 -6.4938572e-09 2.4452725e-08 -3.2176103 0 Loop time of 7.83389 on 1 procs for 709 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 = -3.21757368319 -3.21761034136 -3.21761034136 Force two-norm initial, final = 0.0133778 5.46625e-11 Force max component initial, final = 0.0128552 3.53187e-11 Final line search alpha, max atom move = 0.5 1.76593e-11 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0859 | 7.0859 | 7.0859 | 0.0 | 90.45 Neigh | 0.0016289 | 0.0016289 | 0.0016289 | 0.0 | 0.02 Comm | 0.26641 | 0.26641 | 0.26641 | 0.0 | 3.40 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0017762 | 0.0017762 | 0.0017762 | 0.0 | 0.02 Other | | 0.4779 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429167 -3.2187159 -3.2187159 -3.8152187 1.2477359 -1.0473113 -11.646081 -3.2187159 0 429200 -3.2187732 -3.2187732 -0.81886025 -1.5855335 0.58990717 -1.4609544 -3.2187732 0 429300 -3.2187789 -3.2187789 0.41592418 0.16362136 0.54054081 0.54361037 -3.2187789 0 429400 -3.2187795 -3.2187795 -0.063059162 -0.15980969 0.030537648 -0.059905443 -3.2187795 0 429500 -3.2187796 -3.2187796 -0.02676747 -0.034571178 -0.022408571 -0.023322661 -3.2187796 0 429600 -3.2187796 -3.2187796 0.00034664435 -0.0025642137 0.0013237127 0.0022804341 -3.2187796 0 429700 -3.2187796 -3.2187796 0.00027875953 0.00039648462 0.00016764643 0.00027214753 -3.2187796 0 429800 -3.2187796 -3.2187796 -3.5339992e-06 -7.1817366e-06 3.3531639e-06 -6.773425e-06 -3.2187796 0 429871 -3.2187796 -3.2187796 3.3250547e-07 -1.9217978e-07 -1.8747887e-07 1.3771751e-06 -3.2187796 0 Loop time of 7.8383 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21871586804 -3.21877960602 -3.21877960602 Force two-norm initial, final = 0.0175111 2.20061e-09 Force max component initial, final = 0.0168175 1.98871e-09 Final line search alpha, max atom move = 0.5 9.94355e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0161 | 7.0161 | 7.0161 | 0.0 | 89.51 Neigh | 0.01951 | 0.01951 | 0.01951 | 0.0 | 0.25 Comm | 0.20126 | 0.20126 | 0.20126 | 0.0 | 2.57 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.018201 | 0.018201 | 0.018201 | 0.0 | 0.23 Other | | 0.583 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429871 -3.2201485 -3.2201485 -4.6487088 1.5211005 -1.3055858 -14.161641 -3.2201485 0 429900 -3.2202332 -3.2202332 0.5033214 0.3144095 0.033083145 1.1624716 -3.2202332 0 430000 -3.2202419 -3.2202419 -0.010843463 0.077716111 0.49637526 -0.60662176 -3.2202419 0 430100 -3.2202437 -3.2202437 -0.18339553 -0.17180854 -0.13250118 -0.24587686 -3.2202437 0 430200 -3.2202439 -3.2202439 -0.068328479 -0.063671872 -0.16381363 0.022500063 -3.2202439 0 430300 -3.220244 -3.220244 -0.0020154019 -0.0086768358 0.0086065523 -0.0059759224 -3.220244 0 430400 -3.220244 -3.220244 -0.018381299 -0.0030236319 -0.044972706 -0.0071475596 -3.220244 0 430500 -3.220244 -3.220244 0.00030571607 0.00029656425 0.0001397843 0.00048079966 -3.220244 0 430575 -3.220244 -3.220244 -2.606107e-06 -1.5500401e-05 7.1928458e-06 4.8923439e-07 -3.220244 0 Loop time of 7.79594 on 1 procs for 704 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 = -3.22014847538 -3.2202440112 -3.2202440112 Force two-norm initial, final = 0.0213017 3.08568e-08 Force max component initial, final = 0.0204442 2.23681e-08 Final line search alpha, max atom move = 0.5 1.1184e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0786 | 7.0786 | 7.0786 | 0.0 | 90.80 Neigh | 0.017862 | 0.017862 | 0.017862 | 0.0 | 0.23 Comm | 0.12725 | 0.12725 | 0.12725 | 0.0 | 1.63 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.034406 | 0.034406 | 0.034406 | 0.0 | 0.44 Other | | 0.5376 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430575 -3.2218521 -3.2218521 -5.3436298 1.7840319 -1.5442981 -16.270623 -3.2218521 0 430600 -3.2219609 -3.2219609 2.7880128 4.0695796 0.74907963 3.5453792 -3.2219609 0 430700 -3.2219793 -3.2219793 0.32575244 -0.25744553 0.16111923 1.0735836 -3.2219793 0 430800 -3.2219798 -3.2219798 0.012162042 -0.0041672589 -0.00029846441 0.040951848 -3.2219798 0 430900 -3.2219799 -3.2219799 -0.024763175 -0.053781171 -0.020896708 0.00038835501 -3.2219799 0 431000 -3.2219799 -3.2219799 -0.032649959 -0.031149531 -0.027494192 -0.039306154 -3.2219799 0 431100 -3.2219799 -3.2219799 0.009590038 0.016170105 0.0050458103 0.0075541985 -3.2219799 0 431200 -3.2219799 -3.2219799 -0.00013988755 9.7300716e-05 -0.0003810576 -0.00013590577 -3.2219799 0 431282 -3.2219799 -3.2219799 -1.3035249e-08 -1.7231083e-08 -7.9554222e-07 7.7366756e-07 -3.2219799 0 Loop time of 7.75521 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 = -3.22185214777 -3.22197990234 -3.22197990234 Force two-norm initial, final = 0.0244911 1.93683e-08 Force max component initial, final = 0.0234806 4.40071e-09 Final line search alpha, max atom move = 0.5 2.20036e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0749 | 7.0749 | 7.0749 | 0.0 | 91.23 Neigh | 0.019457 | 0.019457 | 0.019457 | 0.0 | 0.25 Comm | 0.12297 | 0.12297 | 0.12297 | 0.0 | 1.59 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.017967 | 0.017967 | 0.017967 | 0.0 | 0.23 Other | | 0.5196 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431282 -3.2237736 -3.2237736 -5.8339668 1.9733306 -1.7531679 -17.722063 -3.2237736 0 431300 -3.2238987 -3.2238987 1.9239198 -0.016089571 2.7296513 3.0581976 -3.2238987 0 431400 -3.2239228 -3.2239228 -0.24117884 0.15453722 -1.1102786 0.23220487 -3.2239228 0 431500 -3.2239264 -3.2239264 -0.10604614 -0.21491293 -0.12108964 0.017864142 -3.2239264 0 431600 -3.2239265 -3.2239265 -0.086832463 -0.10330192 -0.017132275 -0.1400632 -3.2239265 0 431700 -3.2239266 -3.2239266 -0.047114476 -0.0058447301 -0.10273694 -0.032761759 -3.2239266 0 431800 -3.2239266 -3.2239266 -2.9888828e-05 -1.7645091e-05 -7.1986384e-05 -3.5010067e-08 -3.2239266 0 431900 -3.2239266 -3.2239266 -1.2608232e-05 2.051638e-06 -1.6699117e-05 -2.3177216e-05 -3.2239266 0 431992 -3.2239266 -3.2239266 5.5137246e-10 -4.2681419e-10 2.3966629e-09 -3.1573135e-10 -3.2239266 0 Loop time of 7.8016 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 = -3.22377355517 -3.22392660219 -3.22392660219 Force two-norm initial, final = 0.0266969 1.96264e-10 Force max component initial, final = 0.0255653 4.14816e-11 Final line search alpha, max atom move = 0.5 2.07408e-11 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9571 | 6.9571 | 6.9571 | 0.0 | 89.18 Neigh | 0.0031278 | 0.0031278 | 0.0031278 | 0.0 | 0.04 Comm | 0.22943 | 0.22943 | 0.22943 | 0.0 | 2.94 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.038313 | 0.038313 | 0.038313 | 0.0 | 0.49 Other | | 0.5734 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431992 -3.2258033 -3.2258033 -5.9599589 2.0756642 -1.8797394 -18.075802 -3.2258033 0 432000 -3.2259117 -3.2259117 1.7686737 2.6262292 3.2849288 -0.60513678 -3.2259117 0 432100 -3.2259564 -3.2259564 0.89091987 1.2465319 0.0024808124 1.4237469 -3.2259564 0 432200 -3.2259623 -3.2259623 0.045241082 0.064223675 0.26241461 -0.19091503 -3.2259623 0 432300 -3.2259632 -3.2259632 -0.11016606 -0.31903096 -0.096315848 0.084848618 -3.2259632 0 432400 -3.2259635 -3.2259635 -0.012295114 -0.0073197059 0.0042151955 -0.033780833 -3.2259635 0 432500 -3.2259635 -3.2259635 0.0033780315 -0.013046488 0.0061957842 0.016984799 -3.2259635 0 432600 -3.2259635 -3.2259635 0.00053247549 0.0029200054 -0.00062999581 -0.00069258315 -3.2259635 0 432699 -3.2259635 -3.2259635 4.1565566e-06 6.3981165e-06 4.1524182e-06 1.9191352e-06 -3.2259635 0 Loop time of 7.7381 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 = -3.22580330909 -3.22596352829 -3.22596352829 Force two-norm initial, final = 0.0272616 1.3094e-07 Force max component initial, final = 0.0260648 2.85926e-08 Final line search alpha, max atom move = 0.5 1.42963e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9068 | 6.9068 | 6.9068 | 0.0 | 89.26 Neigh | 0.037264 | 0.037264 | 0.037264 | 0.0 | 0.48 Comm | 0.20145 | 0.20145 | 0.20145 | 0.0 | 2.60 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.001826 | 0.001826 | 0.001826 | 0.0 | 0.02 Other | | 0.5905 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 432699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432699 -3.2277504 -3.2277504 -5.5376879 2.0305176 -1.8607611 -16.78282 -3.2277504 0 432700 -3.227756 -3.227756 2.6720165 4.5513412 3.0407104 0.42399788 -3.227756 0 432800 -3.2278832 -3.2278832 -0.14098125 0.25356672 -0.56092606 -0.1155844 -3.2278832 0 432900 -3.2278877 -3.2278877 -0.0088436453 -0.14459421 0.10945718 0.0086060926 -3.2278877 0 433000 -3.2278884 -3.2278884 -0.040358369 0.025282584 0.016249297 -0.16260699 -3.2278884 0 433100 -3.2278886 -3.2278886 -0.0040183781 0.019835991 -0.0035274415 -0.028363684 -3.2278886 0 433200 -3.2278886 -3.2278886 0.00087219563 0.0065390231 -0.0047044305 0.00078199432 -3.2278886 0 433300 -3.2278886 -3.2278886 0.00022640792 0.00041277345 1.6743837e-05 0.00024970647 -3.2278886 0 433382 -3.2278886 -3.2278886 6.5432815e-05 0.00030414308 -6.8951682e-05 -3.8892952e-05 -3.2278886 0 Loop time of 7.51265 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22775039385 -3.22788855434 -3.22788855434 Force two-norm initial, final = 0.0253551 4.7026e-07 Force max component initial, final = 0.0241905 4.38164e-07 Final line search alpha, max atom move = 1 4.38164e-07 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8503 | 6.8503 | 6.8503 | 0.0 | 91.18 Neigh | 0.019365 | 0.019365 | 0.019365 | 0.0 | 0.26 Comm | 0.085888 | 0.085888 | 0.085888 | 0.0 | 1.14 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0018153 | 0.0018153 | 0.0018153 | 0.0 | 0.02 Other | | 0.555 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433382 -3.229334 -3.229334 -4.3800129 1.7723734 -1.6376095 -13.274803 -3.229334 0 433400 -3.229407 -3.229407 2.1278471 0.081024282 3.5130707 2.7894465 -3.229407 0 433500 -3.2294177 -3.2294177 0.45975151 0.34711856 0.76137739 0.27075858 -3.2294177 0 433600 -3.2294194 -3.2294194 -0.062256971 0.027682707 -0.18617938 -0.028274245 -3.2294194 0 433700 -3.2294196 -3.2294196 -0.066492037 -0.075008422 -0.087081425 -0.037386264 -3.2294196 0 433800 -3.2294196 -3.2294196 0.010365365 0.015038062 0.017612717 -0.0015546843 -3.2294196 0 433900 -3.2294196 -3.2294196 -0.0018234441 0.00066498395 0.001679412 -0.0078147282 -3.2294196 0 434000 -3.2294196 -3.2294196 -0.0022682374 -0.0032352498 -0.0017576983 -0.001811764 -3.2294196 0 434100 -3.2294196 -3.2294196 -0.00022837922 -0.00020177722 -0.00022618029 -0.00025718014 -3.2294196 0 434200 -3.2294196 -3.2294196 0.00017278797 0.00057487748 -5.6294666e-05 -2.1889117e-07 -3.2294196 0 434204 -3.2294196 -3.2294196 -4.8816237e-06 0.00018426771 4.3722937e-05 -0.00024263552 -3.2294196 0 Loop time of 8.99936 on 1 procs for 822 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22933402018 -3.22941964655 -3.22941964655 Force two-norm initial, final = 0.0201188 4.73285e-07 Force max component initial, final = 0.0191272 3.49629e-07 Final line search alpha, max atom move = 1 3.49629e-07 Iterations, force evaluations = 822 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2119 | 8.2119 | 8.2119 | 0.0 | 91.25 Neigh | 0.019429 | 0.019429 | 0.019429 | 0.0 | 0.22 Comm | 0.12949 | 0.12949 | 0.12949 | 0.0 | 1.44 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0021045 | 0.0021045 | 0.0021045 | 0.0 | 0.02 Other | | 0.6361 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24976 ave 24976 max 24976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24976 Ave neighs/atom = 215.31 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 : 434204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434204 -3.2302259 -3.2302259 -2.396978 1.2542499 -1.1605315 -7.2846525 -3.2302259 0 434300 -3.2302511 -3.2302511 -0.03814553 -0.040089265 0.0077444623 -0.082091788 -3.2302511 0 434400 -3.2302512 -3.2302512 0.024941409 0.040589803 0.019959924 0.014274501 -3.2302512 0 434500 -3.2302512 -3.2302512 -0.004101388 -0.0013962566 -0.026640025 0.015732118 -3.2302512 0 434600 -3.2302512 -3.2302512 0.0010678734 0.0013535752 0.00095115757 0.00089888731 -3.2302512 0 434659 -3.2302512 -3.2302512 0.00013618613 0.00046612777 -0.00011581845 5.8249068e-05 -3.2302512 0 Loop time of 4.99985 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23022589327 -3.23025119101 -3.23025119101 Force two-norm initial, final = 0.0111536 7.56065e-07 Force max component initial, final = 0.0104934 6.71288e-07 Final line search alpha, max atom move = 1 6.71288e-07 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4733 | 4.4733 | 4.4733 | 0.0 | 89.47 Neigh | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 0.03 Comm | 0.073615 | 0.073615 | 0.073615 | 0.0 | 1.47 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.017426 | 0.017426 | 0.017426 | 0.0 | 0.35 Other | | 0.4337 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24964 ave 24964 max 24964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24964 Ave neighs/atom = 215.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434659 -3.2301738 -3.2301738 0.25375966 0.52290038 -0.44362578 0.68200438 -3.2301738 0 434700 -3.230174 -3.230174 0.0077291311 0.021054223 -0.00020237257 0.0023355425 -3.230174 0 434800 -3.230174 -3.230174 -0.0016185688 0.00056300651 -0.0044893105 -0.0009294024 -3.230174 0 434900 -3.230174 -3.230174 -0.00023492506 -0.00049657191 -2.3692399e-05 -0.00018451087 -3.230174 0 435000 -3.230174 -3.230174 -6.0999769e-05 -0.00011683458 -6.0490265e-05 -5.6744583e-06 -3.230174 0 435014 -3.230174 -3.230174 -7.8805105e-09 3.3180497e-06 2.7972031e-06 -6.1388943e-06 -3.230174 0 Loop time of 3.87753 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 = -3.23017378433 -3.23017399988 -3.23017399988 Force two-norm initial, final = 0.0014178 1.98618e-08 Force max component initial, final = 0.000982274 8.84168e-09 Final line search alpha, max atom move = 0.5 4.42084e-09 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5007 | 3.5007 | 3.5007 | 0.0 | 90.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067892 | 0.067892 | 0.067892 | 0.0 | 1.75 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.01717 | 0.01717 | 0.01717 | 0.0 | 0.44 Other | | 0.2916 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435014 -3.2291511 -3.2291511 3.0528635 -0.32654938 0.35811602 9.127024 -3.2291511 0 435100 -3.2291875 -3.2291875 0.013346705 -0.075925838 0.10254962 0.013416332 -3.2291875 0 435200 -3.2291876 -3.2291876 -0.0069129962 -0.0017386552 -0.0015589559 -0.017441377 -3.2291876 0 435300 -3.2291877 -3.2291877 0.0057841646 0.0073695255 0.0033378793 0.006645089 -3.2291877 0 435400 -3.2291877 -3.2291877 0.00097517542 0.0013139686 -0.00013722446 0.0017487821 -3.2291877 0 435500 -3.2291877 -3.2291877 7.5760449e-05 0.00017208497 6.3622106e-05 -8.4257277e-06 -3.2291877 0 435600 -3.2291877 -3.2291877 3.5729841e-08 2.6626606e-08 7.7760004e-08 2.8029126e-09 -3.2291877 0 435700 -3.2291877 -3.2291877 1.037156e-10 -1.5833332e-10 1.9914798e-10 2.7033213e-10 -3.2291877 0 435725 -3.2291877 -3.2291877 4.4092164e-11 3.1101046e-11 5.3252225e-11 4.7923222e-11 -3.2291877 0 Loop time of 7.83517 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22915107405 -3.22918765566 -3.22918765566 Force two-norm initial, final = 0.0136495 1.21084e-13 Force max component initial, final = 0.0131456 7.671e-14 Final line search alpha, max atom move = 1 7.671e-14 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2162 | 7.2162 | 7.2162 | 0.0 | 92.10 Neigh | 0.019482 | 0.019482 | 0.019482 | 0.0 | 0.25 Comm | 0.1361 | 0.1361 | 0.1361 | 0.0 | 1.74 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.018142 | 0.018142 | 0.018142 | 0.0 | 0.23 Other | | 0.4449 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435725 -3.2273902 -3.2273902 5.404125 -1.1104343 1.0436247 16.279185 -3.2273902 0 435800 -3.2274931 -3.2274931 0.28023177 0.74234375 0.052924382 0.045427175 -3.2274931 0 435900 -3.2274992 -3.2274992 0.22411416 0.32170437 -0.07952044 0.43015854 -3.2274992 0 436000 -3.2275008 -3.2275008 0.25495093 0.32040056 0.19903895 0.24541327 -3.2275008 0 436100 -3.2275019 -3.2275019 -0.044345477 -0.014992309 0.060736151 -0.17878027 -3.2275019 0 436200 -3.227502 -3.227502 -0.0010815961 -0.0012739457 -0.00070663328 -0.0012642092 -3.227502 0 436300 -3.227502 -3.227502 -0.00020765489 -0.0002693869 -0.00013808634 -0.00021549145 -3.227502 0 436400 -3.227502 -3.227502 -1.4884423e-07 -2.241628e-07 -1.8267519e-07 -3.969469e-08 -3.227502 0 436490 -3.227502 -3.227502 1.0990272e-08 7.2984317e-08 -6.8906214e-08 2.8892713e-08 -3.227502 0 Loop time of 8.40161 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22739018803 -3.22750196252 -3.22750196252 Force two-norm initial, final = 0.0244041 2.19494e-10 Force max component initial, final = 0.0234508 1.05182e-10 Final line search alpha, max atom move = 0.5 5.25909e-11 Iterations, force evaluations = 765 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4443 | 7.4443 | 7.4443 | 0.0 | 88.61 Neigh | 0.0046246 | 0.0046246 | 0.0046246 | 0.0 | 0.06 Comm | 0.24067 | 0.24067 | 0.24067 | 0.0 | 2.86 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0020051 | 0.0020051 | 0.0020051 | 0.0 | 0.02 Other | | 0.7097 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436490 -3.2252474 -3.2252474 6.8669225 -1.700131 1.4804702 20.820428 -3.2252474 0 436500 -3.2253901 -3.2253901 0.16798565 -0.4328373 0.43907829 0.49771598 -3.2253901 0 436600 -3.225424 -3.225424 -0.42431698 -0.29955474 -0.48070743 -0.49268878 -3.225424 0 436700 -3.2254251 -3.2254251 -0.090166615 -0.1558963 -0.097197385 -0.017406164 -3.2254251 0 436800 -3.2254252 -3.2254252 -0.010215057 -0.030562332 -0.032868985 0.032786148 -3.2254252 0 436900 -3.2254252 -3.2254252 1.5572325e-05 -9.6343779e-05 0.00018507605 -4.2015294e-05 -3.2254252 0 437000 -3.2254252 -3.2254252 -4.0062038e-06 6.083886e-05 0.00013180109 -0.00020465856 -3.2254252 0 437100 -3.2254252 -3.2254252 -1.243908e-05 1.5594836e-05 -3.0659665e-05 -2.225241e-05 -3.2254252 0 437195 -3.2254252 -3.2254252 1.2792154e-07 5.0600601e-07 4.3957864e-08 -1.6619924e-07 -3.2254252 0 Loop time of 7.77593 on 1 procs for 705 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22524744302 -3.22542516104 -3.22542516104 Force two-norm initial, final = 0.0312447 8.56173e-10 Force max component initial, final = 0.0300017 7.29533e-10 Final line search alpha, max atom move = 0.5 3.64766e-10 Iterations, force evaluations = 705 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1085 | 7.1085 | 7.1085 | 0.0 | 91.42 Neigh | 0.004642 | 0.004642 | 0.004642 | 0.0 | 0.06 Comm | 0.13564 | 0.13564 | 0.13564 | 0.0 | 1.74 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0018306 | 0.0018306 | 0.0018306 | 0.0 | 0.02 Other | | 0.5251 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437195 -3.2230364 -3.2230364 7.4284384 -2.0052811 1.66225 22.628346 -3.2230364 0 437200 -3.223169 -3.223169 -11.564517 -10.948877 -8.0404135 -15.70426 -3.223169 0 437300 -3.2232415 -3.2232415 0.011701974 -0.12559366 -0.25888965 0.41958923 -3.2232415 0 437400 -3.2232423 -3.2232423 -0.0088368846 0.013623539 0.093510118 -0.13364431 -3.2232423 0 437500 -3.2232426 -3.2232426 0.00097011656 -0.042415481 -0.039097864 0.084423695 -3.2232426 0 437600 -3.2232426 -3.2232426 -0.0038137544 -0.0016560601 0.0026848629 -0.012470066 -3.2232426 0 437700 -3.2232426 -3.2232426 0.00018350992 0.00010572905 2.2531094e-06 0.0004425476 -3.2232426 0 437746 -3.2232426 -3.2232426 0.0003401542 0.00034450787 0.00030535135 0.00037060339 -3.2232426 0 Loop time of 6.04757 on 1 procs for 551 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22303639713 -3.2232426499 -3.2232426499 Force two-norm initial, final = 0.0339676 8.57134e-07 Force max component initial, final = 0.0326197 5.34211e-07 Final line search alpha, max atom move = 1 5.34211e-07 Iterations, force evaluations = 551 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4717 | 5.4717 | 5.4717 | 0.0 | 90.48 Neigh | 0.036489 | 0.036489 | 0.036489 | 0.0 | 0.60 Comm | 0.19223 | 0.19223 | 0.19223 | 0.0 | 3.18 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0013907 | 0.0013907 | 0.0013907 | 0.0 | 0.02 Other | | 0.3456 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 437746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437746 -3.2221447 -3.2221447 3.5366888 0.77495675 -0.83358878 10.668699 -3.2221447 0 437800 -3.2221917 -3.2221917 -0.28009724 0.12104354 -0.14197862 -0.81935664 -3.2221917 0 437900 -3.2221928 -3.2221928 -0.022005511 -0.02067043 -0.017273425 -0.028072676 -3.2221928 0 438000 -3.2221928 -3.2221928 -0.037111459 -0.050859601 -0.039897747 -0.020577028 -3.2221928 0 438100 -3.2221928 -3.2221928 0.0006021967 -0.00082462307 0.001076602 0.0015546111 -3.2221928 0 438200 -3.2221928 -3.2221928 1.2082392e-05 1.4387999e-05 7.3767949e-05 -5.1908771e-05 -3.2221928 0 438300 -3.2221928 -3.2221928 1.8359817e-06 3.5883511e-06 3.0766739e-07 1.6119266e-06 -3.2221928 0 438400 -3.2221928 -3.2221928 1.9749857e-09 -4.6207461e-09 5.0387584e-09 5.5069446e-09 -3.2221928 0 438476 -3.2221928 -3.2221928 -3.2728917e-08 -2.4499617e-08 -1.083013e-08 -6.2857002e-08 -3.2221928 0 Loop time of 7.99729 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 = energy tolerance Energy initial, next-to-last, final = -3.2221446973 -3.22219279647 -3.22219279647 Force two-norm initial, final = 0.0159965 9.87243e-11 Force max component initial, final = 0.0153862 9.06497e-11 Final line search alpha, max atom move = 1 9.06497e-11 Iterations, force evaluations = 730 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1691 | 7.1691 | 7.1691 | 0.0 | 89.64 Neigh | 0.0031192 | 0.0031192 | 0.0031192 | 0.0 | 0.04 Comm | 0.071459 | 0.071459 | 0.071459 | 0.0 | 0.89 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.034297 | 0.034297 | 0.034297 | 0.0 | 0.43 Other | | 0.719 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438476 -3.2198705 -3.2198705 7.4842213 -1.8228451 1.3191691 22.95634 -3.2198705 0 438500 -3.2200658 -3.2200658 1.0626657 -0.28695134 -0.89201134 4.3669597 -3.2200658 0 438600 -3.2200795 -3.2200795 -0.16767714 -0.37162248 -0.190083 0.058674058 -3.2200795 0 438700 -3.2200797 -3.2200797 -0.057320704 -0.075379791 -0.068116355 -0.028465967 -3.2200797 0 438800 -3.2200798 -3.2200798 -0.039805814 -0.051735162 -0.029984324 -0.037697956 -3.2200798 0 438900 -3.2200798 -3.2200798 0.0075518091 -0.0024119352 0.0099473792 0.015119983 -3.2200798 0 439000 -3.2200798 -3.2200798 0.00091363335 0.0018417083 0.00080578182 9.3409943e-05 -3.2200798 0 439100 -3.2200798 -3.2200798 8.4086626e-05 1.2365956e-05 9.1247362e-05 0.00014864656 -3.2200798 0 439108 -3.2200798 -3.2200798 1.4137529e-05 3.6823677e-05 -3.0343439e-05 3.5932348e-05 -3.2200798 0 Loop time of 6.9522 on 1 procs for 632 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21987046496 -3.22007981845 -3.22007981845 Force two-norm initial, final = 0.0343805 9.08221e-08 Force max component initial, final = 0.0331147 5.31485e-08 Final line search alpha, max atom move = 1 5.31485e-08 Iterations, force evaluations = 632 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2189 | 6.2189 | 6.2189 | 0.0 | 89.45 Neigh | 0.021737 | 0.021737 | 0.021737 | 0.0 | 0.31 Comm | 0.13188 | 0.13188 | 0.13188 | 0.0 | 1.90 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.02 Other | | 0.5778 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 439108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439108 -3.2180463 -3.2180463 6.7043105 -1.759552 1.2037362 20.668747 -3.2180463 0 439200 -3.2182152 -3.2182152 -0.13097287 -0.15702487 -0.71140612 0.47551238 -3.2182152 0 439300 -3.2182168 -3.2182168 -0.042003582 -0.081121901 0.07787087 -0.12275972 -3.2182168 0 439400 -3.2182171 -3.2182171 0.14949125 0.22125353 0.087594454 0.13962577 -3.2182171 0 439500 -3.2182171 -3.2182171 -0.0078916372 -0.022274189 0.00067481473 -0.0020755368 -3.2182171 0 439600 -3.2182171 -3.2182171 0.0035162396 0.0014146122 0.0039865573 0.0051475492 -3.2182171 0 439700 -3.2182171 -3.2182171 -0.0005052314 -0.00081734487 -0.00036015072 -0.00033819862 -3.2182171 0 439800 -3.2182171 -3.2182171 6.1429105e-05 1.8046738e-05 0.00016588849 3.5208975e-07 -3.2182171 0 439815 -3.2182171 -3.2182171 9.3737548e-09 -6.3446616e-08 1.2104369e-07 -2.9475812e-08 -3.2182171 0 Loop time of 7.75015 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 = -3.21804630447 -3.21821713808 -3.21821713808 Force two-norm initial, final = 0.0309613 5.56988e-09 Force max component initial, final = 0.029829 1.23489e-09 Final line search alpha, max atom move = 0.5 6.17444e-10 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0514 | 7.0514 | 7.0514 | 0.0 | 90.98 Neigh | 0.05356 | 0.05356 | 0.05356 | 0.0 | 0.69 Comm | 0.20066 | 0.20066 | 0.20066 | 0.0 | 2.59 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0017154 | 0.0017154 | 0.0017154 | 0.0 | 0.02 Other | | 0.4425 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439815 -3.2165192 -3.2165192 5.7343134 -1.5595322 1.0257408 17.736732 -3.2165192 0 439900 -3.2166446 -3.2166446 0.51868451 0.049316332 1.0079477 0.49878951 -3.2166446 0 440000 -3.2166462 -3.2166462 -0.0093366051 0.047883012 -0.0086441149 -0.067248712 -3.2166462 0 440100 -3.2166463 -3.2166463 -0.038758336 0.023812997 -0.074887354 -0.06520065 -3.2166463 0 440200 -3.2166463 -3.2166463 0.0026016179 0.026475785 -0.0088146466 -0.0098562849 -3.2166463 0 440300 -3.2166463 -3.2166463 0.0069567867 0.012858666 0.014103763 -0.006092069 -3.2166463 0 440400 -3.2166463 -3.2166463 -4.7724732e-05 0.00025640492 0.00029239946 -0.00069197858 -3.2166463 0 440462 -3.2166463 -3.2166463 -3.0195931e-05 -4.7062799e-05 -5.2634596e-05 9.109601e-06 -3.2166463 0 Loop time of 7.06782 on 1 procs for 647 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2165191665 -3.21664627803 -3.21664627803 Force two-norm initial, final = 0.0265673 1.27208e-07 Force max component initial, final = 0.0256088 7.60223e-08 Final line search alpha, max atom move = 1 7.60223e-08 Iterations, force evaluations = 647 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2648 | 6.2648 | 6.2648 | 0.0 | 88.64 Neigh | 0.053578 | 0.053578 | 0.053578 | 0.0 | 0.76 Comm | 0.24988 | 0.24988 | 0.24988 | 0.0 | 3.54 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0015059 | 0.0015059 | 0.0015059 | 0.0 | 0.02 Other | | 0.4978 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440462 -3.2152917 -3.2152917 4.6772546 -1.3071559 0.83718498 14.501735 -3.2152917 0 440500 -3.2153653 -3.2153653 -0.42261576 -0.75149642 -0.14737385 -0.368977 -3.2153653 0 440600 -3.2153736 -3.2153736 -0.41612594 -0.37179862 -0.26723213 -0.60934706 -3.2153736 0 440700 -3.2153762 -3.2153762 -0.19682756 -0.35165099 -0.10071048 -0.13812121 -3.2153762 0 440800 -3.2153772 -3.2153772 -0.15774165 -0.099676594 -0.28341972 -0.090128617 -3.2153772 0 440900 -3.2153779 -3.2153779 -0.00038024125 -0.0018507574 -0.00049363632 0.0012036699 -3.2153779 0 441000 -3.2153779 -3.2153779 0.00065943658 0.0015481611 0.0016664641 -0.0012363155 -3.2153779 0 441100 -3.2153779 -3.2153779 4.4589016e-05 2.3685426e-05 4.6256984e-05 6.3824639e-05 -3.2153779 0 441124 -3.2153779 -3.2153779 -2.457404e-06 -3.0947791e-06 1.3247714e-06 -5.6022042e-06 -3.2153779 0 Loop time of 7.31854 on 1 procs for 662 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21529170695 -3.21537786913 -3.21537786913 Force two-norm initial, final = 0.021721 1.04182e-08 Force max component initial, final = 0.0209463 8.09185e-09 Final line search alpha, max atom move = 1 8.09185e-09 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6269 | 6.6269 | 6.6269 | 0.0 | 90.55 Neigh | 0.0047617 | 0.0047617 | 0.0047617 | 0.0 | 0.07 Comm | 0.1704 | 0.1704 | 0.1704 | 0.0 | 2.33 Output | 0.01659 | 0.01659 | 0.01659 | 0.0 | 0.23 Modify | 0.038231 | 0.038231 | 0.038231 | 0.0 | 0.52 Other | | 0.4617 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441124 -3.2143549 -3.2143549 3.6019175 -1.017082 0.6397641 11.18307 -3.2143549 0 441200 -3.2144049 -3.2144049 0.29855561 0.23224093 0.22663742 0.43678849 -3.2144049 0 441300 -3.2144067 -3.2144067 -0.074662815 -0.058570129 -0.048761255 -0.11665706 -3.2144067 0 441400 -3.2144069 -3.2144069 0.046430779 0.050408109 0.046640271 0.042243959 -3.2144069 0 441500 -3.2144069 -3.2144069 -0.00021853975 0.0021905198 -0.0075697589 0.0047236199 -3.2144069 0 441600 -3.2144069 -3.2144069 -0.00078360219 -0.0022404395 0.0054299872 -0.0055403543 -3.2144069 0 441700 -3.2144069 -3.2144069 -0.00063903031 -0.00053796438 -0.0020350095 0.0006558829 -3.2144069 0 441800 -3.2144069 -3.2144069 -5.1301533e-05 -4.001576e-05 -1.9476031e-05 -9.4412807e-05 -3.2144069 0 441900 -3.2144069 -3.2144069 -9.4760578e-07 -1.7316539e-06 -1.3091325e-06 1.97969e-07 -3.2144069 0 442000 -3.2144069 -3.2144069 6.6957226e-11 4.2947912e-09 -3.5165667e-09 -5.7735278e-10 -3.2144069 0 442016 -3.2144069 -3.2144069 1.3971412e-09 3.1759415e-09 2.8477268e-10 7.3070957e-10 -3.2144069 0 Loop time of 9.73433 on 1 procs for 892 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21435487816 -3.21440694198 -3.21440694198 Force two-norm initial, final = 0.0167483 4.84484e-12 Force max component initial, final = 0.0161582 4.59015e-12 Final line search alpha, max atom move = 1 4.59015e-12 Iterations, force evaluations = 892 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8261 | 8.8261 | 8.8261 | 0.0 | 90.67 Neigh | 0.019407 | 0.019407 | 0.019407 | 0.0 | 0.20 Comm | 0.20935 | 0.20935 | 0.20935 | 0.0 | 2.15 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0020297 | 0.0020297 | 0.0020297 | 0.0 | 0.02 Other | | 0.6771 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442016 -3.2136969 -3.2136969 2.5435847 -0.71149641 0.44767975 7.8945708 -3.2136969 0 442100 -3.213723 -3.213723 0.10550721 -0.015396807 -0.024108017 0.35602646 -3.213723 0 442200 -3.2137233 -3.2137233 -0.032874257 -0.0036757749 -0.10421005 0.0092630558 -3.2137233 0 442300 -3.2137233 -3.2137233 -0.0041615293 -0.0081488033 0.0032773836 -0.0076131683 -3.2137233 0 442400 -3.2137233 -3.2137233 -0.0019975561 -0.0032415907 -0.00089096997 -0.0018601077 -3.2137233 0 442500 -3.2137233 -3.2137233 0.001052103 0.0063371953 -0.0022351258 -0.00094576039 -3.2137233 0 442558 -3.2137233 -3.2137233 0.0001531306 0.00028974645 0.00058560307 -0.00041595771 -3.2137233 0 Loop time of 5.92213 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 = -3.21369693874 -3.21372333319 -3.21372333319 Force two-norm initial, final = 0.0118209 1.21339e-06 Force max component initial, final = 0.0114097 8.46499e-07 Final line search alpha, max atom move = 1 8.46499e-07 Iterations, force evaluations = 542 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0774 | 5.0774 | 5.0774 | 0.0 | 85.74 Neigh | 0.023488 | 0.023488 | 0.023488 | 0.0 | 0.40 Comm | 0.17908 | 0.17908 | 0.17908 | 0.0 | 3.02 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.00 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.02 Other | | 0.6407 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442558 -3.2133073 -3.2133073 1.5164243 -0.42274838 0.26606346 4.7059579 -3.2133073 0 442600 -3.2133159 -3.2133159 0.088485659 0.13716848 0.5212338 -0.3929453 -3.2133159 0 442700 -3.2133167 -3.2133167 0.051770618 0.029214277 -0.023621491 0.14971907 -3.2133167 0 442800 -3.2133168 -3.2133168 -0.042072577 -0.042136844 -0.053579636 -0.030501251 -3.2133168 0 442900 -3.2133168 -3.2133168 0.0023568014 0.0018496223 0.010263346 -0.0050425643 -3.2133168 0 443000 -3.2133168 -3.2133168 -0.0030949257 -0.0091225506 -0.00034894518 0.00018671871 -3.2133168 0 443100 -3.2133168 -3.2133168 -0.00062118998 -7.0367998e-05 -0.0013877041 -0.00040549779 -3.2133168 0 443200 -3.2133168 -3.2133168 -0.00065944854 -0.0013162061 2.2187832e-05 -0.00068432731 -3.2133168 0 443264 -3.2133168 -3.2133168 -2.7912719e-08 -3.0360239e-08 -3.2140929e-07 2.6803137e-07 -3.2133168 0 Loop time of 7.63101 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21330729196 -3.21331677934 -3.21331677934 Force two-norm initial, final = 0.00704397 1.75537e-08 Force max component initial, final = 0.00680264 3.5261e-09 Final line search alpha, max atom move = 0.5 1.76305e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8102 | 6.8102 | 6.8102 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20341 | 0.20341 | 0.20341 | 0.0 | 2.67 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0015461 | 0.0015461 | 0.0015461 | 0.0 | 0.02 Other | | 0.6156 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443264 -3.2131792 -3.2131792 0.50029469 -0.14027717 0.082850685 1.5583106 -3.2131792 0 443300 -3.2131802 -3.2131802 0.0021114309 0.023429176 -0.0049067038 -0.012188179 -3.2131802 0 443400 -3.2131802 -3.2131802 0.00038682226 -0.00033039671 0.00058330429 0.0009075592 -3.2131802 0 443500 -3.2131802 -3.2131802 -0.00016955795 -9.9987141e-05 -0.00028526184 -0.00012342487 -3.2131802 0 443600 -3.2131802 -3.2131802 9.7712417e-07 4.722979e-07 2.6904345e-06 -2.3135991e-07 -3.2131802 0 443700 -3.2131802 -3.2131802 -7.0275016e-08 -1.704298e-07 -4.8739893e-08 8.3446445e-09 -3.2131802 0 443800 -3.2131802 -3.2131802 -7.1526847e-09 -6.529606e-09 -9.470932e-09 -5.4575162e-09 -3.2131802 0 443865 -3.2131802 -3.2131802 -5.4760697e-11 -1.4986389e-10 -3.9760304e-10 3.8318483e-10 -3.2131802 0 Loop time of 6.5703 on 1 procs for 601 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21317915453 -3.21318022196 -3.21318022196 Force two-norm initial, final = 0.00233285 8.32245e-13 Force max component initial, final = 0.00225286 5.74838e-13 Final line search alpha, max atom move = 1 5.74838e-13 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0513 | 6.0513 | 6.0513 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19814 | 0.19814 | 0.19814 | 0.0 | 3.02 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.02 Other | | 0.3193 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443865 -3.2133102 -3.2133102 -0.47753014 0.13231569 -0.079572833 -1.4853333 -3.2133102 0 443900 -3.213311 -3.213311 0.25286148 0.19280197 0.17479053 0.39099194 -3.213311 0 444000 -3.2133111 -3.2133111 -0.007518682 -0.032048517 0.042511512 -0.03301904 -3.2133111 0 444100 -3.2133111 -3.2133111 -0.0015925727 -0.0082429386 -6.2863056e-05 0.0035280836 -3.2133111 0 444200 -3.2133111 -3.2133111 0.00013887858 0.00017143629 0.00013820272 0.00010699672 -3.2133111 0 444218 -3.2133111 -3.2133111 8.9776476e-06 2.1726747e-05 2.7738092e-05 -2.2531896e-05 -3.2133111 0 Loop time of 3.87342 on 1 procs for 353 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 = -3.21331016169 -3.21331113751 -3.21331113751 Force two-norm initial, final = 0.00222236 8.56296e-08 Force max component initial, final = 0.00214744 4.01013e-08 Final line search alpha, max atom move = 0.5 2.00507e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5069 | 3.5069 | 3.5069 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051127 | 0.051127 | 0.051127 | 0.0 | 1.32 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.02 Other | | 0.3144 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444218 -3.2137031 -3.2137031 -1.4317442 0.40016578 -0.25004528 -4.445353 -3.2137031 0 444300 -3.2137119 -3.2137119 -0.30033665 -0.15794334 -0.17029191 -0.57277472 -3.2137119 0 444400 -3.213712 -3.213712 -0.014454923 -0.012867777 -0.012824084 -0.017672909 -3.213712 0 444500 -3.213712 -3.213712 -0.010218943 -0.010311972 -0.0096694607 -0.010675396 -3.213712 0 444596 -3.213712 -3.213712 5.0677131e-07 -0.00011448872 7.7197687e-05 3.8811346e-05 -3.213712 0 Loop time of 4.10436 on 1 procs for 378 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 = -3.21370309377 -3.21371204323 -3.21371204323 Force two-norm initial, final = 0.00665473 4.00005e-07 Force max component initial, final = 0.00642669 1.65498e-07 Final line search alpha, max atom move = 0.5 8.27488e-08 Iterations, force evaluations = 378 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.628 | 3.628 | 3.628 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084692 | 0.084692 | 0.084692 | 0.0 | 2.06 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.02 Other | | 0.3906 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444596 -3.2143648 -3.2143648 -2.3738867 0.64129159 -0.41411178 -7.3488399 -3.2143648 0 444600 -3.2143789 -3.2143789 -5.243915 -9.6508956 -2.4387095 -3.6421399 -3.2143789 0 444700 -3.2143896 -3.2143896 0.063005714 0.093704234 0.13044011 -0.035127198 -3.2143896 0 444800 -3.2143897 -3.2143897 -0.0046844385 -0.004402471 -0.0101375 0.00048665556 -3.2143897 0 444900 -3.2143897 -3.2143897 0.0013715688 0.0017478749 0.0033186752 -0.00095184369 -3.2143897 0 444949 -3.2143897 -3.2143897 9.2102547e-07 9.2884051e-06 -1.443748e-05 7.9121517e-06 -3.2143897 0 Loop time of 3.89627 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 = -3.214364793 -3.21438966415 -3.21438966415 Force two-norm initial, final = 0.0109996 4.81502e-08 Force max component initial, final = 0.0106231 2.08664e-08 Final line search alpha, max atom move = 0.5 1.04332e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5449 | 3.5449 | 3.5449 | 0.0 | 90.98 Neigh | 0.017899 | 0.017899 | 0.017899 | 0.0 | 0.46 Comm | 0.099965 | 0.099965 | 0.099965 | 0.0 | 2.57 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.02 Other | | 0.2325 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444949 -3.2153059 -3.2153059 -3.2939751 0.87678049 -0.5741929 -10.184513 -3.2153059 0 445000 -3.2153532 -3.2153532 0.25035429 0.55495932 0.55362159 -0.35751803 -3.2153532 0 445100 -3.2153544 -3.2153544 -0.00024106017 -0.019966792 -0.011785539 0.03102915 -3.2153544 0 445200 -3.2153545 -3.2153545 -0.00079467933 -4.3618571e-05 -0.0020144329 -0.00032598651 -3.2153545 0 445300 -3.2153545 -3.2153545 2.680028e-05 7.8161925e-05 -4.2419709e-06 6.480887e-06 -3.2153545 0 445317 -3.2153545 -3.2153545 3.8170706e-05 3.958849e-05 4.1098643e-05 3.3824986e-05 -3.2153545 0 Loop time of 4.04423 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 = -3.21530594603 -3.21535445747 -3.21535445747 Force two-norm initial, final = 0.0152438 1.15046e-07 Force max component initial, final = 0.0147194 5.93844e-08 Final line search alpha, max atom move = 0.5 2.96922e-08 Iterations, force evaluations = 368 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7502 | 3.7502 | 3.7502 | 0.0 | 92.73 Neigh | 0.001616 | 0.001616 | 0.001616 | 0.0 | 0.04 Comm | 0.088695 | 0.088695 | 0.088695 | 0.0 | 2.19 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.02 Other | | 0.2028 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445317 -3.2165373 -3.2165373 -4.1909551 1.0892883 -0.73683657 -12.925317 -3.2165373 0 445400 -3.2166166 -3.2166166 0.078778402 0.077359686 0.086579871 0.072395648 -3.2166166 0 445500 -3.2166167 -3.2166167 0.0012972086 0.0043384864 0.0044324622 -0.0048793229 -3.2166167 0 445600 -3.2166167 -3.2166167 -2.7865197e-05 -3.3093141e-05 -4.3416512e-05 -7.0859381e-06 -3.2166167 0 445621 -3.2166167 -3.2166167 1.2119046e-05 -7.317372e-05 -6.079504e-06 0.00011561036 -3.2166167 0 Loop time of 3.30522 on 1 procs for 304 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21653732307 -3.21661665635 -3.21661665635 Force two-norm initial, final = 0.0193464 2.09922e-07 Force max component initial, final = 0.0186757 1.67044e-07 Final line search alpha, max atom move = 1 1.67044e-07 Iterations, force evaluations = 304 605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0011 | 3.0011 | 3.0011 | 0.0 | 90.80 Neigh | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.05 Comm | 0.081 | 0.081 | 0.081 | 0.0 | 2.45 Output | 0.020535 | 0.020535 | 0.020535 | 0.0 | 0.62 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.02 Other | | 0.2003 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445621 -3.2180657 -3.2180657 -5.0411178 1.2595878 -0.88270624 -15.500235 -3.2180657 0 445700 -3.21818 -3.21818 -0.37713198 -0.073152146 -1.3575871 0.29934325 -3.21818 0 445800 -3.2181811 -3.2181811 0.092404241 0.16233457 0.020110954 0.094767198 -3.2181811 0 445900 -3.2181813 -3.2181813 -0.0047867921 0.011348881 -0.017956671 -0.0077525863 -3.2181813 0 446000 -3.2181813 -3.2181813 0.0033554572 0.0054076539 0.0020153359 0.0026433819 -3.2181813 0 446100 -3.2181813 -3.2181813 0.0034739768 0.0023023557 0.0069755641 0.0011440104 -3.2181813 0 446200 -3.2181813 -3.2181813 0.00031358882 3.7195497e-05 0.00025221377 0.00065135718 -3.2181813 0 446300 -3.2181813 -3.2181813 2.0752318e-05 3.9463358e-05 -2.6303684e-06 2.5423963e-05 -3.2181813 0 446327 -3.2181813 -3.2181813 3.8822286e-10 -1.3994612e-08 3.4031543e-08 -1.8872262e-08 -3.2181813 0 Loop time of 7.69692 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 = -3.2180656865 -3.21818128368 -3.21818128368 Force two-norm initial, final = 0.0231989 5.23843e-09 Force max component initial, final = 0.0223887 1.26835e-09 Final line search alpha, max atom move = 0.5 6.34176e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9932 | 6.9932 | 6.9932 | 0.0 | 90.86 Neigh | 0.001596 | 0.001596 | 0.001596 | 0.0 | 0.02 Comm | 0.19927 | 0.19927 | 0.19927 | 0.0 | 2.59 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0015638 | 0.0015638 | 0.0015638 | 0.0 | 0.02 Other | | 0.501 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446327 -3.2198842 -3.2198842 -5.7993957 1.3905015 -1.0179708 -17.770718 -3.2198842 0 446400 -3.2200285 -3.2200285 0.54723892 1.5252592 0.32925475 -0.2127972 -3.2200285 0 446500 -3.2200377 -3.2200377 0.11020742 -0.12976168 0.0094795257 0.45090442 -3.2200377 0 446600 -3.2200381 -3.2200381 0.077080941 0.089713155 0.065282759 0.07624691 -3.2200381 0 446700 -3.2200381 -3.2200381 0.00018697906 2.0766869e-05 -0.0001591499 0.00069932021 -3.2200381 0 446800 -3.2200381 -3.2200381 0.00010798687 1.8889104e-05 0.00016253414 0.00014253738 -3.2200381 0 446900 -3.2200381 -3.2200381 6.4836696e-05 4.5771043e-05 0.00012892534 1.98137e-05 -3.2200381 0 447000 -3.2200381 -3.2200381 1.8880678e-06 3.4454614e-05 -1.3939893e-05 -1.4850518e-05 -3.2200381 0 447033 -3.2200381 -3.2200381 -1.3320673e-09 1.4217117e-08 -1.2548007e-08 -5.6653123e-09 -3.2200381 0 Loop time of 7.73214 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 = -3.21988422849 -3.22003813403 -3.22003813403 Force two-norm initial, final = 0.0265974 2.95695e-09 Force max component initial, final = 0.0256582 7.28193e-10 Final line search alpha, max atom move = 0.5 3.64096e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7768 | 6.7768 | 6.7768 | 0.0 | 87.64 Neigh | 0.0031688 | 0.0031688 | 0.0031688 | 0.0 | 0.04 Comm | 0.33006 | 0.33006 | 0.33006 | 0.0 | 4.27 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0015993 | 0.0015993 | 0.0015993 | 0.0 | 0.02 Other | | 0.6202 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447033 -3.2219592 -3.2219592 -6.3899795 1.4342205 -1.102715 -19.501444 -3.2219592 0 447100 -3.2221357 -3.2221357 -1.1521493 -0.59716945 -2.578554 -0.28072438 -3.2221357 0 447200 -3.2221451 -3.2221451 -0.45577302 -0.54439096 -0.54304539 -0.27988271 -3.2221451 0 447300 -3.2221462 -3.2221462 -0.0079843021 -0.11595798 0.060399672 0.0316054 -3.2221462 0 447400 -3.2221463 -3.2221463 0.030029331 0.048566858 0.021353848 0.020167287 -3.2221463 0 447500 -3.2221463 -3.2221463 0.00048163809 0.002994103 6.7240568e-05 -0.0016164293 -3.2221463 0 447600 -3.2221463 -3.2221463 -9.3702937e-05 1.977273e-05 -0.00077051076 0.00046962922 -3.2221463 0 447700 -3.2221463 -3.2221463 -7.562919e-06 5.7630243e-07 1.493143e-05 -3.8196489e-05 -3.2221463 0 447738 -3.2221463 -3.2221463 5.9312063e-07 5.0950577e-06 -8.195952e-07 -2.4961006e-06 -3.2221463 0 Loop time of 7.72526 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 = -3.22195921496 -3.22214630534 -3.22214630534 Force two-norm initial, final = 0.0291852 9.40366e-09 Force max component initial, final = 0.0281446 7.34907e-09 Final line search alpha, max atom move = 0.5 3.67454e-09 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0724 | 7.0724 | 7.0724 | 0.0 | 91.55 Neigh | 0.0031571 | 0.0031571 | 0.0031571 | 0.0 | 0.04 Comm | 0.13448 | 0.13448 | 0.13448 | 0.0 | 1.74 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.02 Other | | 0.5134 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447738 -3.224207 -3.224207 -6.6882528 1.3541424 -1.1049077 -20.313993 -3.224207 0 447800 -3.2244009 -3.2244009 -0.75870381 0.2064576 -3.1201545 0.63758547 -3.2244009 0 447900 -3.2244112 -3.2244112 0.0061097424 -0.31236593 -0.054701298 0.38539645 -3.2244112 0 448000 -3.2244114 -3.2244114 0.010234689 -0.014988342 0.060897372 -0.015204963 -3.2244114 0 448100 -3.2244114 -3.2244114 -0.020262842 0.00070596195 -0.035395528 -0.026098959 -3.2244114 0 448200 -3.2244114 -3.2244114 0.0073891015 0.021592533 4.0042695e-05 0.00053472859 -3.2244114 0 448300 -3.2244114 -3.2244114 0.0015472796 0.0082070868 -0.010011804 0.0064465564 -3.2244114 0 448400 -3.2244114 -3.2244114 -0.0072654737 -0.0055393473 -0.0095144848 -0.006742589 -3.2244114 0 448500 -3.2244114 -3.2244114 -1.3246761e-05 -1.6126259e-05 -4.5195728e-05 2.1581703e-05 -3.2244114 0 448600 -3.2244114 -3.2244114 5.3725812e-08 3.6121988e-05 -9.7563318e-06 -2.6204479e-05 -3.2244114 0 448700 -3.2244114 -3.2244114 -1.813001e-07 -2.145214e-07 -1.3658813e-07 -1.9279078e-07 -3.2244114 0 448795 -3.2244114 -3.2244114 -7.720067e-10 -5.7130913e-09 -8.0169192e-09 1.141399e-08 -3.2244114 0 Loop time of 11.6207 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 = -3.22420704621 -3.22441142263 -3.22441142263 Force two-norm initial, final = 0.0303948 3.73751e-11 Force max component initial, final = 0.0293034 1.64658e-11 Final line search alpha, max atom move = 0.5 8.23289e-12 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.311 | 10.311 | 10.311 | 0.0 | 88.73 Neigh | 0.036652 | 0.036652 | 0.036652 | 0.0 | 0.32 Comm | 0.37684 | 0.37684 | 0.37684 | 0.0 | 3.24 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.018828 | 0.018828 | 0.018828 | 0.0 | 0.16 Other | | 0.8765 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 448795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448795 -3.2264688 -3.2264688 -6.5104616 1.1016879 -0.96827604 -19.664797 -3.2264688 0 448800 -3.2265959 -3.2265959 2.4650086 1.718642 7.7644023 -2.0880183 -3.2265959 0 448900 -3.2266581 -3.2266581 -0.12034666 0.49289594 -0.61884284 -0.23509306 -3.2266581 0 449000 -3.2266609 -3.2266609 0.0020798895 0.026655024 -0.010079482 -0.010335874 -3.2266609 0 449100 -3.2266609 -3.2266609 0.013200601 0.0044993609 0.0008289613 0.034273481 -3.2266609 0 449200 -3.2266609 -3.2266609 0.00041017653 -0.00092732147 0.00049194524 0.0016659058 -3.2266609 0 449300 -3.2266609 -3.2266609 4.2690141e-05 -0.00010526002 6.5880954e-05 0.00016744949 -3.2266609 0 449400 -3.2266609 -3.2266609 7.2254629e-06 -1.6110599e-05 1.2045977e-05 2.574101e-05 -3.2266609 0 449447 -3.2266609 -3.2266609 -4.0667288e-07 -4.1576478e-07 1.6233355e-07 -9.6658742e-07 -3.2266609 0 Loop time of 7.20088 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22646883795 -3.22666090183 -3.22666090183 Force two-norm initial, final = 0.0294124 1.63237e-09 Force max component initial, final = 0.0283535 1.39376e-09 Final line search alpha, max atom move = 1 1.39376e-09 Iterations, force evaluations = 652 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4742 | 6.4742 | 6.4742 | 0.0 | 89.91 Neigh | 0.024272 | 0.024272 | 0.024272 | 0.0 | 0.34 Comm | 0.18539 | 0.18539 | 0.18539 | 0.0 | 2.57 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.017885 | 0.017885 | 0.017885 | 0.0 | 0.25 Other | | 0.4989 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 449447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449447 -3.2284907 -3.2284907 -5.6750796 0.62338021 -0.6379818 -17.010637 -3.2284907 0 449500 -3.2286291 -3.2286291 0.050999645 -0.12236365 -0.28620689 0.56156947 -3.2286291 0 449600 -3.228633 -3.228633 -0.010348651 -0.096439706 0.027449939 0.037943814 -3.228633 0 449700 -3.2286333 -3.2286333 -0.045122029 -0.10479894 -0.012916884 -0.017650261 -3.2286333 0 449800 -3.2286333 -3.2286333 -0.0081367702 -0.18098233 0.083414087 0.073157931 -3.2286333 0 449900 -3.2286333 -3.2286333 -0.0081703185 -0.0071373247 -0.021948725 0.0045750941 -3.2286333 0 450000 -3.2286333 -3.2286333 0.00059388262 0.00076903603 0.0020969637 -0.0010843518 -3.2286333 0 450100 -3.2286333 -3.2286333 3.6783039e-05 -0.00016499554 -0.00044249605 0.00071784071 -3.2286333 0 450153 -3.2286333 -3.2286333 -5.7295822e-09 1.1689167e-06 2.3009331e-06 -3.4870386e-06 -3.2286333 0 Loop time of 7.85634 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22849069206 -3.22863332324 -3.22863332324 Force two-norm initial, final = 0.0254206 1.57397e-08 Force max component initial, final = 0.0245158 5.02591e-09 Final line search alpha, max atom move = 0.5 2.51295e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.056 | 7.056 | 7.056 | 0.0 | 89.81 Neigh | 0.01939 | 0.01939 | 0.01939 | 0.0 | 0.25 Comm | 0.21723 | 0.21723 | 0.21723 | 0.0 | 2.77 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.001785 | 0.001785 | 0.001785 | 0.0 | 0.02 Other | | 0.5616 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450153 -3.2299456 -3.2299456 -4.0108349 -0.071527504 -0.061727723 -11.89925 -3.2299456 0 450200 -3.2300108 -3.2300108 -0.76996767 -0.17705039 -0.68106427 -1.4517883 -3.2300108 0 450300 -3.2300138 -3.2300138 0.029882636 -0.26557498 0.12810107 0.22712182 -3.2300138 0 450400 -3.2300141 -3.2300141 0.051727819 0.042027865 0.061674604 0.051480987 -3.2300141 0 450500 -3.2300141 -3.2300141 0.012756451 0.045737667 -0.0084052441 0.00093692977 -3.2300141 0 450600 -3.2300141 -3.2300141 0.0014555329 0.00079420912 0.002410037 0.0011623525 -3.2300141 0 450700 -3.2300141 -3.2300141 -0.00025764205 -0.00025398687 -0.00044072348 -7.8215791e-05 -3.2300141 0 450800 -3.2300141 -3.2300141 2.9902057e-07 4.7583213e-07 2.8023524e-07 1.4099434e-07 -3.2300141 0 450862 -3.2300141 -3.2300141 1.0178536e-10 -1.4740741e-09 -1.6719751e-09 3.4514052e-09 -3.2300141 0 Loop time of 7.87055 on 1 procs for 709 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 = -3.22994562712 -3.23001414476 -3.23001414476 Force two-norm initial, final = 0.0177688 1.3168e-11 Force max component initial, final = 0.017143 4.97267e-12 Final line search alpha, max atom move = 0.5 2.48634e-12 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1898 | 7.1898 | 7.1898 | 0.0 | 91.35 Neigh | 0.017886 | 0.017886 | 0.017886 | 0.0 | 0.23 Comm | 0.24145 | 0.24145 | 0.24145 | 0.0 | 3.07 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0016918 | 0.0016918 | 0.0016918 | 0.0 | 0.02 Other | | 0.4194 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450862 -3.23053 -3.23053 -1.588873 -0.91463691 0.71894677 -4.5709287 -3.23053 0 450900 -3.2305396 -3.2305396 -0.081874416 -0.058266346 -0.12627835 -0.061078548 -3.2305396 0 451000 -3.2305398 -3.2305398 0.010008197 0.01992124 -0.0055783882 0.015681738 -3.2305398 0 451100 -3.2305399 -3.2305399 -0.0012019756 -0.0050059383 0.00027533373 0.0011246779 -3.2305399 0 451200 -3.2305399 -3.2305399 0.00061530332 2.0669621e-05 0.0022500888 -0.00042484851 -3.2305399 0 451223 -3.2305399 -3.2305399 -9.6901799e-05 -0.00027242983 -0.00028926172 0.00027098615 -3.2305399 0 Loop time of 3.93471 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23052999979 -3.23053985401 -3.23053985401 Force two-norm initial, final = 0.00703227 1.46879e-06 Force max component initial, final = 0.00658365 4.16586e-07 Final line search alpha, max atom move = 1 4.16586e-07 Iterations, force evaluations = 361 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6288 | 3.6288 | 3.6288 | 0.0 | 92.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099928 | 0.099928 | 0.099928 | 0.0 | 2.54 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.02 Other | | 0.205 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 451223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451223 -3.2301205 -3.2301205 1.1717697 -1.7722275 1.543966 3.7435707 -3.2301205 0 451300 -3.2301269 -3.2301269 0.040426352 -0.30318452 0.097265928 0.32719765 -3.2301269 0 451400 -3.2301271 -3.2301271 -0.018676225 -0.026382466 -0.020211006 -0.0094352021 -3.2301271 0 451500 -3.2301271 -3.2301271 -0.008836569 0.0023447593 -0.0091578101 -0.019696656 -3.2301271 0 451600 -3.2301271 -3.2301271 -0.0014760942 -0.0089849508 -0.0042826431 0.0088393113 -3.2301271 0 451700 -3.2301271 -3.2301271 -0.00055141146 -0.0020382677 0.00030992386 7.4109403e-05 -3.2301271 0 451800 -3.2301271 -3.2301271 4.6292339e-05 8.4774952e-06 5.7804881e-05 7.259464e-05 -3.2301271 0 451900 -3.2301271 -3.2301271 3.0158194e-06 8.6198562e-05 -6.0088265e-05 -1.7062839e-05 -3.2301271 0 451927 -3.2301271 -3.2301271 -6.482298e-07 1.7062393e-06 -4.5235471e-06 8.7261839e-07 -3.2301271 0 Loop time of 7.69528 on 1 procs for 704 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 = -3.23012054583 -3.2301270983 -3.2301270983 Force two-norm initial, final = 0.0065371 1.55613e-08 Force max component initial, final = 0.00539149 6.51484e-09 Final line search alpha, max atom move = 0.5 3.25742e-09 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9778 | 6.9778 | 6.9778 | 0.0 | 90.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21928 | 0.21928 | 0.21928 | 0.0 | 2.85 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0015495 | 0.0015495 | 0.0015495 | 0.0 | 0.02 Other | | 0.4964 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 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 : 451927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451927 -3.2288619 -3.2288619 3.718639 -2.4335743 2.2317346 11.357757 -3.2288619 0 452000 -3.2289176 -3.2289176 -0.49686578 0.26049484 -0.75091569 -1.0001765 -3.2289176 0 452100 -3.2289181 -3.2289181 -0.0012188004 0.026226856 -0.011371141 -0.018512116 -3.2289181 0 452200 -3.2289182 -3.2289182 0.0015393581 0.0082231218 0.0003181288 -0.0039231764 -3.2289182 0 452300 -3.2289182 -3.2289182 -0.0029412943 -0.0028727789 -0.0027973582 -0.0031537458 -3.2289182 0 452400 -3.2289182 -3.2289182 4.1216991e-05 3.303672e-05 1.6618507e-05 7.3995745e-05 -3.2289182 0 452500 -3.2289182 -3.2289182 -2.4784481e-06 -1.0530006e-06 -1.8119036e-06 -4.5704401e-06 -3.2289182 0 452528 -3.2289182 -3.2289182 -2.2265684e-08 -1.8373199e-07 -3.0786426e-08 1.4772137e-07 -3.2289182 0 Loop time of 6.5621 on 1 procs for 601 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22886188743 -3.2289181596 -3.2289181596 Force two-norm initial, final = 0.0176151 3.60479e-10 Force max component initial, final = 0.0163585 2.64722e-10 Final line search alpha, max atom move = 1 2.64722e-10 Iterations, force evaluations = 601 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0041 | 6.0041 | 6.0041 | 0.0 | 91.50 Neigh | 0.0031312 | 0.0031312 | 0.0031312 | 0.0 | 0.05 Comm | 0.096308 | 0.096308 | 0.096308 | 0.0 | 1.47 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.02 Other | | 0.457 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 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 : 452528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452528 -3.2270812 -3.2270812 5.4951878 -2.8213248 2.6079479 16.69894 -3.2270812 0 452600 -3.2271982 -3.2271982 -0.017567725 0.0053870555 0.0030709531 -0.061161183 -3.2271982 0 452700 -3.2271986 -3.2271986 0.0028045439 0.012256399 0.015164805 -0.019007573 -3.2271986 0 452800 -3.2271986 -3.2271986 -0.0023977655 -0.002170987 -0.00079765905 -0.0042246504 -3.2271986 0 452895 -3.2271986 -3.2271986 2.4503587e-05 5.7676971e-05 2.3675572e-05 -7.8417826e-06 -3.2271986 0 Loop time of 4.01912 on 1 procs for 367 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 = -3.22708119641 -3.22719860853 -3.22719860853 Force two-norm initial, final = 0.0255382 1.13186e-07 Force max component initial, final = 0.0240564 8.31283e-08 Final line search alpha, max atom move = 0.5 4.15641e-08 Iterations, force evaluations = 367 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.718 | 3.718 | 3.718 | 0.0 | 92.51 Neigh | 0.02257 | 0.02257 | 0.02257 | 0.0 | 0.56 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 2.50 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.02 Other | | 0.177 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 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 : 452895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452895 -3.2251141 -3.2251141 6.3650693 -2.8981973 2.6720942 19.321311 -3.2251141 0 452900 -3.2252143 -3.2252143 -8.7653222 -8.6858049 -3.9265942 -13.683568 -3.2252143 0 453000 -3.2252677 -3.2252677 0.062391515 0.14572575 -0.073479538 0.11492833 -3.2252677 0 453100 -3.2252678 -3.2252678 0.006457902 0.0091853109 0.030360428 -0.020172033 -3.2252678 0 453200 -3.2252679 -3.2252679 0.0014387404 -0.0023025157 -0.0052043996 0.011823136 -3.2252679 0 453265 -3.2252679 -3.2252679 5.213572e-06 5.5533494e-06 8.7974629e-06 1.2899037e-06 -3.2252679 0 Loop time of 4.1068 on 1 procs for 370 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 = -3.22511405942 -3.22526785676 -3.22526785676 Force two-norm initial, final = 0.0293903 2.26653e-07 Force max component initial, final = 0.0278428 5.71979e-08 Final line search alpha, max atom move = 0.5 2.85989e-08 Iterations, force evaluations = 370 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6887 | 3.6887 | 3.6887 | 0.0 | 89.82 Neigh | 0.024172 | 0.024172 | 0.024172 | 0.0 | 0.59 Comm | 0.036046 | 0.036046 | 0.036046 | 0.0 | 0.88 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.017038 | 0.017038 | 0.017038 | 0.0 | 0.41 Other | | 0.3407 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453265 -3.2232029 -3.2232029 6.4642909 -2.7228866 2.4992741 19.616485 -3.2232029 0 453300 -3.2233503 -3.2233503 0.38900144 1.3209579 0.45646942 -0.61042302 -3.2233503 0 453400 -3.2233584 -3.2233584 -0.061263571 -0.1753538 -0.12903954 0.12060262 -3.2233584 0 453500 -3.2233594 -3.2233594 -0.086682595 -0.10188677 -0.094098883 -0.064062134 -3.2233594 0 453600 -3.2233595 -3.2233595 -0.033887819 -0.040867861 -0.028299101 -0.032496495 -3.2233595 0 453700 -3.2233595 -3.2233595 0.0025270371 0.015009603 0.0026179381 -0.01004643 -3.2233595 0 453800 -3.2233595 -3.2233595 0.00021997792 -3.873037e-05 -0.0014780539 0.002176718 -3.2233595 0 453900 -3.2233595 -3.2233595 -3.6999838e-06 -1.0840289e-07 -7.9299202e-08 -1.0912249e-05 -3.2233595 0 453924 -3.2233595 -3.2233595 5.4212254e-06 1.1680359e-05 1.2913531e-05 -8.3302138e-06 -3.2233595 0 Loop time of 7.20262 on 1 procs for 659 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 = -3.22320287142 -3.22335953434 -3.22335953434 Force two-norm initial, final = 0.0297443 2.78683e-08 Force max component initial, final = 0.0282786 1.86219e-08 Final line search alpha, max atom move = 1 1.86219e-08 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5209 | 6.5209 | 6.5209 | 0.0 | 90.53 Neigh | 0.053654 | 0.053654 | 0.053654 | 0.0 | 0.74 Comm | 0.16471 | 0.16471 | 0.16471 | 0.0 | 2.29 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.038018 | 0.038018 | 0.038018 | 0.0 | 0.53 Other | | 0.4251 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453924 -3.2214874 -3.2214874 5.9843621 -2.420842 2.1860612 18.187867 -3.2214874 0 454000 -3.2216199 -3.2216199 0.77849362 0.025672463 1.0413524 1.268456 -3.2216199 0 454100 -3.2216223 -3.2216223 0.022782534 0.021299168 0.061129217 -0.014080785 -3.2216223 0 454200 -3.2216223 -3.2216223 -0.017110574 -0.0061404637 -0.019067962 -0.026123297 -3.2216223 0 454300 -3.2216223 -3.2216223 0.0016242503 0.0011976346 0.0019319487 0.0017431675 -3.2216223 0 454400 -3.2216223 -3.2216223 6.2187937e-05 0.00016629341 0.00015768403 -0.00013741363 -3.2216223 0 454500 -3.2216223 -3.2216223 -6.8444364e-06 8.7002787e-06 -2.9851444e-06 -2.6248443e-05 -3.2216223 0 454600 -3.2216223 -3.2216223 -5.1951719e-07 -6.8265104e-07 -4.4686481e-07 -4.2903574e-07 -3.2216223 0 454630 -3.2216223 -3.2216223 -4.3233746e-10 7.9058681e-10 -1.1650003e-09 -9.2259891e-10 -3.2216223 0 Loop time of 7.70676 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 = -3.22148742699 -3.22162231568 -3.22162231568 Force two-norm initial, final = 0.02753 2.75838e-10 Force max component initial, final = 0.0262294 7.24363e-11 Final line search alpha, max atom move = 0.5 3.62181e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8247 | 6.8247 | 6.8247 | 0.0 | 88.56 Neigh | 0.02095 | 0.02095 | 0.02095 | 0.0 | 0.27 Comm | 0.23212 | 0.23212 | 0.23212 | 0.0 | 3.01 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0015459 | 0.0015459 | 0.0015459 | 0.0 | 0.02 Other | | 0.6271 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454630 -3.2200349 -3.2200349 5.192466 -2.0184767 1.8120012 15.783874 -3.2200349 0 454700 -3.2201359 -3.2201359 0.05905163 -0.17691331 0.19416376 0.15990444 -3.2201359 0 454800 -3.2201371 -3.2201371 0.022750752 0.024664044 0.022268949 0.021319262 -3.2201371 0 454900 -3.2201371 -3.2201371 0.0014856998 0.0025990056 0.020574736 -0.018716642 -3.2201371 0 455000 -3.2201371 -3.2201371 0.033901462 0.03482002 0.043185694 0.023698673 -3.2201371 0 455100 -3.2201371 -3.2201371 -0.0013708255 -0.0026487926 -0.00083502187 -0.00062866198 -3.2201371 0 455200 -3.2201371 -3.2201371 0.00055500071 0.0018580088 0.00036015447 -0.00055316119 -3.2201371 0 455300 -3.2201371 -3.2201371 0.00034799634 0.00050604359 -0.00057050623 0.0011084516 -3.2201371 0 455400 -3.2201371 -3.2201371 2.1763211e-06 2.8112076e-05 -3.19026e-05 1.0319487e-05 -3.2201371 0 455500 -3.2201371 -3.2201371 -1.788025e-06 6.8673993e-06 -1.773355e-06 -1.0458119e-05 -3.2201371 0 455600 -3.2201371 -3.2201371 2.7966578e-06 6.5258768e-07 4.2233962e-06 3.5139895e-06 -3.2201371 0 455667 -3.2201371 -3.2201371 5.1897075e-08 -7.1096186e-08 1.4455975e-07 8.2227666e-08 -3.2201371 0 Loop time of 11.4698 on 1 procs for 1037 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22003487137 -3.22013710646 -3.22013710646 Force two-norm initial, final = 0.0238561 2.97362e-10 Force max component initial, final = 0.0227711 2.08616e-10 Final line search alpha, max atom move = 1 2.08616e-10 Iterations, force evaluations = 1037 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.333 | 10.333 | 10.333 | 0.0 | 90.09 Neigh | 0.037513 | 0.037513 | 0.037513 | 0.0 | 0.33 Comm | 0.25518 | 0.25518 | 0.25518 | 0.0 | 2.22 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.018745 | 0.018745 | 0.018745 | 0.0 | 0.16 Other | | 0.8245 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455667 -3.2188721 -3.2188721 4.2210551 -1.5994754 1.4215716 12.841069 -3.2188721 0 455700 -3.2189371 -3.2189371 -0.064061449 0.037127241 -0.026523049 -0.20278854 -3.2189371 0 455800 -3.2189404 -3.2189404 -0.06974951 -0.039352582 -0.044019066 -0.12587688 -3.2189404 0 455900 -3.2189405 -3.2189405 0.010383924 -0.0096400399 0.055163925 -0.014372113 -3.2189405 0 456000 -3.2189405 -3.2189405 0.00032672891 -0.004185098 0.0024175322 0.0027477525 -3.2189405 0 456100 -3.2189405 -3.2189405 0.00012326108 -0.00025256301 0.00050590123 0.00011644503 -3.2189405 0 456200 -3.2189405 -3.2189405 2.0671641e-05 6.4392649e-05 1.3283716e-05 -1.5661443e-05 -3.2189405 0 456300 -3.2189405 -3.2189405 8.136734e-06 1.4133605e-06 1.1927087e-05 1.1069755e-05 -3.2189405 0 456373 -3.2189405 -3.2189405 -5.4104333e-10 -3.3452072e-09 5.0177337e-11 1.6718999e-09 -3.2189405 0 Loop time of 7.75585 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21887205863 -3.21894047427 -3.21894047427 Force two-norm initial, final = 0.0193885 6.13671e-10 Force max component initial, final = 0.0185318 1.33623e-10 Final line search alpha, max atom move = 0.5 6.68113e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0461 | 7.0461 | 7.0461 | 0.0 | 90.85 Neigh | 0.037377 | 0.037377 | 0.037377 | 0.0 | 0.48 Comm | 0.21643 | 0.21643 | 0.21643 | 0.0 | 2.79 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.001652 | 0.001652 | 0.001652 | 0.0 | 0.02 Other | | 0.454 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456373 -3.2180053 -3.2180053 3.172812 -1.1779372 1.0365446 9.6598286 -3.2180053 0 456400 -3.2180411 -3.2180411 -0.14045017 -0.26199731 -0.28541247 0.12605927 -3.2180411 0 456500 -3.2180445 -3.2180445 -0.062494627 -0.042961853 -0.059088684 -0.085433345 -3.2180445 0 456600 -3.2180446 -3.2180446 -0.0035552834 -0.0015320533 -0.0026552946 -0.0064785023 -3.2180446 0 456700 -3.2180446 -3.2180446 -0.00017732644 0.00014082522 -2.9103282e-05 -0.00064370127 -3.2180446 0 456735 -3.2180446 -3.2180446 -2.6254424e-06 -2.4797503e-05 -2.6370698e-05 4.3291873e-05 -3.2180446 0 Loop time of 3.97579 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21800529698 -3.2180445574 -3.2180445574 Force two-norm initial, final = 0.0145737 1.00596e-07 Force max component initial, final = 0.0139447 6.24949e-08 Final line search alpha, max atom move = 0.5 3.12475e-08 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6209 | 3.6209 | 3.6209 | 0.0 | 91.07 Neigh | 0.019434 | 0.019434 | 0.019434 | 0.0 | 0.49 Comm | 0.068133 | 0.068133 | 0.068133 | 0.0 | 1.71 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.02 Other | | 0.2664 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456735 -3.2174323 -3.2174323 2.1117459 -0.75510975 0.67715707 6.4131904 -3.2174323 0 456800 -3.2174497 -3.2174497 -0.024761225 -0.046888043 -0.10649812 0.079102488 -3.2174497 0 456900 -3.2174499 -3.2174499 -0.0096607465 -0.014497664 -0.010471445 -0.00401313 -3.2174499 0 457000 -3.2174499 -3.2174499 -0.0098028375 -0.010867092 -0.0054916012 -0.013049819 -3.2174499 0 457100 -3.2174499 -3.2174499 0.00042979009 0.0004550345 0.0003354658 0.00049886996 -3.2174499 0 457137 -3.2174499 -3.2174499 8.7436897e-05 3.8536111e-05 4.1612644e-05 0.00018216194 -3.2174499 0 Loop time of 4.42606 on 1 procs for 402 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21743231766 -3.21744989772 -3.21744989772 Force two-norm initial, final = 0.00966848 3.59013e-07 Force max component initial, final = 0.00925995 2.63022e-07 Final line search alpha, max atom move = 0.5 1.31511e-07 Iterations, force evaluations = 402 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0033 | 4.0033 | 4.0033 | 0.0 | 90.45 Neigh | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.04 Comm | 0.15132 | 0.15132 | 0.15132 | 0.0 | 3.42 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.02 Other | | 0.2688 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457137 -3.2171488 -3.2171488 1.0574572 -0.36946216 0.33498535 3.2068484 -3.2171488 0 457200 -3.2171531 -3.2171531 0.089323735 0.019253763 0.070328552 0.17838889 -3.2171531 0 457300 -3.2171532 -3.2171532 0.0012836853 -0.0011592547 -0.00039431673 0.0054046274 -3.2171532 0 457400 -3.2171532 -3.2171532 -0.00015855527 -0.00026228446 -0.00024085617 2.7474819e-05 -3.2171532 0 457500 -3.2171532 -3.2171532 2.4997205e-07 4.7841032e-06 -3.2990022e-06 -7.3518485e-07 -3.2171532 0 457502 -3.2171532 -3.2171532 -1.0864492e-08 -5.0066492e-07 3.988668e-07 6.9204639e-08 -3.2171532 0 Loop time of 3.97345 on 1 procs for 365 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 = -3.21714876124 -3.21715319201 -3.21715319201 Force two-norm initial, final = 0.0048308 2.99754e-09 Force max component initial, final = 0.00463103 7.23072e-10 Final line search alpha, max atom move = 0.5 3.61536e-10 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6048 | 3.6048 | 3.6048 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10044 | 0.10044 | 0.10044 | 0.0 | 2.53 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.02 Other | | 0.2671 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457502 -3.2171521 -3.2171521 -8.212702e-05 -0.0062983166 0.003063628 0.0029883075 -3.2171521 0 457600 -3.2171521 -3.2171521 3.5417096e-06 -3.9449488e-06 -9.3684703e-08 1.4663762e-05 -3.2171521 0 457700 -3.2171521 -3.2171521 -1.8299827e-07 -2.9692166e-07 -2.5887992e-07 6.8067856e-09 -3.2171521 0 457797 -3.2171521 -3.2171521 -1.9239306e-09 -2.4543469e-09 -6.3950411e-10 -2.6779409e-09 -3.2171521 0 Loop time of 3.19487 on 1 procs for 295 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21715209663 -3.21715209671 -3.21715209671 Force two-norm initial, final = 1.26612e-05 5.55887e-12 Force max component initial, final = 9.09613e-06 3.86753e-12 Final line search alpha, max atom move = 1 3.86753e-12 Iterations, force evaluations = 295 589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8655 | 2.8655 | 2.8655 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 3.28 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.02 Other | | 0.2239 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 457797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457797 -3.2174422 -3.2174422 -1.0177039 0.36082012 -0.32384523 -3.0900867 -3.2174422 0 457800 -3.2174432 -3.2174432 1.517191 -1.9720064 2.3411222 4.182457 -3.2174432 0 457900 -3.2174464 -3.2174464 0.0058926815 0.016658068 0.0069451669 -0.0059251901 -3.2174464 0 458000 -3.2174465 -3.2174465 -0.0094862283 -0.0025827086 -0.0083789297 -0.017497047 -3.2174465 0 458100 -3.2174465 -3.2174465 -0.0026812097 3.7293737e-05 -0.0031408421 -0.0049400809 -3.2174465 0 458200 -3.2174465 -3.2174465 6.8802798e-05 0.00048385073 -0.00015606935 -0.00012137299 -3.2174465 0 458235 -3.2174465 -3.2174465 5.0648381e-06 -7.3767727e-07 4.3510463e-06 1.1581145e-05 -3.2174465 0 Loop time of 4.72969 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 = -3.21744219862 -3.21744645698 -3.21744645698 Force two-norm initial, final = 0.00465573 3.19063e-08 Force max component initial, final = 0.00446275 1.67257e-08 Final line search alpha, max atom move = 0.5 8.36284e-09 Iterations, force evaluations = 438 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3146 | 4.3146 | 4.3146 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10395 | 0.10395 | 0.10395 | 0.0 | 2.20 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.02 Other | | 0.31 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458235 -3.2180219 -3.2180219 -2.0036637 0.70561657 -0.63182099 -6.0847866 -3.2180219 0 458300 -3.2180381 -3.2180381 -0.22719946 -0.37407741 -0.079624044 -0.22789694 -3.2180381 0 458400 -3.2180387 -3.2180387 -0.14905484 -0.078549188 -0.19200595 -0.17660938 -3.2180387 0 458500 -3.2180388 -3.2180388 -0.0069460096 0.012583276 -0.024956615 -0.0084646902 -3.2180388 0 458600 -3.2180388 -3.2180388 0.010224466 0.029395625 0.02532579 -0.024048017 -3.2180388 0 458700 -3.2180388 -3.2180388 -0.0036334353 0.0012174896 0.0039203474 -0.016038143 -3.2180388 0 458800 -3.2180388 -3.2180388 -0.00065660883 -0.00037949657 -0.00050305457 -0.0010872754 -3.2180388 0 458900 -3.2180388 -3.2180388 -0.0003979462 -0.00037748576 -0.00039399191 -0.00042236092 -3.2180388 0 459000 -3.2180388 -3.2180388 1.3232228e-05 5.4125547e-06 1.7211622e-05 1.7072508e-05 -3.2180388 0 459013 -3.2180388 -3.2180388 4.7328683e-06 3.7514429e-06 8.6676949e-06 1.7794672e-06 -3.2180388 0 Loop time of 8.48595 on 1 procs for 778 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21802193744 -3.21803878392 -3.21803878392 Force two-norm initial, final = 0.00916813 2.47693e-08 Force max component initial, final = 0.00878709 1.25154e-08 Final line search alpha, max atom move = 1 1.25154e-08 Iterations, force evaluations = 778 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6635 | 7.6635 | 7.6635 | 0.0 | 90.31 Neigh | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 0.02 Comm | 0.2035 | 0.2035 | 0.2035 | 0.0 | 2.40 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.018066 | 0.018066 | 0.018066 | 0.0 | 0.21 Other | | 0.599 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459013 -3.2188951 -3.2188951 -2.9492462 1.0587173 -0.94224478 -8.9642112 -3.2188951 0 459100 -3.21893 -3.21893 -0.070230449 0.30715803 -0.48938701 -0.028462367 -3.21893 0 459200 -3.218932 -3.218932 0.057973248 0.32710869 -0.094594744 -0.058594202 -3.218932 0 459300 -3.2189323 -3.2189323 -0.0030795893 0.044525824 0.03654936 -0.090313952 -3.2189323 0 459400 -3.2189323 -3.2189323 -0.0026271041 -0.0024220342 -0.0066583299 0.0011990518 -3.2189323 0 459500 -3.2189323 -3.2189323 -0.0036702099 -0.001640367 -0.0068560551 -0.0025142077 -3.2189323 0 459544 -3.2189323 -3.2189323 -1.007576e-05 -5.1454605e-05 4.1356617e-05 -2.0129292e-05 -3.2189323 0 Loop time of 5.80727 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21889514444 -3.21893234533 -3.21893234533 Force two-norm initial, final = 0.0135129 1.6208e-07 Force max component initial, final = 0.0129434 7.42772e-08 Final line search alpha, max atom move = 0.5 3.71386e-08 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3532 | 5.3532 | 5.3532 | 0.0 | 92.18 Neigh | 0.017925 | 0.017925 | 0.017925 | 0.0 | 0.31 Comm | 0.16645 | 0.16645 | 0.16645 | 0.0 | 2.87 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.02 Other | | 0.2683 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459544 -3.2200631 -3.2200631 -3.848256 1.3890756 -1.2613076 -11.672536 -3.2200631 0 459600 -3.2201222 -3.2201222 0.42285912 0.5813541 -0.44618094 1.1334042 -3.2201222 0 459700 -3.2201264 -3.2201264 -0.27063372 -0.3167115 -0.56219191 0.067002259 -3.2201264 0 459800 -3.220127 -3.220127 -0.027139333 -0.082183232 -0.070655536 0.071420769 -3.220127 0 459900 -3.2201271 -3.2201271 0.0030710895 0.016084924 -0.0022437459 -0.0046279099 -3.2201271 0 460000 -3.2201271 -3.2201271 0.035584833 0.019417439 0.039957264 0.047379796 -3.2201271 0 460100 -3.2201271 -3.2201271 0.00062347677 -0.012941606 0.0038957206 0.010916315 -3.2201271 0 460200 -3.2201271 -3.2201271 -0.00073868685 -0.00098566387 -0.0003786622 -0.00085173447 -3.2201271 0 460300 -3.2201271 -3.2201271 1.0201997e-05 5.5189079e-05 -0.00029679219 0.0002722091 -3.2201271 0 460400 -3.2201271 -3.2201271 9.1949487e-06 -0.00018760761 3.2647017e-05 0.00018254544 -3.2201271 0 460500 -3.2201271 -3.2201271 7.8340122e-05 0.00022368356 0.00024304483 -0.00023170802 -3.2201271 0 460600 -3.2201271 -3.2201271 2.4765881e-07 1.0329518e-06 -3.5942579e-07 6.9450366e-08 -3.2201271 0 460601 -3.2201271 -3.2201271 2.4765881e-07 1.0329518e-06 -3.5942579e-07 6.9450366e-08 -3.2201271 0 Loop time of 11.5181 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22006311091 -3.22012707528 -3.22012707528 Force two-norm initial, final = 0.0176045 4.90426e-08 Force max component initial, final = 0.0168502 1.11838e-08 Final line search alpha, max atom move = 0.5 5.59188e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.492 | 10.492 | 10.492 | 0.0 | 91.09 Neigh | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.01 Comm | 0.21806 | 0.21806 | 0.21806 | 0.0 | 1.89 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.018713 | 0.018713 | 0.018713 | 0.0 | 0.16 Other | | 0.7869 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 460601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460601 -3.2215162 -3.2215162 -4.6482011 1.714488 -1.5722902 -14.086801 -3.2215162 0 460700 -3.2216091 -3.2216091 -0.14566688 -0.26313105 -0.63045639 0.45658679 -3.2216091 0 460800 -3.2216106 -3.2216106 -0.032819638 -0.0071213469 -0.064395346 -0.02694222 -3.2216106 0 460900 -3.2216106 -3.2216106 -0.06193779 -0.019336713 -0.071989346 -0.094487312 -3.2216106 0 461000 -3.2216106 -3.2216106 0.003153507 0.01966015 -0.0076982727 -0.0025013563 -3.2216106 0 461100 -3.2216106 -3.2216106 0.00028310857 0.0037865876 -0.0058138671 0.0028766053 -3.2216106 0 461200 -3.2216106 -3.2216106 8.4458819e-05 -0.00023470813 0.00010539906 0.00038268553 -3.2216106 0 461258 -3.2216106 -3.2216106 1.8946273e-05 0.00013977359 -2.8207209e-05 -5.472756e-05 -3.2216106 0 Loop time of 7.21568 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22151616151 -3.22161064154 -3.22161064154 Force two-norm initial, final = 0.0212636 2.37033e-07 Force max component initial, final = 0.0203296 2.01638e-07 Final line search alpha, max atom move = 1 2.01638e-07 Iterations, force evaluations = 657 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4823 | 6.4823 | 6.4823 | 0.0 | 89.84 Neigh | 0.017833 | 0.017833 | 0.017833 | 0.0 | 0.25 Comm | 0.16504 | 0.16504 | 0.16504 | 0.0 | 2.29 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0015872 | 0.0015872 | 0.0015872 | 0.0 | 0.02 Other | | 0.5486 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 461258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461258 -3.2232233 -3.2232233 -5.2823996 2.0219711 -1.8632581 -16.005912 -3.2232233 0 461300 -3.2233338 -3.2233338 -0.74266048 -2.1276408 0.66146237 -0.76180299 -3.2233338 0 461400 -3.2233441 -3.2233441 -0.60865706 -0.22290244 -0.72845467 -0.87461407 -3.2233441 0 461500 -3.2233463 -3.2233463 -0.097483316 0.094484645 -0.27214312 -0.11479147 -3.2233463 0 461600 -3.2233467 -3.2233467 0.045960379 -0.082911405 0.027062641 0.1937299 -3.2233467 0 461700 -3.2233468 -3.2233468 -0.030176988 0.00038504209 -0.052844835 -0.038071172 -3.2233468 0 461800 -3.2233468 -3.2233468 -0.0028738694 -0.00081006813 -0.0080941316 0.00028259148 -3.2233468 0 461900 -3.2233468 -3.2233468 -8.2426823e-05 -8.6542446e-05 -6.0009766e-06 -0.00015473705 -3.2233468 0 461926 -3.2233468 -3.2233468 -0.00028810209 -0.00081104108 -0.00013447077 8.1205567e-05 -3.2233468 0 Loop time of 7.29294 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 = -3.22322326008 -3.22334684688 -3.22334684688 Force two-norm initial, final = 0.0241913 1.21642e-06 Force max component initial, final = 0.0230915 1.16954e-06 Final line search alpha, max atom move = 1 1.16954e-06 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4847 | 6.4847 | 6.4847 | 0.0 | 88.92 Neigh | 0.019541 | 0.019541 | 0.019541 | 0.0 | 0.27 Comm | 0.25855 | 0.25855 | 0.25855 | 0.0 | 3.55 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 0.02 Other | | 0.5284 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461926 -3.2251125 -3.2251125 -5.6550715 2.2726433 -2.114229 -17.123629 -3.2251125 0 462000 -3.2252451 -3.2252451 0.34911168 0.42620134 -0.74769166 1.3688253 -3.2252451 0 462100 -3.2252532 -3.2252532 -0.19930817 -0.33044051 -0.064474196 -0.20300981 -3.2252532 0 462200 -3.2252546 -3.2252546 -0.011610232 -0.14320255 0.062693343 0.045678513 -3.2252546 0 462300 -3.2252552 -3.2252552 -0.0051970739 -0.065032853 0.071405539 -0.021963908 -3.2252552 0 462400 -3.2252553 -3.2252553 0.00081470095 0.012155414 -0.00019552709 -0.0095157838 -3.2252553 0 462500 -3.2252553 -3.2252553 0.00069781974 -0.0025893049 0.0015054077 0.0031773564 -3.2252553 0 462600 -3.2252553 -3.2252553 1.0749617e-05 5.9436586e-06 -1.2571131e-05 3.8876322e-05 -3.2252553 0 462637 -3.2252553 -3.2252553 6.5582179e-08 1.4437074e-05 -2.5376032e-05 1.1135705e-05 -3.2252553 0 Loop time of 7.73617 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 = -3.22511250904 -3.22525525667 -3.22525525667 Force two-norm initial, final = 0.0259275 4.78123e-08 Force max component initial, final = 0.0246947 3.6584e-08 Final line search alpha, max atom move = 0.5 1.8292e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9707 | 6.9707 | 6.9707 | 0.0 | 90.10 Neigh | 0.020927 | 0.020927 | 0.020927 | 0.0 | 0.27 Comm | 0.18348 | 0.18348 | 0.18348 | 0.0 | 2.37 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0015676 | 0.0015676 | 0.0015676 | 0.0 | 0.02 Other | | 0.5593 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462637 -3.2270468 -3.2270468 -5.6073565 2.4250926 -2.2764908 -16.970671 -3.2270468 0 462700 -3.2271755 -3.2271755 0.41720055 -0.022220233 0.23895797 1.0348639 -3.2271755 0 462800 -3.2271858 -3.2271858 0.65000232 0.44507449 0.5658998 0.93903266 -3.2271858 0 462900 -3.2271874 -3.2271874 0.06625559 0.091496054 0.19624224 -0.08897152 -3.2271874 0 463000 -3.2271876 -3.2271876 0.028419749 -0.029149312 0.15938427 -0.044975711 -3.2271876 0 463100 -3.2271876 -3.2271876 -0.0017726145 0.005211493 -0.02541178 0.014882443 -3.2271876 0 463200 -3.2271876 -3.2271876 -1.0151541e-05 -1.7954732e-06 8.3238336e-05 -0.00011189748 -3.2271876 0 463300 -3.2271876 -3.2271876 4.4922496e-07 -1.813838e-07 -1.1305025e-07 1.6421089e-06 -3.2271876 0 463343 -3.2271876 -3.2271876 -3.8517605e-11 -5.2930371e-10 1.1655806e-09 -7.5182969e-10 -3.2271876 0 Loop time of 7.62819 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22704678122 -3.2271876465 -3.2271876465 Force two-norm initial, final = 0.0257687 1.89378e-10 Force max component initial, final = 0.0244646 3.6097e-11 Final line search alpha, max atom move = 0.5 1.80485e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9733 | 6.9733 | 6.9733 | 0.0 | 91.42 Neigh | 0.0046401 | 0.0046401 | 0.0046401 | 0.0 | 0.06 Comm | 0.14692 | 0.14692 | 0.14692 | 0.0 | 1.93 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.0015147 | 0.0015147 | 0.0015147 | 0.0 | 0.02 Other | | 0.5015 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 463343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463343 -3.2288024 -3.2288024 -4.9386891 2.4205647 -2.2772448 -14.959387 -3.2288024 0 463400 -3.2289098 -3.2289098 0.12788847 0.12243514 0.13154564 0.12968463 -3.2289098 0 463500 -3.2289116 -3.2289116 -0.010621204 -0.017426131 -0.0092975202 -0.0051399601 -3.2289116 0 463600 -3.2289116 -3.2289116 -0.0024477992 -0.0020230415 -0.0031951682 -0.0021251878 -3.2289116 0 463656 -3.2289116 -3.2289116 9.5728883e-05 9.5277274e-05 0.00040108935 -0.00020917998 -3.2289116 0 Loop time of 3.36569 on 1 procs for 313 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 = -3.2288024157 -3.22891162562 -3.22891162562 Force two-norm initial, final = 0.0228343 6.76761e-07 Force max component initial, final = 0.0215572 5.7786e-07 Final line search alpha, max atom move = 1 5.7786e-07 Iterations, force evaluations = 313 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0338 | 3.0338 | 3.0338 | 0.0 | 90.14 Neigh | 0.019398 | 0.019398 | 0.019398 | 0.0 | 0.58 Comm | 0.098012 | 0.098012 | 0.098012 | 0.0 | 2.91 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.02 Other | | 0.2137 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463656 -3.2300736 -3.2300736 -3.4658427 2.1965161 -2.0326893 -10.561355 -3.2300736 0 463700 -3.2301217 -3.2301217 -0.91188118 -1.2936189 -1.7225481 0.28052341 -3.2301217 0 463800 -3.2301264 -3.2301264 0.057521192 0.052159663 0.35888611 -0.2384822 -3.2301264 0 463900 -3.2301273 -3.2301273 0.020609898 0.037671014 -0.071441248 0.095599928 -3.2301273 0 464000 -3.2301275 -3.2301275 -0.06794269 -0.089783367 -0.004560616 -0.10948409 -3.2301275 0 464100 -3.2301275 -3.2301275 0.0063498164 0.0098987456 0.0032809973 0.0058697062 -3.2301275 0 464200 -3.2301275 -3.2301275 -2.2569133e-05 3.055526e-05 -0.00011229194 1.4029284e-05 -3.2301275 0 464300 -3.2301275 -3.2301275 -7.8454179e-06 1.4290783e-05 3.4072577e-05 -7.1899614e-05 -3.2301275 0 464362 -3.2301275 -3.2301275 -2.57553e-10 -4.3678455e-09 2.7735665e-08 -2.4140479e-08 -3.2301275 0 Loop time of 7.66699 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 = -3.23007361602 -3.23012750499 -3.23012750499 Force two-norm initial, final = 0.0163479 1.22747e-09 Force max component initial, final = 0.0152147 2.50023e-10 Final line search alpha, max atom move = 0.5 1.25012e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0346 | 7.0346 | 7.0346 | 0.0 | 91.75 Neigh | 0.019419 | 0.019419 | 0.019419 | 0.0 | 0.25 Comm | 0.13847 | 0.13847 | 0.13847 | 0.0 | 1.81 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.017853 | 0.017853 | 0.017853 | 0.0 | 0.23 Other | | 0.4564 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464362 -3.2305422 -3.2305422 -1.1785288 1.7017123 -1.5013436 -3.7359551 -3.2305422 0 464400 -3.2305486 -3.2305486 0.027589599 0.0058062454 0.072544018 0.0044185338 -3.2305486 0 464500 -3.2305489 -3.2305489 -0.025534571 -0.029057683 -0.023131566 -0.024414464 -3.2305489 0 464600 -3.2305489 -3.2305489 1.4639856e-05 -0.00016594232 -0.0001143709 0.00032423279 -3.2305489 0 464700 -3.2305489 -3.2305489 2.4300065e-05 1.0179934e-05 -8.8950224e-06 7.1615285e-05 -3.2305489 0 464715 -3.2305489 -3.2305489 -2.8865057e-06 -5.0427345e-06 -6.95169e-06 3.3349074e-06 -3.2305489 0 Loop time of 3.829 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 = -3.23054220995 -3.23054894741 -3.23054894741 Force two-norm initial, final = 0.00646729 1.73667e-08 Force max component initial, final = 0.00538089 1.00125e-08 Final line search alpha, max atom move = 0.5 5.00623e-09 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3893 | 3.3893 | 3.3893 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099967 | 0.099967 | 0.099967 | 0.0 | 2.61 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.017043 | 0.017043 | 0.017043 | 0.0 | 0.45 Other | | 0.3225 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464715 -3.2300218 -3.2300218 1.6191672 0.94294379 -0.75696444 4.6715224 -3.2300218 0 464800 -3.2300316 -3.2300316 0.0051810122 0.020887262 0.029629415 -0.03497364 -3.2300316 0 464900 -3.2300316 -3.2300316 -5.5498184e-05 -0.00015854894 -8.8382291e-05 8.0436676e-05 -3.2300316 0 465000 -3.2300316 -3.2300316 1.6439858e-06 9.9618454e-07 3.9621442e-06 -2.6371439e-08 -3.2300316 0 465069 -3.2300316 -3.2300316 -6.7314009e-09 -1.3179988e-07 5.342626e-08 5.8179421e-08 -3.2300316 0 Loop time of 3.81853 on 1 procs for 354 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 = -3.23002184494 -3.23003157888 -3.23003157888 Force two-norm initial, final = 0.00718997 2.56197e-10 Force max component initial, final = 0.00672793 1.89835e-10 Final line search alpha, max atom move = 0.5 9.49174e-11 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4325 | 3.4325 | 3.4325 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13216 | 0.13216 | 0.13216 | 0.0 | 3.46 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.02 Other | | 0.253 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465069 -3.2285849 -3.2285849 4.3473145 0.058828842 0.053742781 12.929372 -3.2285849 0 465100 -3.228654 -3.228654 0.31095446 0.47863195 0.44069902 0.013532398 -3.228654 0 465200 -3.2286569 -3.2286569 -0.010899835 -0.015067933 -0.0013841773 -0.016247395 -3.2286569 0 465300 -3.2286569 -3.2286569 -0.00082637099 -0.00052603495 -0.0016065735 -0.00034650448 -3.2286569 0 465334 -3.2286569 -3.2286569 -0.00084100908 -0.000889964 -0.00079282633 -0.00084023691 -3.2286569 0 Loop time of 2.87387 on 1 procs for 265 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22858490362 -3.22865687006 -3.22865687006 Force two-norm initial, final = 0.01931 2.22299e-06 Force max component initial, final = 0.0186225 1.28225e-06 Final line search alpha, max atom move = 1 1.28225e-06 Iterations, force evaluations = 265 529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6315 | 2.6315 | 2.6315 | 0.0 | 91.57 Neigh | 0.0046101 | 0.0046101 | 0.0046101 | 0.0 | 0.16 Comm | 0.030315 | 0.030315 | 0.030315 | 0.0 | 1.05 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.02 Other | | 0.2068 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465334 -3.2265322 -3.2265322 6.4374101 -0.76372008 0.72380676 19.352144 -3.2265322 0 465400 -3.2266799 -3.2266799 0.39340762 0.29747681 0.78725814 0.095487909 -3.2266799 0 465500 -3.2266847 -3.2266847 0.34289094 0.2989199 0.53423627 0.19551666 -3.2266847 0 465600 -3.2266862 -3.2266862 0.089783987 0.27829719 -0.049088628 0.040143397 -3.2266862 0 465700 -3.2266873 -3.2266873 -0.0023605436 -0.050242044 -0.087329746 0.13049016 -3.2266873 0 465800 -3.2266874 -3.2266874 -0.015796513 -0.020778207 -0.0082026055 -0.018408727 -3.2266874 0 465900 -3.2266874 -3.2266874 -0.00058864789 -0.00057785649 -0.00060344112 -0.00058464606 -3.2266874 0 466000 -3.2266874 -3.2266874 -5.3777359e-05 -2.322831e-05 -0.00012416627 -1.3937499e-05 -3.2266874 0 466040 -3.2266874 -3.2266874 2.7951476e-09 -3.9740648e-07 7.4929194e-08 3.3086273e-07 -3.2266874 0 Loop time of 7.69153 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22653215285 -3.22668743907 -3.22668743907 Force two-norm initial, final = 0.02893 1.63509e-08 Force max component initial, final = 0.0278801 3.71749e-09 Final line search alpha, max atom move = 0.5 1.85874e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8523 | 6.8523 | 6.8523 | 0.0 | 89.09 Neigh | 0.020913 | 0.020913 | 0.020913 | 0.0 | 0.27 Comm | 0.23253 | 0.23253 | 0.23253 | 0.0 | 3.02 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0016487 | 0.0016487 | 0.0016487 | 0.0 | 0.02 Other | | 0.5839 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466040 -3.2242247 -3.2242247 7.5732103 -1.3886184 1.1464602 22.961789 -3.2242247 0 466100 -3.2244355 -3.2244355 -0.24622267 -0.18902644 -0.73632375 0.18668218 -3.2244355 0 466200 -3.2244377 -3.2244377 -0.022077708 -0.076185521 -0.029963612 0.039916008 -3.2244377 0 466300 -3.2244379 -3.2244379 0.061976665 -0.0065654606 0.05548818 0.13700728 -3.2244379 0 466400 -3.224438 -3.224438 -0.0038541867 -0.0033816392 0.015495675 -0.023676596 -3.224438 0 466500 -3.224438 -3.224438 0.00062414253 0.0013960084 0.0020564968 -0.0015800776 -3.224438 0 466600 -3.224438 -3.224438 1.409461e-05 2.1351167e-05 1.6265513e-05 4.6671512e-06 -3.224438 0 466700 -3.224438 -3.224438 4.6405885e-07 5.2519692e-07 3.1383558e-07 5.5314406e-07 -3.224438 0 466800 -3.224438 -3.224438 8.0694267e-11 3.7244152e-10 -3.5758472e-12 -1.2678287e-10 -3.224438 0 466872 -3.224438 -3.224438 2.3993995e-11 4.6659265e-11 -9.1816233e-11 1.1713895e-10 -3.224438 0 Loop time of 9.00513 on 1 procs for 832 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22422471131 -3.22443798349 -3.22443798349 Force two-norm initial, final = 0.034364 2.65433e-13 Force max component initial, final = 0.0330924 1.68809e-13 Final line search alpha, max atom move = 0.5 8.44043e-14 Iterations, force evaluations = 832 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1373 | 8.1373 | 8.1373 | 0.0 | 90.36 Neigh | 0.053422 | 0.053422 | 0.053422 | 0.0 | 0.59 Comm | 0.24278 | 0.24278 | 0.24278 | 0.0 | 2.70 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0018849 | 0.0018849 | 0.0018849 | 0.0 | 0.02 Other | | 0.5694 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466872 -3.2219423 -3.2219423 7.8387811 -1.7344094 1.323931 23.926822 -3.2219423 0 466900 -3.2221558 -3.2221558 1.2889104 1.5663908 8.2057165 -5.9053762 -3.2221558 0 467000 -3.2221698 -3.2221698 0.14401051 0.33670921 0.072797085 0.022525238 -3.2221698 0 467100 -3.2221704 -3.2221704 0.029352021 -0.00081012717 0.11373967 -0.024873479 -3.2221704 0 467200 -3.2221706 -3.2221706 0.10244922 0.1142245 0.15437804 0.038745108 -3.2221706 0 467300 -3.2221708 -3.2221708 0.014079753 -0.017496092 0.032740061 0.02699529 -3.2221708 0 467400 -3.2221708 -3.2221708 -0.0027043293 0.012545313 -0.018750176 -0.0019081248 -3.2221708 0 467500 -3.2221708 -3.2221708 -0.00084352255 0.00043623056 -0.00076485575 -0.0022019425 -3.2221708 0 467600 -3.2221708 -3.2221708 -0.0030841103 -0.0015795538 -0.0043884231 -0.003284354 -3.2221708 0 467700 -3.2221708 -3.2221708 -0.00082994996 0.0003079894 -0.00093883984 -0.0018589994 -3.2221708 0 467800 -3.2221708 -3.2221708 3.0749208e-05 5.6142728e-06 0.00020732399 -0.00012069063 -3.2221708 0 467900 -3.2221708 -3.2221708 3.90268e-06 1.236751e-06 7.8772636e-06 2.5940253e-06 -3.2221708 0 468000 -3.2221708 -3.2221708 9.7842574e-06 1.496537e-05 1.6149766e-05 -1.7623639e-06 -3.2221708 0 468100 -3.2221708 -3.2221708 -1.4048321e-07 -1.3711326e-07 -1.3169255e-07 -1.5264382e-07 -3.2221708 0 468200 -3.2221708 -3.2221708 1.3733744e-09 1.0854806e-09 1.0365867e-09 1.9980561e-09 -3.2221708 0 468291 -3.2221708 -3.2221708 -1.932301e-10 -4.4044235e-10 -5.2025612e-10 3.8100817e-10 -3.2221708 0 Loop time of 15.4084 on 1 procs for 1419 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22194228758 -3.22217077228 -3.22217077228 Force two-norm initial, final = 0.0358289 1.15478e-12 Force max component initial, final = 0.0344984 7.50427e-13 Final line search alpha, max atom move = 1 7.50427e-13 Iterations, force evaluations = 1419 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.883 | 13.883 | 13.883 | 0.0 | 90.10 Neigh | 0.0046513 | 0.0046513 | 0.0046513 | 0.0 | 0.03 Comm | 0.43149 | 0.43149 | 0.43149 | 0.0 | 2.80 Output | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.00 Modify | 0.052057 | 0.052057 | 0.052057 | 0.0 | 0.34 Other | | 1.037 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 468291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468291 -3.221175 -3.221175 3.2330479 0.71792065 -0.83455256 9.8157755 -3.221175 0 468300 -3.2212058 -3.2212058 -0.96984218 -4.6351192 3.7106619 -1.9850692 -3.2212058 0 468400 -3.2212157 -3.2212157 0.0031241897 -0.15212527 0.089630452 0.071867389 -3.2212157 0 468500 -3.2212158 -3.2212158 -0.016772896 0.029355953 -0.0041904522 -0.075484189 -3.2212158 0 468600 -3.2212158 -3.2212158 -0.0026239096 0.001299132 -0.0053551419 -0.0038157189 -3.2212158 0 468700 -3.2212158 -3.2212158 0.0019263448 0.0013472669 0.0045742573 -0.00014248987 -3.2212158 0 468800 -3.2212158 -3.2212158 -8.3277653e-05 -2.7401609e-05 -8.7246869e-05 -0.00013518448 -3.2212158 0 468900 -3.2212158 -3.2212158 -2.6461325e-06 -9.8315198e-06 -1.9575167e-06 3.8506391e-06 -3.2212158 0 468905 -3.2212158 -3.2212158 1.380766e-05 9.803237e-06 3.2609331e-05 -9.8958676e-07 -3.2212158 0 Loop time of 6.6989 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22117504439 -3.22121582362 -3.22121582362 Force two-norm initial, final = 0.0147232 4.94221e-08 Force max component initial, final = 0.0141594 4.70504e-08 Final line search alpha, max atom move = 1 4.70504e-08 Iterations, force evaluations = 614 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0394 | 6.0394 | 6.0394 | 0.0 | 90.16 Neigh | 0.0031047 | 0.0031047 | 0.0031047 | 0.0 | 0.05 Comm | 0.17877 | 0.17877 | 0.17877 | 0.0 | 2.67 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0014193 | 0.0014193 | 0.0014193 | 0.0 | 0.02 Other | | 0.4759 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468905 -3.2188691 -3.2188691 7.6440345 -1.6235158 1.0637195 23.4919 -3.2188691 0 469000 -3.2190873 -3.2190873 0.0016298544 0.20933569 -0.09165378 -0.11279235 -3.2190873 0 469100 -3.2190874 -3.2190874 0.0079757201 0.014115385 0.0092122032 0.00059957206 -3.2190874 0 469200 -3.2190874 -3.2190874 5.5771381e-06 0.00065554448 -0.00051594166 -0.00012287141 -3.2190874 0 469235 -3.2190874 -3.2190874 -1.7689341e-05 1.9036849e-06 5.5496272e-05 -0.00011046798 -3.2190874 0 Loop time of 3.64712 on 1 procs for 330 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 = -3.21886906446 -3.21908741524 -3.21908741524 Force two-norm initial, final = 0.0351331 1.88265e-07 Force max component initial, final = 0.0338946 1.59382e-07 Final line search alpha, max atom move = 1 1.59382e-07 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1964 | 3.1964 | 3.1964 | 0.0 | 87.64 Neigh | 0.055797 | 0.055797 | 0.055797 | 0.0 | 1.53 Comm | 0.14807 | 0.14807 | 0.14807 | 0.0 | 4.06 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.02 Other | | 0.246 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 469235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469235 -3.2170617 -3.2170617 6.756422 -1.5954358 0.97612347 20.888578 -3.2170617 0 469300 -3.2172325 -3.2172325 0.11636381 -0.07829598 -0.053684766 0.48107218 -3.2172325 0 469400 -3.2172356 -3.2172356 0.12240174 0.053865207 0.047684792 0.26565522 -3.2172356 0 469500 -3.2172357 -3.2172357 0.091362092 0.086348662 0.090119584 0.097618031 -3.2172357 0 469600 -3.2172357 -3.2172357 0.0037391444 0.01609412 -0.0094659352 0.0045892489 -3.2172357 0 469700 -3.2172357 -3.2172357 -0.014186648 -0.011915042 -0.011473571 -0.01917133 -3.2172357 0 469800 -3.2172357 -3.2172357 0.00011358322 8.1285152e-05 0.00027680057 -1.7336047e-05 -3.2172357 0 469806 -3.2172357 -3.2172357 0.00010745891 0.00029749328 -7.124776e-05 9.6131213e-05 -3.2172357 0 Loop time of 6.2724 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 = -3.21706174768 -3.21723572131 -3.21723572131 Force two-norm initial, final = 0.0312478 5.23325e-07 Force max component initial, final = 0.0301533 4.29661e-07 Final line search alpha, max atom move = 1 4.29661e-07 Iterations, force evaluations = 571 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5353 | 5.5353 | 5.5353 | 0.0 | 88.25 Neigh | 0.0062118 | 0.0062118 | 0.0062118 | 0.0 | 0.10 Comm | 0.21382 | 0.21382 | 0.21382 | 0.0 | 3.41 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.02 Other | | 0.5155 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 469806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469806 -3.2155601 -3.2155601 5.7269329 -1.4336774 0.843165 17.771311 -3.2155601 0 469900 -3.2156847 -3.2156847 -0.53887937 -0.35726646 -0.7872398 -0.47213185 -3.2156847 0 470000 -3.2156871 -3.2156871 0.031982984 0.10974776 -0.017898055 0.0040992499 -3.2156871 0 470100 -3.2156874 -3.2156874 0.031745737 -0.074330418 0.0036668691 0.16590076 -3.2156874 0 470200 -3.2156875 -3.2156875 -0.0053016798 0.01499277 -0.027797758 -0.0031000518 -3.2156875 0 470300 -3.2156875 -3.2156875 0.008589713 0.0018598576 0.0046450827 0.019264199 -3.2156875 0 470400 -3.2156875 -3.2156875 3.6226541e-05 0.0001100972 7.824767e-05 -7.9665245e-05 -3.2156875 0 470500 -3.2156875 -3.2156875 -9.6553276e-05 -5.8571498e-05 -5.3579234e-05 -0.00017750909 -3.2156875 0 470518 -3.2156875 -3.2156875 -2.9541524e-08 -6.2204702e-08 4.0760586e-08 -6.7180457e-08 -3.2156875 0 Loop time of 7.7264 on 1 procs for 712 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21556006712 -3.21568749508 -3.21568749508 Force two-norm initial, final = 0.0265868 7.97178e-09 Force max component initial, final = 0.0256651 1.82184e-09 Final line search alpha, max atom move = 0.5 9.10922e-10 Iterations, force evaluations = 712 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.098 | 7.098 | 7.098 | 0.0 | 91.87 Neigh | 0.004684 | 0.004684 | 0.004684 | 0.0 | 0.06 Comm | 0.16759 | 0.16759 | 0.16759 | 0.0 | 2.17 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.02 Other | | 0.4542 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470518 -3.2143591 -3.2143591 4.6427246 -1.2057541 0.68796734 14.44596 -3.2143591 0 470600 -3.2144374 -3.2144374 -0.40088387 -0.34537514 -0.79360994 -0.063666521 -3.2144374 0 470700 -3.2144426 -3.2144426 -0.20839753 -0.23612279 -0.16123203 -0.22783776 -3.2144426 0 470800 -3.2144439 -3.2144439 -0.14073843 -0.15985732 -0.26549585 0.0031378655 -3.2144439 0 470900 -3.2144446 -3.2144446 0.028603848 -0.037538054 -0.0273288 0.1506784 -3.2144446 0 471000 -3.2144446 -3.2144446 -1.3729208e-05 0.001394751 0.0014206857 -0.0028566243 -3.2144446 0 471100 -3.2144446 -3.2144446 1.2166661e-06 -8.2146371e-06 -1.4872223e-05 2.6736858e-05 -3.2144446 0 471200 -3.2144446 -3.2144446 -1.4276934e-07 1.1110184e-06 2.0913625e-07 -1.7484627e-06 -3.2144446 0 471230 -3.2144446 -3.2144446 2.2543045e-07 -3.790495e-08 3.7895843e-07 3.3523788e-07 -3.2144446 0 Loop time of 7.83598 on 1 procs for 712 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 = -3.21435910143 -3.21444456824 -3.21444456824 Force two-norm initial, final = 0.0216124 9.11146e-10 Force max component initial, final = 0.020871 5.47671e-10 Final line search alpha, max atom move = 0.5 2.73836e-10 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0081 | 7.0081 | 7.0081 | 0.0 | 89.44 Neigh | 0.0047674 | 0.0047674 | 0.0047674 | 0.0 | 0.06 Comm | 0.13613 | 0.13613 | 0.13613 | 0.0 | 1.74 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0017211 | 0.0017211 | 0.0017211 | 0.0 | 0.02 Other | | 0.685 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471230 -3.2134458 -3.2134458 3.5567567 -0.94367749 0.52035222 11.093595 -3.2134458 0 471300 -3.2134958 -3.2134958 -0.18392737 -0.36065842 -0.27624188 0.085118182 -3.2134958 0 471400 -3.213497 -3.213497 -0.054393525 -0.01924237 -0.063037969 -0.080900237 -3.213497 0 471500 -3.213497 -3.213497 -0.00070061887 0.00049502022 -0.00031235782 -0.002284519 -3.213497 0 471600 -3.213497 -3.213497 2.0845144e-05 5.3403948e-05 -9.0850322e-06 1.8216516e-05 -3.213497 0 471700 -3.213497 -3.213497 2.80103e-06 1.5893734e-06 -3.492623e-07 7.1629789e-06 -3.213497 0 471800 -3.213497 -3.213497 -8.1156432e-07 -6.181728e-07 -1.2730291e-06 -5.4349103e-07 -3.213497 0 471900 -3.213497 -3.213497 -2.8604746e-09 -1.4785163e-08 7.1681056e-09 -9.6436676e-10 -3.213497 0 471937 -3.213497 -3.213497 -5.7183905e-10 -5.6412873e-10 -6.4276098e-10 -5.0862743e-10 -3.213497 0 Loop time of 7.73375 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 = -3.21344579863 -3.21349704736 -3.21349704736 Force two-norm initial, final = 0.0165961 2.30831e-12 Force max component initial, final = 0.016033 9.29173e-13 Final line search alpha, max atom move = 0.5 4.64587e-13 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9797 | 6.9797 | 6.9797 | 0.0 | 90.25 Neigh | 0.035728 | 0.035728 | 0.035728 | 0.0 | 0.46 Comm | 0.090462 | 0.090462 | 0.090462 | 0.0 | 1.17 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0017426 | 0.0017426 | 0.0017426 | 0.0 | 0.02 Other | | 0.6258 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471937 -3.2128063 -3.2128063 2.5050921 -0.66056275 0.36916436 7.8066747 -3.2128063 0 472000 -3.2128315 -3.2128315 -0.030370548 -0.33760823 0.0761954 0.17030119 -3.2128315 0 472100 -3.2128321 -3.2128321 -0.0045492983 -0.033789784 0.0090115137 0.011130375 -3.2128321 0 472200 -3.2128321 -3.2128321 -0.0029097183 -0.0066756935 -0.0016240251 -0.00042943634 -3.2128321 0 472300 -3.2128321 -3.2128321 2.1589821e-05 0.00018003417 -3.430473e-05 -8.0959981e-05 -3.2128321 0 472400 -3.2128321 -3.2128321 -3.3697269e-07 4.9600772e-07 2.1421316e-06 -3.6490574e-06 -3.2128321 0 472500 -3.2128321 -3.2128321 -7.2536088e-07 -3.9860144e-07 -3.6951521e-07 -1.407966e-06 -3.2128321 0 472600 -3.2128321 -3.2128321 -2.5383897e-09 -6.7250138e-09 7.9341951e-09 -8.8243504e-09 -3.2128321 0 472658 -3.2128321 -3.2128321 -1.158678e-09 -1.0036929e-09 1.2867057e-09 -3.7590468e-09 -3.2128321 0 Loop time of 7.86926 on 1 procs for 721 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21280629318 -3.21283212136 -3.21283212136 Force two-norm initial, final = 0.0116774 5.93396e-12 Force max component initial, final = 0.0112856 5.43424e-12 Final line search alpha, max atom move = 1 5.43424e-12 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1089 | 7.1089 | 7.1089 | 0.0 | 90.34 Neigh | 0.0031822 | 0.0031822 | 0.0031822 | 0.0 | 0.04 Comm | 0.23756 | 0.23756 | 0.23756 | 0.0 | 3.02 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.017987 | 0.017987 | 0.017987 | 0.0 | 0.23 Other | | 0.5013 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472658 -3.2124289 -3.2124289 1.4876039 -0.39269976 0.21877625 4.6367354 -3.2124289 0 472700 -3.2124379 -3.2124379 0.051227236 0.028475472 0.10033862 0.024867612 -3.2124379 0 472800 -3.2124381 -3.2124381 0.073271442 -0.0043358023 0.083723205 0.14042692 -3.2124381 0 472900 -3.2124382 -3.2124382 0.027237693 0.022648876 0.01226154 0.046802664 -3.2124382 0 473000 -3.2124382 -3.2124382 0.0023189739 -0.0035422254 0.0018958245 0.0086033225 -3.2124382 0 473100 -3.2124382 -3.2124382 -0.00083569239 -3.7130742e-06 -0.0024153745 -8.7989609e-05 -3.2124382 0 473172 -3.2124382 -3.2124382 2.7161082e-05 3.4004413e-05 4.7401762e-05 7.707103e-08 -3.2124382 0 Loop time of 5.5703 on 1 procs for 514 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21242894553 -3.21243816024 -3.21243816024 Force two-norm initial, final = 0.00693353 8.62953e-08 Force max component initial, final = 0.00670429 6.85459e-08 Final line search alpha, max atom move = 1 6.85459e-08 Iterations, force evaluations = 514 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1018 | 5.1018 | 5.1018 | 0.0 | 91.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12437 | 0.12437 | 0.12437 | 0.0 | 2.23 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.02 Other | | 0.3427 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473172 -3.2123065 -3.2123065 0.48449377 -0.12844383 0.066646284 1.5152789 -3.2123065 0 473200 -3.2123074 -3.2123074 0.012115011 -0.028235271 0.017898662 0.046681644 -3.2123074 0 473300 -3.2123075 -3.2123075 0.0013075294 0.00068121821 0.0024798392 0.00076153077 -3.2123075 0 473400 -3.2123075 -3.2123075 -6.9249579e-06 0.00025750393 2.7406906e-05 -0.00030568571 -3.2123075 0 473487 -3.2123075 -3.2123075 3.8310511e-06 1.256111e-05 7.40909e-06 -8.4770472e-06 -3.2123075 0 Loop time of 3.44414 on 1 procs for 315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21230645644 -3.21230746653 -3.21230746653 Force two-norm initial, final = 0.00226624 2.67168e-08 Force max component initial, final = 0.00219121 1.8165e-08 Final line search alpha, max atom move = 1 1.8165e-08 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1149 | 3.1149 | 3.1149 | 0.0 | 90.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069204 | 0.069204 | 0.069204 | 0.0 | 2.01 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.02 Other | | 0.2592 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473487 -3.2124366 -3.2124366 -0.48055224 0.12579227 -0.067847358 -1.4996016 -3.2124366 0 473500 -3.2124373 -3.2124373 0.4006317 0.21765498 0.66171023 0.32252989 -3.2124373 0 473600 -3.2124375 -3.2124375 -0.10635376 -0.10650275 -0.097723575 -0.11483497 -3.2124375 0 473700 -3.2124376 -3.2124376 0.0023402374 0.0032721845 0.00093881247 0.0028097153 -3.2124376 0 473800 -3.2124376 -3.2124376 -0.00027267689 -0.00039752908 -0.00011195636 -0.00030854521 -3.2124376 0 473840 -3.2124376 -3.2124376 -6.9744486e-07 -2.5020469e-05 2.9467364e-05 -6.5392297e-06 -3.2124376 0 Loop time of 3.84616 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 = -3.21243655859 -3.21243755554 -3.21243755554 Force two-norm initial, final = 0.00224179 6.16709e-08 Force max component initial, final = 0.00216862 4.26121e-08 Final line search alpha, max atom move = 0.5 2.13061e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5461 | 3.5461 | 3.5461 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083245 | 0.083245 | 0.083245 | 0.0 | 2.16 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.02 Other | | 0.2159 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473840 -3.2128221 -3.2128221 -1.4226495 0.37572877 -0.20999586 -4.4336813 -3.2128221 0 473900 -3.212831 -3.212831 0.10463558 -0.011254213 0.16855827 0.1566027 -3.212831 0 474000 -3.212831 -3.212831 -0.0094543846 0.0014855917 -0.047978905 0.018130159 -3.212831 0 474100 -3.212831 -3.212831 -0.0082035778 -0.012368893 -0.00092593287 -0.011315907 -3.212831 0 474200 -3.212831 -3.212831 -0.0021392748 -0.0047247881 -0.0023800488 0.00068701261 -3.212831 0 474300 -3.212831 -3.212831 0.00097304599 0.00016937097 0.00025632222 0.0024934448 -3.212831 0 474400 -3.212831 -3.212831 0.00020576737 0.00023357424 0.00089266348 -0.00050893561 -3.212831 0 474439 -3.212831 -3.212831 9.5138942e-05 0.00012894385 0.00010363147 5.2841506e-05 -3.212831 0 Loop time of 6.53332 on 1 procs for 599 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21282213018 -3.21283104793 -3.21283104793 Force two-norm initial, final = 0.006631 2.80152e-07 Force max component initial, final = 0.00641144 1.8644e-07 Final line search alpha, max atom move = 1 1.8644e-07 Iterations, force evaluations = 599 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9988 | 5.9988 | 5.9988 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096217 | 0.096217 | 0.096217 | 0.0 | 1.47 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0013592 | 0.0013592 | 0.0013592 | 0.0 | 0.02 Other | | 0.4367 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474439 -3.2134707 -3.2134707 -2.3466878 0.612043 -0.34193384 -7.3101726 -3.2134707 0 474500 -3.2134946 -3.2134946 -0.016429194 0.23186553 -0.39396336 0.11281024 -3.2134946 0 474600 -3.2134953 -3.2134953 0.0021430448 -0.010576173 0.013591947 0.00341336 -3.2134953 0 474700 -3.2134953 -3.2134953 -0.0033686248 0.00068992424 -0.0039372078 -0.0068585907 -3.2134953 0 474800 -3.2134953 -3.2134953 -0.00042459092 -0.00061108805 -0.0013964712 0.00073378652 -3.2134953 0 474883 -3.2134953 -3.2134953 -0.00018726244 -0.00013361412 -0.00014365959 -0.0002845136 -3.2134953 0 Loop time of 4.83841 on 1 procs for 444 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 = -3.21347066813 -3.21349534114 -3.21349534114 Force two-norm initial, final = 0.010933 5.00646e-07 Force max component initial, final = 0.0105698 4.11378e-07 Final line search alpha, max atom move = 1 4.11378e-07 Iterations, force evaluations = 444 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4155 | 4.4155 | 4.4155 | 0.0 | 91.26 Neigh | 0.0016072 | 0.0016072 | 0.0016072 | 0.0 | 0.03 Comm | 0.10456 | 0.10456 | 0.10456 | 0.0 | 2.16 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.02 Other | | 0.3155 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474883 -3.2143941 -3.2143941 -3.2754033 0.80741568 -0.47604116 -10.157584 -3.2143941 0 474900 -3.2144353 -3.2144353 -0.20611582 -0.48849467 0.46034287 -0.59019565 -3.2144353 0 475000 -3.2144419 -3.2144419 -0.090219194 -0.083650398 -0.18431528 -0.0026919083 -3.2144419 0 475100 -3.2144422 -3.2144422 0.066809876 0.096323152 0.12289683 -0.018790355 -3.2144422 0 475200 -3.2144424 -3.2144424 -0.049446626 -0.096041161 -0.033206 -0.019092717 -3.2144424 0 475300 -3.2144424 -3.2144424 -0.0018444103 -0.0020543496 -0.0069549521 0.0034760708 -3.2144424 0 475400 -3.2144424 -3.2144424 -5.9389684e-06 1.6490369e-05 -3.8852715e-05 4.5454411e-06 -3.2144424 0 475474 -3.2144424 -3.2144424 8.2569287e-07 1.8293613e-06 -1.2675068e-06 1.9152242e-06 -3.2144424 0 Loop time of 6.49417 on 1 procs for 591 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 = -3.21439410074 -3.21444239518 -3.21444239518 Force two-norm initial, final = 0.0151868 5.192e-09 Force max component initial, final = 0.0146841 2.76869e-09 Final line search alpha, max atom move = 0.5 1.38434e-09 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7874 | 5.7874 | 5.7874 | 0.0 | 89.12 Neigh | 0.017884 | 0.017884 | 0.017884 | 0.0 | 0.28 Comm | 0.2104 | 0.2104 | 0.2104 | 0.0 | 3.24 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.02 Other | | 0.477 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475474 -3.2156055 -3.2156055 -4.1736657 1.0021407 -0.61202188 -12.911116 -3.2156055 0 475500 -3.2156779 -3.2156779 0.16554013 3.7558339 -1.4911554 -1.7680581 -3.2156779 0 475600 -3.2156847 -3.2156847 -0.14293673 -0.51046157 -0.14909803 0.23074943 -3.2156847 0 475700 -3.2156847 -3.2156847 0.036669784 -0.0015794756 0.054783307 0.056805521 -3.2156847 0 475800 -3.2156847 -3.2156847 0.0075937326 0.0094863639 0.0082558509 0.0050389829 -3.2156847 0 475900 -3.2156847 -3.2156847 0.00016330729 0.00061070616 0.00060159132 -0.00072237562 -3.2156847 0 476000 -3.2156847 -3.2156847 8.5811333e-05 3.4084021e-05 2.6915123e-05 0.00019643486 -3.2156847 0 476075 -3.2156847 -3.2156847 2.3811379e-05 6.6782534e-06 8.829062e-06 5.5926821e-05 -3.2156847 0 Loop time of 6.53004 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21560549952 -3.21568474552 -3.21568474552 Force two-norm initial, final = 0.0193043 8.28475e-08 Force max component initial, final = 0.0186598 8.08277e-08 Final line search alpha, max atom move = 1 8.08277e-08 Iterations, force evaluations = 601 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8595 | 5.8595 | 5.8595 | 0.0 | 89.73 Neigh | 0.0015771 | 0.0015771 | 0.0015771 | 0.0 | 0.02 Comm | 0.17778 | 0.17778 | 0.17778 | 0.0 | 2.72 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.02 Other | | 0.4895 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476075 -3.2171157 -3.2171157 -5.0448425 1.1443125 -0.73328765 -15.545552 -3.2171157 0 476100 -3.2172203 -3.2172203 -0.11096123 0.53284376 -0.99376585 0.12803839 -3.2172203 0 476200 -3.2172322 -3.2172322 0.0039232102 0.0051456992 0.02923918 -0.022615248 -3.2172322 0 476300 -3.2172322 -3.2172322 0.028979542 0.015643263 0.01953522 0.051760143 -3.2172322 0 476400 -3.2172322 -3.2172322 -0.0012931494 -0.0014144227 -0.0022311633 -0.00023386237 -3.2172322 0 476500 -3.2172322 -3.2172322 0.00015073024 0.00011263045 0.00021500442 0.00012455587 -3.2172322 0 476506 -3.2172322 -3.2172322 9.1573238e-05 0.00031579701 -0.00022008746 0.00017901016 -3.2172322 0 Loop time of 4.73687 on 1 procs for 431 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 = -3.21711569547 -3.21723222795 -3.21723222795 Force two-norm initial, final = 0.0232401 6.39501e-07 Force max component initial, final = 0.0224597 4.56052e-07 Final line search alpha, max atom move = 1 4.56052e-07 Iterations, force evaluations = 431 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2623 | 4.2623 | 4.2623 | 0.0 | 89.98 Neigh | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 0.03 Comm | 0.13673 | 0.13673 | 0.13673 | 0.0 | 2.89 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.017264 | 0.017264 | 0.017264 | 0.0 | 0.36 Other | | 0.3188 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476506 -3.2189261 -3.2189261 -5.8416275 1.2467752 -0.83271187 -17.938946 -3.2189261 0 476600 -3.2190779 -3.2190779 -0.18892909 -0.47273174 0.47567941 -0.56973492 -3.2190779 0 476700 -3.2190828 -3.2190828 -0.0057847312 -0.23620483 0.22667147 -0.007820835 -3.2190828 0 476800 -3.219083 -3.219083 -0.057422018 -0.15385358 -0.054296853 0.035884382 -3.219083 0 476900 -3.2190831 -3.2190831 -0.0023123239 0.0061817562 -0.012388258 -0.0007304703 -3.2190831 0 477000 -3.2190831 -3.2190831 0.0090330089 0.0027802988 0.018226832 0.006091896 -3.2190831 0 477100 -3.2190831 -3.2190831 -0.00095929743 -0.00063861616 -0.0013610885 -0.00087818762 -3.2190831 0 477200 -3.2190831 -3.2190831 7.6099281e-05 8.2126717e-05 6.7905276e-05 7.8265851e-05 -3.2190831 0 477212 -3.2190831 -3.2190831 1.7604434e-08 9.4308209e-07 -1.1521848e-07 -7.750503e-07 -3.2190831 0 Loop time of 7.8616 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21892606845 -3.21908310536 -3.21908310536 Force two-norm initial, final = 0.0268155 4.15065e-08 Force max component initial, final = 0.0259072 1.03361e-08 Final line search alpha, max atom move = 0.5 5.16803e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1709 | 7.1709 | 7.1709 | 0.0 | 91.21 Neigh | 0.019454 | 0.019454 | 0.019454 | 0.0 | 0.25 Comm | 0.20091 | 0.20091 | 0.20091 | 0.0 | 2.56 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 0.02 Other | | 0.4682 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 477212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477212 -3.2210152 -3.2210152 -6.5070715 1.2560421 -0.88862285 -19.888634 -3.2210152 0 477300 -3.2212025 -3.2212025 -0.68725014 -0.49740698 -1.0826145 -0.48172899 -3.2212025 0 477400 -3.2212096 -3.2212096 -0.39829562 -0.64464396 -0.45516742 -0.095075492 -3.2212096 0 477500 -3.2212102 -3.2212102 -0.14171441 -0.12871815 -0.28431802 -0.012107061 -3.2212102 0 477600 -3.2212104 -3.2212104 -0.0063554505 0.0039856631 0.0032080771 -0.026260092 -3.2212104 0 477700 -3.2212104 -3.2212104 0.0094011695 0.015704752 0.013645661 -0.0011469045 -3.2212104 0 477800 -3.2212104 -3.2212104 2.4850281e-05 1.9166202e-05 1.6052507e-05 3.9332135e-05 -3.2212104 0 477900 -3.2212104 -3.2212104 3.19234e-06 -2.202975e-06 -5.680563e-06 1.7460558e-05 -3.2212104 0 477927 -3.2212104 -3.2212104 -5.7052548e-07 6.9981675e-08 -9.4529852e-07 -8.362596e-07 -3.2212104 0 Loop time of 7.94352 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22101516721 -3.22121040409 -3.22121040409 Force two-norm initial, final = 0.0297241 2.6997e-09 Force max component initial, final = 0.0287099 1.36398e-09 Final line search alpha, max atom move = 0.5 6.81991e-10 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2753 | 7.2753 | 7.2753 | 0.0 | 91.59 Neigh | 0.037304 | 0.037304 | 0.037304 | 0.0 | 0.47 Comm | 0.11988 | 0.11988 | 0.11988 | 0.0 | 1.51 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0017922 | 0.0017922 | 0.0017922 | 0.0 | 0.02 Other | | 0.509 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 477927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477927 -3.2233203 -3.2233203 -6.9310774 1.1393144 -0.86688892 -21.065658 -3.2233203 0 478000 -3.2235375 -3.2235375 -1.0008185 -0.93922203 -0.93156051 -1.1316731 -3.2235375 0 478100 -3.2235408 -3.2235408 0.0067109062 0.029124269 0.054342955 -0.063334505 -3.2235408 0 478200 -3.2235409 -3.2235409 -0.006649743 -0.018148541 0.0048067867 -0.0066074748 -3.2235409 0 478300 -3.2235409 -3.2235409 0.0034037201 0.0043246054 0.004505059 0.0013814959 -3.2235409 0 478400 -3.2235409 -3.2235409 -0.00041639069 -0.001097291 -0.0012045082 0.0010526272 -3.2235409 0 478500 -3.2235409 -3.2235409 -0.00010941254 7.6211025e-05 9.3790809e-05 -0.00049823946 -3.2235409 0 478600 -3.2235409 -3.2235409 0.00020817793 0.00014177331 0.00013675157 0.00034600891 -3.2235409 0 478610 -3.2235409 -3.2235409 -0.00029252408 -0.00012026681 -0.00011856726 -0.00063873816 -3.2235409 0 Loop time of 7.56414 on 1 procs for 683 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22332033229 -3.22354086401 -3.22354086401 Force two-norm initial, final = 0.0314738 9.57543e-07 Force max component initial, final = 0.030394 9.21626e-07 Final line search alpha, max atom move = 1 9.21626e-07 Iterations, force evaluations = 683 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8249 | 6.8249 | 6.8249 | 0.0 | 90.23 Neigh | 0.021793 | 0.021793 | 0.021793 | 0.0 | 0.29 Comm | 0.18303 | 0.18303 | 0.18303 | 0.0 | 2.42 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0016575 | 0.0016575 | 0.0016575 | 0.0 | 0.02 Other | | 0.5325 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 478610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478610 -3.2257098 -3.2257098 -6.9429043 0.84785982 -0.71428185 -20.962291 -3.2257098 0 478700 -3.2259204 -3.2259204 0.82085309 0.403728 -0.082740066 2.1415713 -3.2259204 0 478800 -3.2259284 -3.2259284 0.039592694 0.43204064 -0.52982328 0.21656072 -3.2259284 0 478900 -3.225929 -3.225929 -0.049614534 0.0042759392 -0.070846502 -0.08227304 -3.225929 0 479000 -3.2259291 -3.2259291 0.027912236 0.022279723 0.082446312 -0.020989328 -3.2259291 0 479100 -3.2259291 -3.2259291 0.00034994483 0.0006296841 0.00033228994 8.7860449e-05 -3.2259291 0 479105 -3.2259291 -3.2259291 6.2762111e-05 -1.880841e-05 0.00017266592 3.4428826e-05 -3.2259291 0 Loop time of 5.50588 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22570979319 -3.22592914208 -3.22592914208 Force two-norm initial, final = 0.0313075 3.31897e-07 Force max component initial, final = 0.0302297 2.48897e-07 Final line search alpha, max atom move = 0.5 1.24449e-07 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9724 | 4.9724 | 4.9724 | 0.0 | 90.31 Neigh | 0.055114 | 0.055114 | 0.055114 | 0.0 | 1.00 Comm | 0.18946 | 0.18946 | 0.18946 | 0.0 | 3.44 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.02 Other | | 0.2875 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 479105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479105 -3.2279593 -3.2279593 -6.3555892 0.33612943 -0.37243829 -19.030459 -3.2279593 0 479200 -3.2281369 -3.2281369 0.67731544 0.55618293 0.22039264 1.2553708 -3.2281369 0 479300 -3.2281391 -3.2281391 0.016074775 0.024395356 -0.13080272 0.15463169 -3.2281391 0 479400 -3.2281393 -3.2281393 -0.026198505 -0.085358255 -0.010866079 0.01762882 -3.2281393 0 479500 -3.2281393 -3.2281393 0.015459086 0.016628205 0.036930597 -0.0071815442 -3.2281393 0 479600 -3.2281393 -3.2281393 0.01840838 0.034718355 0.031226512 -0.010719727 -3.2281393 0 479700 -3.2281393 -3.2281393 0.0068761953 0.016971991 0.0066023281 -0.0029457329 -3.2281393 0 479800 -3.2281393 -3.2281393 0.0044522551 0.013301519 0.0027377856 -0.0026825388 -3.2281393 0 479900 -3.2281393 -3.2281393 0.0020115773 0.0011394833 0.0044793734 0.00041587524 -3.2281393 0 480000 -3.2281393 -3.2281393 1.6364773e-05 -6.7441296e-07 1.6109776e-05 3.3658956e-05 -3.2281393 0 480100 -3.2281393 -3.2281393 2.4899407e-08 3.6656806e-08 1.9005623e-08 1.9035792e-08 -3.2281393 0 480161 -3.2281393 -3.2281393 1.1524242e-09 -3.5941003e-08 1.5449354e-08 2.3948921e-08 -3.2281393 0 Loop time of 11.6922 on 1 procs for 1056 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 = -3.22795928751 -3.22813932229 -3.22813932229 Force two-norm initial, final = 0.0284079 7.43818e-11 Force max component initial, final = 0.0274306 5.17775e-11 Final line search alpha, max atom move = 0.5 2.58887e-11 Iterations, force evaluations = 1056 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.489 | 10.489 | 10.489 | 0.0 | 89.71 Neigh | 0.05445 | 0.05445 | 0.05445 | 0.0 | 0.47 Comm | 0.3573 | 0.3573 | 0.3573 | 0.0 | 3.06 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.018811 | 0.018811 | 0.018811 | 0.0 | 0.16 Other | | 0.7721 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 480161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480161 -3.2297559 -3.2297559 -4.9822965 -0.40830002 0.20322408 -14.741814 -3.2297559 0 480200 -3.2298576 -3.2298576 0.87859431 1.1545136 -0.5692137 2.050483 -3.2298576 0 480300 -3.2298621 -3.2298621 0.038729449 -0.019243145 0.099974586 0.035456906 -3.2298621 0 480400 -3.2298623 -3.2298623 0.051746393 0.17471451 0.014972102 -0.034447435 -3.2298623 0 480500 -3.2298624 -3.2298624 0.0051450226 1.9876464e-05 -0.00080295234 0.016218144 -3.2298624 0 480600 -3.2298624 -3.2298624 0.00012215866 0.00039666016 0.00080051099 -0.00083069516 -3.2298624 0 480700 -3.2298624 -3.2298624 0.00089859463 0.00068617727 9.25983e-05 0.0019170083 -3.2298624 0 480800 -3.2298624 -3.2298624 6.7316218e-05 9.4869504e-05 5.4843391e-05 5.2235758e-05 -3.2298624 0 480867 -3.2298624 -3.2298624 -8.8680571e-10 5.073647e-08 3.7157636e-07 -4.2497325e-07 -3.2298624 0 Loop time of 7.84244 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 = -3.22975594255 -3.2298623562 -3.2298623562 Force two-norm initial, final = 0.0220195 4.19416e-09 Force max component initial, final = 0.0212401 8.64916e-10 Final line search alpha, max atom move = 0.5 4.32458e-10 Iterations, force evaluations = 706 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0375 | 7.0375 | 7.0375 | 0.0 | 89.74 Neigh | 0.017884 | 0.017884 | 0.017884 | 0.0 | 0.23 Comm | 0.13512 | 0.13512 | 0.13512 | 0.0 | 1.72 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.001616 | 0.001616 | 0.001616 | 0.0 | 0.02 Other | | 0.65 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480867 -3.2307684 -3.2307684 -2.7905508 -1.2996736 0.99508716 -8.0670659 -3.2307684 0 480900 -3.2307975 -3.2307975 0.17714846 0.186647 0.51330599 -0.16850761 -3.2307975 0 481000 -3.2307989 -3.2307989 -0.35013029 -0.26758615 -0.33711274 -0.44569196 -3.2307989 0 481100 -3.2307992 -3.2307992 0.087160667 0.068593446 0.16775182 0.025136732 -3.2307992 0 481200 -3.2307994 -3.2307994 0.007104056 -0.03076401 -0.019177099 0.071253277 -3.2307994 0 481300 -3.2307994 -3.2307994 0.050392701 0.07020587 0.083131228 -0.0021589942 -3.2307994 0 481400 -3.2307994 -3.2307994 0.013926596 0.014183273 0.011725645 0.015870871 -3.2307994 0 481500 -3.2307994 -3.2307994 0.00077086894 0.00052719822 -4.800287e-05 0.0018334115 -3.2307994 0 481600 -3.2307994 -3.2307994 -9.0888937e-05 -0.00015842124 0.0001272736 -0.00024151918 -3.2307994 0 481700 -3.2307994 -3.2307994 -0.00020517095 -0.00036221087 -0.00011507918 -0.00013822279 -3.2307994 0 481730 -3.2307994 -3.2307994 -0.00015790829 -0.00013555145 -0.00019888221 -0.00013929121 -3.2307994 0 Loop time of 9.52967 on 1 procs for 863 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23076838248 -3.23079943447 -3.23079943447 Force two-norm initial, final = 0.0122789 4.03087e-07 Force max component initial, final = 0.0116195 2.86408e-07 Final line search alpha, max atom move = 1 2.86408e-07 Iterations, force evaluations = 863 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5301 | 8.5301 | 8.5301 | 0.0 | 89.51 Neigh | 0.017911 | 0.017911 | 0.017911 | 0.0 | 0.19 Comm | 0.27305 | 0.27305 | 0.27305 | 0.0 | 2.87 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.018337 | 0.018337 | 0.018337 | 0.0 | 0.19 Other | | 0.6899 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25042 ave 25042 max 25042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25042 Ave neighs/atom = 215.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481730 -3.2307951 -3.2307951 -0.076020749 -2.1939445 1.8819448 0.083937379 -3.2307951 0 481800 -3.2307953 -3.2307953 -0.0088723764 -0.0071404761 -0.0085481049 -0.010928548 -3.2307953 0 481900 -3.2307953 -3.2307953 -0.00016042687 -0.00022296027 -8.9965727e-05 -0.00016835462 -3.2307953 0 482000 -3.2307953 -3.2307953 -0.00012089142 -0.00018338374 -0.00015215252 -2.7137998e-05 -3.2307953 0 482086 -3.2307953 -3.2307953 1.7911504e-09 -1.1503178e-08 3.8566579e-09 1.3019972e-08 -3.2307953 0 Loop time of 3.93812 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 = -3.23079511457 -3.23079534557 -3.23079534557 Force two-norm initial, final = 0.00416459 4.34321e-09 Force max component initial, final = 0.00315957 1.1615e-09 Final line search alpha, max atom move = 0.5 5.80749e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5824 | 3.5824 | 3.5824 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1002 | 0.1002 | 0.1002 | 0.0 | 2.54 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.02 Other | | 0.2545 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482086 -3.2298925 -3.2298925 2.6098319 -2.8822599 2.640847 8.0709086 -3.2298925 0 482100 -3.229917 -3.229917 -2.2424151 -1.0660876 -3.0720855 -2.5890723 -3.229917 0 482200 -3.2299217 -3.2299217 0.005432828 -0.0058969552 0.00024453207 0.021950907 -3.2299217 0 482300 -3.2299217 -3.2299217 0.016811631 0.013446216 0.0085996831 0.028388994 -3.2299217 0 482400 -3.2299217 -3.2299217 0.0029297288 0.0028407694 0.0027654324 0.0031829844 -3.2299217 0 482500 -3.2299217 -3.2299217 -0.00019021798 0.00027174788 -0.00082683138 -1.5570449e-05 -3.2299217 0 482600 -3.2299217 -3.2299217 5.1199621e-05 -1.8161324e-05 4.0031945e-05 0.00013172824 -3.2299217 0 482700 -3.2299217 -3.2299217 -8.3157944e-06 -1.1073726e-05 -4.6633474e-06 -9.2103103e-06 -3.2299217 0 482792 -3.2299217 -3.2299217 -9.9156258e-11 -8.6977889e-09 2.5163768e-09 5.8839433e-09 -3.2299217 0 Loop time of 7.85338 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 = -3.22989248117 -3.22992168157 -3.22992168157 Force two-norm initial, final = 0.0133035 1.27544e-09 Force max component initial, final = 0.0116231 3.15324e-10 Final line search alpha, max atom move = 0.5 1.57662e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1737 | 7.1737 | 7.1737 | 0.0 | 91.34 Neigh | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 0.02 Comm | 0.20441 | 0.20441 | 0.20441 | 0.0 | 2.60 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0017855 | 0.0017855 | 0.0017855 | 0.0 | 0.02 Other | | 0.4716 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482792 -3.228345 -3.228345 4.6660627 -3.2597378 3.073001 14.184925 -3.228345 0 482800 -3.2284045 -3.2284045 0.93127057 1.2177138 -0.20684512 1.7829431 -3.2284045 0 482900 -3.2284312 -3.2284312 -0.011388364 -0.035616331 0.025637254 -0.024186016 -3.2284312 0 483000 -3.2284313 -3.2284313 -0.0087678341 0.0030726527 -0.0013899824 -0.027986172 -3.2284313 0 483100 -3.2284313 -3.2284313 -0.0021307631 0.011185515 -0.0040874064 -0.013490398 -3.2284313 0 483200 -3.2284313 -3.2284313 -0.00034943128 -0.00035612145 -0.00025833436 -0.00043383802 -3.2284313 0 483300 -3.2284313 -3.2284313 4.1350144e-05 6.0177163e-05 6.274162e-06 5.7599106e-05 -3.2284313 0 483400 -3.2284313 -3.2284313 -1.5034525e-05 -1.8388017e-05 8.8148467e-07 -2.7597042e-05 -3.2284313 0 483439 -3.2284313 -3.2284313 2.0660383e-06 4.1230414e-06 1.3882977e-06 6.8677577e-07 -3.2284313 0 Loop time of 7.13146 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22834500636 -3.2284313059 -3.2284313059 Force two-norm initial, final = 0.0221427 6.72287e-09 Force max component initial, final = 0.0204311 5.94112e-09 Final line search alpha, max atom move = 1 5.94112e-09 Iterations, force evaluations = 647 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4546 | 6.4546 | 6.4546 | 0.0 | 90.51 Neigh | 0.0039239 | 0.0039239 | 0.0039239 | 0.0 | 0.06 Comm | 0.16875 | 0.16875 | 0.16875 | 0.0 | 2.37 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0016096 | 0.0016096 | 0.0016096 | 0.0 | 0.02 Other | | 0.5022 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 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 : 483439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483439 -3.2265013 -3.2265013 5.8267853 -3.3122229 3.1599501 17.632629 -3.2265013 0 483500 -3.2266297 -3.2266297 0.077795475 -0.061011051 -0.0011737324 0.29557121 -3.2266297 0 483600 -3.2266311 -3.2266311 -0.0013644663 0.011608216 -0.0041935967 -0.011508018 -3.2266311 0 483700 -3.2266311 -3.2266311 -5.0102425e-05 -0.00029163907 0.00050594663 -0.00036461484 -3.2266311 0 483800 -3.2266311 -3.2266311 -1.9448006e-05 -2.4108546e-05 -1.6234487e-05 -1.8000985e-05 -3.2266311 0 483900 -3.2266311 -3.2266311 5.5147084e-07 -8.2629426e-06 -2.5401588e-06 1.2457514e-05 -3.2266311 0 Loop time of 5.09911 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22650126515 -3.22663114947 -3.22663114947 Force two-norm initial, final = 0.0271361 2.40244e-08 Force max component initial, final = 0.0254035 1.79465e-08 Final line search alpha, max atom move = 1 1.79465e-08 Iterations, force evaluations = 461 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5414 | 4.5414 | 4.5414 | 0.0 | 89.06 Neigh | 0.0047293 | 0.0047293 | 0.0047293 | 0.0 | 0.09 Comm | 0.15894 | 0.15894 | 0.15894 | 0.0 | 3.12 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.017427 | 0.017427 | 0.017427 | 0.0 | 0.34 Other | | 0.3764 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483900 -3.2246389 -3.2246389 6.1655863 -3.0807965 2.9679456 18.60961 -3.2246389 0 484000 -3.2247812 -3.2247812 0.019987146 0.26626867 -0.20644017 0.00013294564 -3.2247812 0 484100 -3.2247813 -3.2247813 0.015224958 0.023541034 0.0077113589 0.014422481 -3.2247813 0 484200 -3.2247813 -3.2247813 0.00074290248 -0.0018486325 0.0049985681 -0.00092122817 -3.2247813 0 484300 -3.2247813 -3.2247813 -9.3449705e-05 -0.00016645238 -0.00012200976 8.1130247e-06 -3.2247813 0 484400 -3.2247813 -3.2247813 0.00011022244 4.4050547e-05 -5.8814736e-06 0.00029249826 -3.2247813 0 484500 -3.2247813 -3.2247813 3.9588563e-05 6.3686984e-05 9.863732e-05 -4.3558614e-05 -3.2247813 0 484600 -3.2247813 -3.2247813 -5.2488932e-05 -3.0730017e-05 -4.7692412e-05 -7.9044368e-05 -3.2247813 0 484611 -3.2247813 -3.2247813 4.1962067e-06 2.2331534e-05 1.581227e-05 -2.5555184e-05 -3.2247813 0 Loop time of 7.75134 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 = -3.22463893827 -3.22478133459 -3.22478133459 Force two-norm initial, final = 0.0284445 6.26083e-08 Force max component initial, final = 0.0268199 3.68279e-08 Final line search alpha, max atom move = 0.5 1.84139e-08 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.153 | 7.153 | 7.153 | 0.0 | 92.28 Neigh | 0.0047638 | 0.0047638 | 0.0047638 | 0.0 | 0.06 Comm | 0.13473 | 0.13473 | 0.13473 | 0.0 | 1.74 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.0015733 | 0.0015733 | 0.0015733 | 0.0 | 0.02 Other | | 0.4569 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484611 -3.2229306 -3.2229306 5.8494629 -2.7069243 2.6042039 17.651109 -3.2229306 0 484700 -3.2230584 -3.2230584 0.035249894 0.004286662 0.070114203 0.031348818 -3.2230584 0 484800 -3.2230585 -3.2230585 0.036236829 0.0591609 0.033092715 0.01645687 -3.2230585 0 484900 -3.2230585 -3.2230585 0.0083021354 0.013949364 0.019029473 -0.0080724309 -3.2230585 0 485000 -3.2230585 -3.2230585 -0.0032359306 0.0011192966 0.0019824068 -0.012809495 -3.2230585 0 485100 -3.2230585 -3.2230585 0.00099525136 0.0010615126 0.0009085498 0.0010156917 -3.2230585 0 485200 -3.2230585 -3.2230585 -0.00011550408 -0.00033621127 -0.00022399844 0.00021369748 -3.2230585 0 485300 -3.2230585 -3.2230585 -2.8259938e-06 -4.9130724e-07 -1.6218576e-06 -6.3648166e-06 -3.2230585 0 485400 -3.2230585 -3.2230585 -1.6335738e-08 2.4965657e-07 -1.0328555e-07 -1.9537824e-07 -3.2230585 0 485500 -3.2230585 -3.2230585 -2.1732183e-07 -2.6150865e-07 -2.0703157e-07 -1.8342527e-07 -3.2230585 0 Loop time of 9.73783 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22293058426 -3.22305852665 -3.22305852665 Force two-norm initial, final = 0.0268826 5.51645e-10 Force max component initial, final = 0.0254478 3.77189e-10 Final line search alpha, max atom move = 1 3.77189e-10 Iterations, force evaluations = 889 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7541 | 8.7541 | 8.7541 | 0.0 | 89.90 Neigh | 0.0046978 | 0.0046978 | 0.0046978 | 0.0 | 0.05 Comm | 0.20954 | 0.20954 | 0.20954 | 0.0 | 2.15 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.00212 | 0.00212 | 0.00212 | 0.0 | 0.02 Other | | 0.7671 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485500 -3.2214654 -3.2214654 5.1457066 -2.2545866 2.1602887 15.531418 -3.2214654 0 485600 -3.2215646 -3.2215646 0.11473757 0.21658258 0.093745482 0.03388466 -3.2215646 0 485700 -3.2215648 -3.2215648 -0.10495434 -0.065142244 -0.12233931 -0.12738148 -3.2215648 0 485800 -3.2215649 -3.2215649 -0.014650355 0.0022325433 -0.025821157 -0.020362453 -3.2215649 0 485900 -3.2215649 -3.2215649 -0.00095661987 -0.0013330853 -0.00095807603 -0.00057869832 -3.2215649 0 486000 -3.2215649 -3.2215649 -0.00025304365 -9.6739006e-05 0.00012604721 -0.00078843915 -3.2215649 0 486100 -3.2215649 -3.2215649 -3.0926923e-05 -1.7010472e-05 -2.1928155e-05 -5.3842141e-05 -3.2215649 0 486200 -3.2215649 -3.2215649 -5.7002421e-07 -1.5321522e-06 1.0608591e-06 -1.2387795e-06 -3.2215649 0 486300 -3.2215649 -3.2215649 -1.0857794e-07 -2.8259948e-07 -1.0524365e-07 6.2109303e-08 -3.2215649 0 486345 -3.2215649 -3.2215649 -6.5101453e-08 1.1813629e-07 -2.7016691e-08 -2.8642395e-07 -3.2215649 0 Loop time of 9.3444 on 1 procs for 845 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 = -3.22146538726 -3.22156486194 -3.22156486194 Force two-norm initial, final = 0.0235961 4.49721e-10 Force max component initial, final = 0.0223998 4.13079e-10 Final line search alpha, max atom move = 1 4.13079e-10 Iterations, force evaluations = 845 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4934 | 8.4934 | 8.4934 | 0.0 | 90.89 Neigh | 0.021083 | 0.021083 | 0.021083 | 0.0 | 0.23 Comm | 0.12671 | 0.12671 | 0.12671 | 0.0 | 1.36 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0019348 | 0.0019348 | 0.0019348 | 0.0 | 0.02 Other | | 0.7009 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486345 -3.2202835 -3.2202835 4.220633 -1.7742596 1.6924515 12.743707 -3.2202835 0 486400 -3.2203496 -3.2203496 0.13710405 -0.0077613488 0.26985683 0.14921667 -3.2203496 0 486500 -3.2203511 -3.2203511 0.038702846 -0.0047368531 0.087411501 0.033433889 -3.2203511 0 486600 -3.2203511 -3.2203511 -0.014021123 -0.0010600046 -0.026165811 -0.014837552 -3.2203511 0 486700 -3.2203511 -3.2203511 0.0017919977 0.0028616845 0.00065647922 0.0018578294 -3.2203511 0 486800 -3.2203511 -3.2203511 -0.00049116642 -0.00080280952 -8.3413976e-06 -0.00066234836 -3.2203511 0 486900 -3.2203511 -3.2203511 -5.4570108e-06 0.00037020678 -0.00041263584 2.6058034e-05 -3.2203511 0 487000 -3.2203511 -3.2203511 8.6767883e-05 -1.2103375e-05 0.00016328181 0.00010912521 -3.2203511 0 487052 -3.2203511 -3.2203511 8.2792867e-08 9.7352536e-08 4.8711598e-08 1.0231447e-07 -3.2203511 0 Loop time of 7.70877 on 1 procs for 707 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 = -3.22028350589 -3.22035111365 -3.22035111365 Force two-norm initial, final = 0.0193269 3.88856e-09 Force max component initial, final = 0.0183853 8.94565e-10 Final line search alpha, max atom move = 0.5 4.47283e-10 Iterations, force evaluations = 707 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9477 | 6.9477 | 6.9477 | 0.0 | 90.13 Neigh | 0.02031 | 0.02031 | 0.02031 | 0.0 | 0.26 Comm | 0.13473 | 0.13473 | 0.13473 | 0.0 | 1.75 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.001667 | 0.001667 | 0.001667 | 0.0 | 0.02 Other | | 0.6041 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 487052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487052 -3.2193987 -3.2193987 3.1947337 -1.2919956 1.2409818 9.6352148 -3.2193987 0 487100 -3.2194366 -3.2194366 0.084687138 -0.14139457 0.022520116 0.37293587 -3.2194366 0 487200 -3.2194379 -3.2194379 -0.036695886 -0.029263214 -0.037513745 -0.043310699 -3.2194379 0 487300 -3.2194379 -3.2194379 0.00010339945 0.00013999412 0.0002299057 -5.9701482e-05 -3.2194379 0 487400 -3.2194379 -3.2194379 2.5930115e-06 7.360787e-07 1.8286874e-06 5.2142685e-06 -3.2194379 0 487407 -3.2194379 -3.2194379 4.0657086e-09 7.3757048e-08 -8.200185e-08 2.0441928e-08 -3.2194379 0 Loop time of 3.89407 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 = -3.21939873085 -3.21943788204 -3.21943788204 Force two-norm initial, final = 0.014594 2.96656e-09 Force max component initial, final = 0.0139045 8.66886e-10 Final line search alpha, max atom move = 0.5 4.33443e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5239 | 3.5239 | 3.5239 | 0.0 | 90.49 Neigh | 0.03571 | 0.03571 | 0.03571 | 0.0 | 0.92 Comm | 0.067591 | 0.067591 | 0.067591 | 0.0 | 1.74 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.02 Other | | 0.2659 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487407 -3.218813 -3.218813 2.1288564 -0.82790932 0.80692622 6.4075524 -3.218813 0 487500 -3.2188301 -3.2188301 -0.049917192 -0.37343082 -0.25391737 0.47759661 -3.2188301 0 487600 -3.2188306 -3.2188306 -0.086720329 -0.10099122 -0.10801367 -0.051156095 -3.2188306 0 487700 -3.2188306 -3.2188306 0.021303288 0.019160818 0.0095989882 0.035150058 -3.2188306 0 487800 -3.2188306 -3.2188306 -0.0017291587 -0.0034483553 0.00076963499 -0.0025087558 -3.2188306 0 487878 -3.2188306 -3.2188306 -8.3462789e-05 -0.00017427268 0.00037151982 -0.00044763551 -3.2188306 0 Loop time of 5.21188 on 1 procs for 471 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 = -3.21881301385 -3.21883059361 -3.21883059361 Force two-norm initial, final = 0.00969532 1.16746e-06 Force max component initial, final = 0.0092487 6.46118e-07 Final line search alpha, max atom move = 1 6.46118e-07 Iterations, force evaluations = 471 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7522 | 4.7522 | 4.7522 | 0.0 | 91.18 Neigh | 0.017882 | 0.017882 | 0.017882 | 0.0 | 0.34 Comm | 0.09037 | 0.09037 | 0.09037 | 0.0 | 1.73 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.017521 | 0.017521 | 0.017521 | 0.0 | 0.34 Other | | 0.3338 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487878 -3.2185242 -3.2185242 1.0506225 -0.41337174 0.39584031 3.169399 -3.2185242 0 487900 -3.2185282 -3.2185282 -0.052487725 -0.034498489 -0.063856122 -0.059108564 -3.2185282 0 488000 -3.2185286 -3.2185286 -0.053054272 -0.074037255 -0.06337643 -0.02174913 -3.2185286 0 488100 -3.2185286 -3.2185286 -0.015380251 -0.022829671 -0.0055887352 -0.017722346 -3.2185286 0 488200 -3.2185286 -3.2185286 -0.0049065498 -0.0011405337 -0.0037559379 -0.0098231777 -3.2185286 0 488300 -3.2185286 -3.2185286 -8.696272e-05 -7.4717712e-05 6.4533964e-05 -0.00025070441 -3.2185286 0 488400 -3.2185286 -3.2185286 1.5170695e-05 3.4310969e-05 -2.6453662e-06 1.3846483e-05 -3.2185286 0 488469 -3.2185286 -3.2185286 -7.860149e-07 1.1286035e-06 -2.1381781e-06 -1.34847e-06 -3.2185286 0 Loop time of 6.47971 on 1 procs for 591 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 = -3.21852418994 -3.21852857513 -3.21852857513 Force two-norm initial, final = 0.00479556 5.01049e-09 Force max component initial, final = 0.0045754 3.08692e-09 Final line search alpha, max atom move = 0.5 1.54346e-09 Iterations, force evaluations = 591 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8105 | 5.8105 | 5.8105 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14935 | 0.14935 | 0.14935 | 0.0 | 2.30 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0014164 | 0.0014164 | 0.0014164 | 0.0 | 0.02 Other | | 0.5182 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488469 -3.2185307 -3.2185307 -0.010886624 0.0046664162 -0.0070993309 -0.030226958 -3.2185307 0 488500 -3.2185307 -3.2185307 0.0003233869 -0.00089748944 0.00022866743 0.0016389827 -3.2185307 0 488600 -3.2185307 -3.2185307 -3.4425493e-05 -2.7983747e-05 9.5643746e-06 -8.4857107e-05 -3.2185307 0 488700 -3.2185307 -3.2185307 1.1358464e-06 5.8868919e-07 1.1841926e-06 1.6346573e-06 -3.2185307 0 488800 -3.2185307 -3.2185307 -4.1566661e-08 -5.2916183e-08 -3.4538485e-08 -3.7245315e-08 -3.2185307 0 488831 -3.2185307 -3.2185307 -5.8569412e-11 -9.3384169e-10 -9.2711004e-10 1.6852435e-09 -3.2185307 0 Loop time of 3.93866 on 1 procs for 362 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 = -3.21853068841 -3.21853068862 -3.21853068862 Force two-norm initial, final = 4.57084e-05 7.29513e-12 Force max component initial, final = 4.36394e-05 2.43303e-12 Final line search alpha, max atom move = 0.5 1.21651e-12 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5456 | 3.5456 | 3.5456 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12101 | 0.12101 | 0.12101 | 0.0 | 3.07 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.02 Other | | 0.271 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488831 -3.2188323 -3.2188323 -1.0380313 0.40440378 -0.38270803 -3.1357897 -3.2188323 0 488900 -3.2188367 -3.2188367 0.032027044 -9.0410509e-06 0.011021757 0.085068417 -3.2188367 0 489000 -3.2188367 -3.2188367 0.0012058635 -0.0038499036 -0.0040900287 0.011557523 -3.2188367 0 489100 -3.2188367 -3.2188367 0.00043891761 -0.00023816897 -0.00027737191 0.0018322937 -3.2188367 0 489150 -3.2188367 -3.2188367 -1.8650093e-05 1.2800976e-05 4.9507096e-06 -7.3701964e-05 -3.2188367 0 Loop time of 3.46466 on 1 procs for 319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21883228126 -3.21883667544 -3.21883667544 Force two-norm initial, final = 0.00474076 1.30579e-07 Force max component initial, final = 0.00452721 1.06405e-07 Final line search alpha, max atom move = 1 1.06405e-07 Iterations, force evaluations = 319 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1215 | 3.1215 | 3.1215 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081874 | 0.081874 | 0.081874 | 0.0 | 2.36 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.02 Other | | 0.2604 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489150 -3.2194307 -3.2194307 -2.0500876 0.78259965 -0.76155747 -6.1713049 -3.2194307 0 489200 -3.2194472 -3.2194472 -0.04323158 0.032321385 -0.053126674 -0.10888945 -3.2194472 0 489300 -3.219448 -3.219448 -0.0012761786 -0.0056241335 0.0030919883 -0.0012963906 -3.219448 0 489400 -3.219448 -3.219448 0.019131899 0.017953334 0.017563747 0.021878617 -3.219448 0 489500 -3.219448 -3.219448 -8.0473258e-05 0.001634127 0.00027693078 -0.0021524776 -3.219448 0 489529 -3.219448 -3.219448 6.0785472e-05 2.4932785e-05 9.9368342e-05 5.8055289e-05 -3.219448 0 Loop time of 4.14012 on 1 procs for 379 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 = -3.21943073638 -3.21944797911 -3.21944797911 Force two-norm initial, final = 0.00932835 1.88418e-07 Force max component initial, final = 0.00890899 1.4343e-07 Final line search alpha, max atom move = 0.5 7.1715e-08 Iterations, force evaluations = 379 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7954 | 3.7954 | 3.7954 | 0.0 | 91.67 Neigh | 0.017864 | 0.017864 | 0.017864 | 0.0 | 0.43 Comm | 0.18684 | 0.18684 | 0.18684 | 0.0 | 4.51 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.00 Modify | 0.017157 | 0.017157 | 0.017157 | 0.0 | 0.41 Other | | 0.1227 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489529 -3.2203277 -3.2203277 -2.9923895 1.1738351 -1.1361617 -9.0148418 -3.2203277 0 489600 -3.2203638 -3.2203638 -0.72158395 -1.0169097 -0.39588428 -0.75195785 -3.2203638 0 489700 -3.2203653 -3.2203653 -0.069423217 -0.058231699 -0.078434022 -0.071603929 -3.2203653 0 489800 -3.2203653 -3.2203653 -0.014817533 0.0063659556 -0.029960668 -0.020857888 -3.2203653 0 489900 -3.2203653 -3.2203653 -0.00033367263 0.0029708054 0.0012448309 -0.0052166542 -3.2203653 0 490000 -3.2203653 -3.2203653 0.00015006866 -0.00022181295 0.00086934537 -0.00019732642 -3.2203653 0 490100 -3.2203653 -3.2203653 5.9608515e-05 -6.0942469e-06 0.00015657151 2.8348285e-05 -3.2203653 0 490200 -3.2203653 -3.2203653 3.0495216e-05 -2.1905015e-05 4.8227759e-05 6.5162904e-05 -3.2203653 0 490236 -3.2203653 -3.2203653 1.0686228e-07 -2.7833439e-07 9.8648461e-08 5.0027277e-07 -3.2203653 0 Loop time of 7.72543 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 = -3.22032772791 -3.22036531321 -3.22036531321 Force two-norm initial, final = 0.0136404 9.06545e-09 Force max component initial, final = 0.013012 2.48826e-09 Final line search alpha, max atom move = 0.5 1.24413e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8147 | 6.8147 | 6.8147 | 0.0 | 88.21 Neigh | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.02 Comm | 0.21654 | 0.21654 | 0.21654 | 0.0 | 2.80 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.02 Other | | 0.6907 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490236 -3.2215195 -3.2215195 -3.8777344 1.5501029 -1.5121043 -11.671202 -3.2215195 0 490300 -3.2215793 -3.2215793 0.64789059 0.75825188 0.41337059 0.7720493 -3.2215793 0 490400 -3.2215828 -3.2215828 0.045109272 0.095235977 -0.2625723 0.30266414 -3.2215828 0 490500 -3.2215833 -3.2215833 -0.01495198 -0.093670285 0.049573524 -0.00075917978 -3.2215833 0 490600 -3.2215834 -3.2215834 -0.011908165 -0.012636668 -0.006959831 -0.016127996 -3.2215834 0 490700 -3.2215834 -3.2215834 -0.013777281 0.008875764 -0.041057388 -0.0091502182 -3.2215834 0 490800 -3.2215834 -3.2215834 0.0081489352 -0.0019813442 0.0038663603 0.02256179 -3.2215834 0 490900 -3.2215834 -3.2215834 0.00056279735 0.0007360854 0.00045619584 0.00049611082 -3.2215834 0 490940 -3.2215834 -3.2215834 2.8720007e-05 -5.9428038e-05 9.9194435e-05 4.6393625e-05 -3.2215834 0 Loop time of 7.69676 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22151945703 -3.22158337811 -3.22158337811 Force two-norm initial, final = 0.0176746 2.38757e-07 Force max component initial, final = 0.0168426 1.43111e-07 Final line search alpha, max atom move = 0.5 7.15554e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8811 | 6.8811 | 6.8811 | 0.0 | 89.40 Neigh | 0.0015759 | 0.0015759 | 0.0015759 | 0.0 | 0.02 Comm | 0.16737 | 0.16737 | 0.16737 | 0.0 | 2.17 Output | 0.0165 | 0.0165 | 0.0165 | 0.0 | 0.21 Modify | 0.0016584 | 0.0016584 | 0.0016584 | 0.0 | 0.02 Other | | 0.6285 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490940 -3.2229884 -3.2229884 -4.6370593 1.9326266 -1.8874781 -13.956327 -3.2229884 0 491000 -3.2230734 -3.2230734 0.011440164 0.12461277 -0.95031055 0.86001828 -3.2230734 0 491100 -3.2230796 -3.2230796 -0.064127258 0.39839719 -0.39062496 -0.200154 -3.2230796 0 491200 -3.2230808 -3.2230808 0.14520686 0.15173586 0.27490415 0.0089805594 -3.2230808 0 491300 -3.2230811 -3.2230811 0.00026296621 -0.01249302 -0.018506584 0.031788503 -3.2230811 0 491400 -3.2230811 -3.2230811 -0.0048647879 0.00025231808 0.0017331445 -0.016579826 -3.2230811 0 491500 -3.2230811 -3.2230811 -0.018855299 -0.024351148 -0.032294429 7.9678188e-05 -3.2230811 0 491600 -3.2230811 -3.2230811 0.00038605515 0.0001274978 2.2107877e-05 0.0010085598 -3.2230811 0 491646 -3.2230811 -3.2230811 -3.8688501e-07 1.184747e-05 -1.0859991e-05 -2.1481336e-06 -3.2230811 0 Loop time of 7.78732 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 = -3.22298840022 -3.22308114616 -3.22308114616 Force two-norm initial, final = 0.021169 1.92216e-07 Force max component initial, final = 0.0201347 4.52794e-08 Final line search alpha, max atom move = 0.5 2.26397e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0668 | 7.0668 | 7.0668 | 0.0 | 90.75 Neigh | 0.0031593 | 0.0031593 | 0.0031593 | 0.0 | 0.04 Comm | 0.17174 | 0.17174 | 0.17174 | 0.0 | 2.21 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0016546 | 0.0016546 | 0.0016546 | 0.0 | 0.02 Other | | 0.5437 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491646 -3.2246894 -3.2246894 -5.2037636 2.28579 -2.2417526 -15.655328 -3.2246894 0 491700 -3.2247996 -3.2247996 0.5439772 0.43463119 0.87390761 0.32339281 -3.2247996 0 491800 -3.2248063 -3.2248063 0.19369218 0.37385471 0.12502492 0.082196907 -3.2248063 0 491900 -3.2248071 -3.2248071 0.031600646 0.29341911 0.051305315 -0.24992249 -3.2248071 0 492000 -3.2248074 -3.2248074 0.0027216507 0.0021001015 0.0043813775 0.0016834732 -3.2248074 0 492100 -3.2248075 -3.2248075 0.0060843059 0.0038165415 0.0030446918 0.011391684 -3.2248075 0 492200 -3.2248075 -3.2248075 -0.00017833502 -0.00020036164 -0.00047588321 0.00014123977 -3.2248075 0 492300 -3.2248075 -3.2248075 3.2383271e-06 6.9410657e-06 2.2401036e-05 -1.9627121e-05 -3.2248075 0 492352 -3.2248075 -3.2248075 -6.0134785e-10 1.0328519e-07 -2.3955035e-07 1.3446112e-07 -3.2248075 0 Loop time of 7.71625 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22468939153 -3.22480749096 -3.22480749096 Force two-norm initial, final = 0.0237986 2.51809e-09 Force max component initial, final = 0.0225784 5.67183e-10 Final line search alpha, max atom move = 0.5 2.83592e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9351 | 6.9351 | 6.9351 | 0.0 | 89.88 Neigh | 0.020973 | 0.020973 | 0.020973 | 0.0 | 0.27 Comm | 0.15098 | 0.15098 | 0.15098 | 0.0 | 1.96 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.021973 | 0.021973 | 0.021973 | 0.0 | 0.28 Other | | 0.587 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 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 : 492352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492352 -3.2265288 -3.2265288 -5.4346614 2.6165038 -2.5373719 -16.383116 -3.2265288 0 492400 -3.2266531 -3.2266531 0.078837253 0.13612487 -0.042694169 0.14308106 -3.2266531 0 492500 -3.2266588 -3.2266588 0.044789297 0.095917837 0.098841976 -0.060391923 -3.2266588 0 492600 -3.2266592 -3.2266592 -0.0065882499 0.024705229 0.013657638 -0.058127617 -3.2266592 0 492700 -3.2266593 -3.2266593 -0.040910077 -0.0093382943 -0.040894759 -0.072497179 -3.2266593 0 492800 -3.2266594 -3.2266594 -0.0049022447 -0.0011368432 -0.0033543513 -0.01021554 -3.2266594 0 492900 -3.2266594 -3.2266594 0.0013845575 0.0015158309 0.0019812404 0.00065660113 -3.2266594 0 493000 -3.2266594 -3.2266594 -1.2642723e-05 -2.745081e-05 -4.0564138e-05 3.0086779e-05 -3.2266594 0 493058 -3.2266594 -3.2266594 1.2644826e-08 4.4373855e-07 -3.504571e-07 -5.5346975e-08 -3.2266594 0 Loop time of 7.76869 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22652879522 -3.22665936901 -3.22665936901 Force two-norm initial, final = 0.0249987 1.1772e-08 Force max component initial, final = 0.0236196 2.06426e-09 Final line search alpha, max atom move = 0.5 1.03213e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9322 | 6.9322 | 6.9322 | 0.0 | 89.23 Neigh | 0.021073 | 0.021073 | 0.021073 | 0.0 | 0.27 Comm | 0.21628 | 0.21628 | 0.21628 | 0.0 | 2.78 Output | 0.016583 | 0.016583 | 0.016583 | 0.0 | 0.21 Modify | 0.0016365 | 0.0016365 | 0.0016365 | 0.0 | 0.02 Other | | 0.5809 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 493058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493058 -3.2283398 -3.2283398 -5.1773708 2.8380536 -2.7270292 -15.643137 -3.2283398 0 493100 -3.2284475 -3.2284475 -0.93950341 -1.1940973 -1.1953723 -0.4290406 -3.2284475 0 493200 -3.228458 -3.228458 0.28674966 -0.26974666 0.51878844 0.61120718 -3.228458 0 493300 -3.2284592 -3.2284592 0.13171442 0.053878177 0.24884547 0.092419612 -3.2284592 0 493400 -3.2284593 -3.2284593 -0.069616536 -0.099092912 0.0020530324 -0.11180973 -3.2284593 0 493500 -3.2284593 -3.2284593 0.003209829 -0.024242968 0.031221371 0.0026510839 -3.2284593 0 493600 -3.2284593 -3.2284593 0.0041435337 0.0010385276 0.007207316 0.0041847574 -3.2284593 0 493700 -3.2284593 -3.2284593 0.0003377086 0.00048258369 8.7760548e-05 0.00044278157 -3.2284593 0 493718 -3.2284593 -3.2284593 5.6124582e-05 -0.00026740519 0.0003809875 5.4791434e-05 -3.2284593 0 Loop time of 7.19383 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22833979126 -3.22845929234 -3.22845929234 Force two-norm initial, final = 0.0240242 9.60821e-07 Force max component initial, final = 0.0225446 5.4894e-07 Final line search alpha, max atom move = 1 5.4894e-07 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.506 | 6.506 | 6.506 | 0.0 | 90.44 Neigh | 0.0046482 | 0.0046482 | 0.0046482 | 0.0 | 0.06 Comm | 0.16925 | 0.16925 | 0.16925 | 0.0 | 2.35 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.017792 | 0.017792 | 0.017792 | 0.0 | 0.25 Other | | 0.4958 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 493718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493718 -3.2298663 -3.2298663 -4.2299793 2.8834597 -2.7286533 -12.844744 -3.2298663 0 493800 -3.229942 -3.229942 -0.65958826 -0.12851756 -0.85596455 -0.99428266 -3.229942 0 493900 -3.229946 -3.229946 -0.013373012 -0.31779819 -0.23055289 0.50823204 -3.229946 0 494000 -3.2299465 -3.2299465 0.055340053 0.017450772 0.14025852 0.0083108699 -3.2299465 0 494100 -3.2299466 -3.2299466 -0.0084390868 -0.036597773 0.017983856 -0.0067033438 -3.2299466 0 494200 -3.2299466 -3.2299466 0.00013148788 0.002069905 -0.011681208 0.010005766 -3.2299466 0 494300 -3.2299466 -3.2299466 0.0099494584 0.0090012503 0.0082552083 0.012591917 -3.2299466 0 494400 -3.2299466 -3.2299466 0.0011276897 1.2243252e-05 0.0049258485 -0.0015550226 -3.2299466 0 494483 -3.2299466 -3.2299466 -1.0909447e-05 8.9554434e-05 -3.0701085e-05 -9.1581691e-05 -3.2299466 0 Loop time of 8.23703 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22986631203 -3.22994659928 -3.22994659928 Force two-norm initial, final = 0.0200106 5.05699e-07 Force max component initial, final = 0.0185055 1.31951e-07 Final line search alpha, max atom move = 0.5 6.59756e-08 Iterations, force evaluations = 765 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5661 | 7.5661 | 7.5661 | 0.0 | 91.85 Neigh | 0.020961 | 0.020961 | 0.020961 | 0.0 | 0.25 Comm | 0.1864 | 0.1864 | 0.1864 | 0.0 | 2.26 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.050561 | 0.050561 | 0.050561 | 0.0 | 0.61 Other | | 0.4128 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494483 -3.2307858 -3.2307858 -2.4452006 2.6765331 -2.4546611 -7.5574738 -3.2307858 0 494500 -3.2308101 -3.2308101 -0.0048745163 -2.4552532 2.0086741 0.43195562 -3.2308101 0 494600 -3.2308132 -3.2308132 -0.072844699 0.10812761 0.17367386 -0.50033556 -3.2308132 0 494700 -3.2308134 -3.2308134 0.15190845 0.14594294 0.079550829 0.23023159 -3.2308134 0 494800 -3.2308134 -3.2308134 -0.034746421 -0.034539587 0.011978014 -0.081677692 -3.2308134 0 494900 -3.2308135 -3.2308135 0.00059524673 0.0017546163 0.0015525609 -0.001521437 -3.2308135 0 495000 -3.2308135 -3.2308135 0.00016906593 0.0011961922 0.0013253581 -0.0020143526 -3.2308135 0 495088 -3.2308135 -3.2308135 -1.770778e-05 -2.0354599e-05 -2.4386999e-05 -8.3817412e-06 -3.2308135 0 Loop time of 6.55497 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23078583339 -3.23081345872 -3.23081345872 Force two-norm initial, final = 0.01244 4.81987e-08 Force max component initial, final = 0.0108853 3.51238e-08 Final line search alpha, max atom move = 1 3.51238e-08 Iterations, force evaluations = 605 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8489 | 5.8489 | 5.8489 | 0.0 | 89.23 Neigh | 0.035682 | 0.035682 | 0.035682 | 0.0 | 0.54 Comm | 0.12935 | 0.12935 | 0.12935 | 0.0 | 1.97 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0013533 | 0.0013533 | 0.0013533 | 0.0 | 0.02 Other | | 0.5394 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495088 -3.2308078 -3.2308078 0.10136321 2.1674761 -1.872287 0.0089005541 -3.2308078 0 495100 -3.230808 -3.230808 -0.00087161109 -0.001015379 -0.0010776938 -0.00052176046 -3.230808 0 495174 -3.230808 -3.230808 0.00013379018 -0.00024471158 0.00017773051 0.00046835162 -3.230808 0 Loop time of 0.942246 on 1 procs for 86 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23080777806 -3.23080800072 -3.23080800072 Force two-norm initial, final = 0.00412477 8.80786e-07 Force max component initial, final = 0.00312144 6.7449e-07 Final line search alpha, max atom move = 1 6.7449e-07 Iterations, force evaluations = 86 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82667 | 0.82667 | 0.82667 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037066 | 0.037066 | 0.037066 | 0.0 | 3.93 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Other | | 0.07828 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495174 -3.2298279 -3.2298279 2.9816948 1.363562 -1.0657595 8.6472819 -3.2298279 0 495200 -3.2298585 -3.2298585 0.048498987 -0.042168898 0.14925923 0.038406633 -3.2298585 0 495300 -3.2298607 -3.2298607 -0.064019687 -0.059439388 -0.092432044 -0.040187629 -3.2298607 0 495400 -3.2298608 -3.2298608 -0.015975814 -0.0050445837 -0.018454339 -0.024428518 -3.2298608 0 495500 -3.2298608 -3.2298608 0.00017316791 0.004113394 0.0020397655 -0.0056336558 -3.2298608 0 495600 -3.2298608 -3.2298608 -0.00070536552 -0.0015413274 2.6674445e-05 -0.00060144363 -3.2298608 0 495700 -3.2298608 -3.2298608 -0.00036295549 -7.3738519e-05 -0.00013699443 -0.00087813353 -3.2298608 0 495800 -3.2298608 -3.2298608 -5.9672613e-05 2.7695004e-05 -6.0299463e-05 -0.00014641338 -3.2298608 0 495900 -3.2298608 -3.2298608 -2.3085208e-06 -2.5702711e-06 -3.7199589e-06 -6.3533235e-07 -3.2298608 0 495964 -3.2298608 -3.2298608 2.4154279e-06 1.1016148e-06 9.0266428e-08 6.0544025e-06 -3.2298608 0 Loop time of 8.55794 on 1 procs for 790 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22982785825 -3.22986083018 -3.22986083018 Force two-norm initial, final = 0.013155 9.44768e-09 Force max component initial, final = 0.0124532 8.71879e-09 Final line search alpha, max atom move = 1 8.71879e-09 Iterations, force evaluations = 790 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8841 | 7.8841 | 7.8841 | 0.0 | 92.13 Neigh | 0.0031047 | 0.0031047 | 0.0031047 | 0.0 | 0.04 Comm | 0.19167 | 0.19167 | 0.19167 | 0.0 | 2.24 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0017157 | 0.0017157 | 0.0017157 | 0.0 | 0.02 Other | | 0.477 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495964 -3.2280141 -3.2280141 5.5738981 0.42305382 -0.24030849 16.538949 -3.2280141 0 496000 -3.2281249 -3.2281249 0.085787858 0.18855884 -0.15751415 0.22631888 -3.2281249 0 496100 -3.2281297 -3.2281297 -0.016815806 0.018668999 -0.038479633 -0.030636783 -3.2281297 0 496200 -3.2281297 -3.2281297 -0.0080498202 0.057509698 -0.051727514 -0.029931645 -3.2281297 0 496300 -3.2281297 -3.2281297 0.0044516114 0.0085616356 0.0054958877 -0.00070268897 -3.2281297 0 496400 -3.2281297 -3.2281297 0.00018063729 5.288672e-05 0.00022621867 0.00026280647 -3.2281297 0 496500 -3.2281297 -3.2281297 9.9410517e-05 0.00017785998 1.9991075e-06 0.00011837246 -3.2281297 0 496566 -3.2281297 -3.2281297 7.4986679e-06 3.3748258e-05 -2.1024745e-05 9.7724911e-06 -3.2281297 0 Loop time of 6.50871 on 1 procs for 602 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22801408606 -3.22812973407 -3.22812973407 Force two-norm initial, final = 0.0247091 6.27421e-08 Force max component initial, final = 0.0238222 4.86291e-08 Final line search alpha, max atom move = 1 4.86291e-08 Iterations, force evaluations = 602 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8066 | 5.8066 | 5.8066 | 0.0 | 89.21 Neigh | 0.0046248 | 0.0046248 | 0.0046248 | 0.0 | 0.07 Comm | 0.16558 | 0.16558 | 0.16558 | 0.0 | 2.54 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.017583 | 0.017583 | 0.017583 | 0.0 | 0.27 Other | | 0.514 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496566 -3.2257145 -3.2257145 7.3692478 -0.45071573 0.42858997 22.129869 -3.2257145 0 496600 -3.225898 -3.225898 -0.5198533 -0.45329375 -0.59585172 -0.51041444 -3.225898 0 496700 -3.2259135 -3.2259135 0.0010950028 -0.0083584904 0.046689735 -0.035046236 -3.2259135 0 496800 -3.2259145 -3.2259145 -0.14611272 -0.13020199 -0.13352278 -0.17461339 -3.2259145 0 496900 -3.2259145 -3.2259145 0.018313331 0.018277917 0.018953344 0.017708731 -3.2259145 0 497000 -3.2259145 -3.2259145 0.0021454739 -1.2094503e-05 0.0050404874 0.0014080287 -3.2259145 0 497100 -3.2259145 -3.2259145 -2.4128092e-06 4.4568168e-07 -7.4663745e-06 -2.1773477e-07 -3.2259145 0 497200 -3.2259145 -3.2259145 -1.6776614e-08 -2.0057855e-07 2.3875796e-07 -8.8509259e-08 -3.2259145 0 497231 -3.2259145 -3.2259145 2.1481985e-09 -4.0708203e-09 7.9348375e-09 2.5805782e-09 -3.2259145 0 Loop time of 7.20264 on 1 procs for 665 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2257144999 -3.22591450989 -3.22591450989 Force two-norm initial, final = 0.0330456 1.42965e-11 Force max component initial, final = 0.0318849 1.14368e-11 Final line search alpha, max atom move = 1 1.14368e-11 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5019 | 6.5019 | 6.5019 | 0.0 | 90.27 Neigh | 0.022509 | 0.022509 | 0.022509 | 0.0 | 0.31 Comm | 0.14877 | 0.14877 | 0.14877 | 0.0 | 2.07 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.017702 | 0.017702 | 0.017702 | 0.0 | 0.25 Other | | 0.5115 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24942 ave 24942 max 24942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24942 Ave neighs/atom = 215.017 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 : 497231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497231 -3.2232778 -3.2232778 8.1812064 -1.1181661 0.84753941 24.814246 -3.2232778 0 497300 -3.2235223 -3.2235223 0.25894493 -0.75729029 -0.88740601 2.4215311 -3.2235223 0 497400 -3.2235239 -3.2235239 0.016094662 0.071873804 0.17906445 -0.20265427 -3.2235239 0 497500 -3.2235239 -3.2235239 -0.010424617 -0.0050789662 0.0094488554 -0.035643741 -3.2235239 0 497600 -3.223524 -3.223524 0.0042144035 0.0049038889 0.0086923617 -0.00095304 -3.223524 0 497700 -3.223524 -3.223524 -0.0016208057 -0.0010191105 0.0020125773 -0.0058558839 -3.223524 0 497800 -3.223524 -3.223524 -0.0014780045 -0.0014601164 -0.0023228888 -0.00065100823 -3.223524 0 497900 -3.223524 -3.223524 2.5227228e-05 -0.00073548534 -0.00019262995 0.001003797 -3.223524 0 497942 -3.223524 -3.223524 3.3735844e-07 4.6148642e-05 -9.1642049e-05 4.6505483e-05 -3.223524 0 Loop time of 7.70514 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 = -3.22327776856 -3.22352396648 -3.22352396648 Force two-norm initial, final = 0.0370798 2.01795e-07 Force max component initial, final = 0.0357675 1.32149e-07 Final line search alpha, max atom move = 0.5 6.60743e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.889 | 6.889 | 6.889 | 0.0 | 89.41 Neigh | 0.037987 | 0.037987 | 0.037987 | 0.0 | 0.49 Comm | 0.20019 | 0.20019 | 0.20019 | 0.0 | 2.60 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0015955 | 0.0015955 | 0.0015955 | 0.0 | 0.02 Other | | 0.5761 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 497942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497942 -3.2209455 -3.2209455 8.1821399 -1.5006665 1.035683 25.011403 -3.2209455 0 498000 -3.2211901 -3.2211901 0.32860871 0.55328107 0.096583072 0.335962 -3.2211901 0 498100 -3.2211931 -3.2211931 -0.013545932 -0.0034826794 -0.076037166 0.038882051 -3.2211931 0 498200 -3.2211932 -3.2211932 -0.020264994 0.01702569 -0.02219423 -0.055626443 -3.2211932 0 498300 -3.2211932 -3.2211932 0.014198648 0.036413685 0.012197213 -0.0060149536 -3.2211932 0 498400 -3.2211932 -3.2211932 0.0018043772 -0.0029263526 0.0056227563 0.002716728 -3.2211932 0 498500 -3.2211932 -3.2211932 -0.0020987621 -0.001492548 -0.0023659735 -0.0024377648 -3.2211932 0 498600 -3.2211932 -3.2211932 1.8079998e-05 -1.5118355e-06 5.319226e-05 2.5595698e-06 -3.2211932 0 498648 -3.2211932 -3.2211932 -2.2413741e-10 -9.4586737e-08 -1.1591316e-06 1.2530459e-06 -3.2211932 0 Loop time of 7.70817 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22094552608 -3.22119319501 -3.22119319501 Force two-norm initial, final = 0.0373947 2.1766e-08 Force max component initial, final = 0.036069 4.88699e-09 Final line search alpha, max atom move = 0.5 2.44349e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0888 | 7.0888 | 7.0888 | 0.0 | 91.97 Neigh | 0.004667 | 0.004667 | 0.004667 | 0.0 | 0.06 Comm | 0.1063 | 0.1063 | 0.1063 | 0.0 | 1.38 Output | 0.020582 | 0.020582 | 0.020582 | 0.0 | 0.27 Modify | 0.0016541 | 0.0016541 | 0.0016541 | 0.0 | 0.02 Other | | 0.4861 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 498648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498648 -3.2203021 -3.2203021 2.9125337 0.65590052 -0.80445087 8.8861515 -3.2203021 0 498700 -3.220335 -3.220335 -0.56901519 -0.74445401 -1.1623546 0.19976305 -3.220335 0 498800 -3.2203357 -3.2203357 -0.0063485795 -0.0052144942 -0.012025013 -0.0018062311 -3.2203357 0 498900 -3.2203357 -3.2203357 0.0065049228 0.0093419509 -0.0016739611 0.011846779 -3.2203357 0 499000 -3.2203357 -3.2203357 -6.3407939e-06 1.870395e-05 5.2435715e-05 -9.0162046e-05 -3.2203357 0 499013 -3.2203357 -3.2203357 -3.1142623e-06 0.00013550107 -0.00013514246 -9.7013956e-06 -3.2203357 0 Loop time of 3.98253 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 = -3.22030209178 -3.2203357343 -3.2203357343 Force two-norm initial, final = 0.0133348 2.9987e-07 Force max component initial, final = 0.0128212 1.95541e-07 Final line search alpha, max atom move = 0.5 9.77707e-08 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5941 | 3.5941 | 3.5941 | 0.0 | 90.25 Neigh | 0.035639 | 0.035639 | 0.035639 | 0.0 | 0.89 Comm | 0.084646 | 0.084646 | 0.084646 | 0.0 | 2.13 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.02 Other | | 0.2672 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499013 -3.2179754 -3.2179754 7.759629 -1.4611715 0.83437963 23.905679 -3.2179754 0 499100 -3.2182005 -3.2182005 0.0095114479 -0.04299262 0.0054648772 0.066062086 -3.2182005 0 499200 -3.2182008 -3.2182008 -0.00042473038 0.0054187464 -0.017141598 0.01044866 -3.2182008 0 499300 -3.2182008 -3.2182008 -0.0016082941 -0.010855676 -0.002568743 0.0085995367 -3.2182008 0 499400 -3.2182008 -3.2182008 0.0024596153 0.003970807 0.0023926826 0.0010153563 -3.2182008 0 499500 -3.2182008 -3.2182008 0.0006209658 -0.00033363561 0.0022697772 -7.3244199e-05 -3.2182008 0 499600 -3.2182008 -3.2182008 0.0001248654 -0.00012911942 0.00049018742 1.3528207e-05 -3.2182008 0 499700 -3.2182008 -3.2182008 0.00056029745 0.00065239001 0.00074038425 0.00028811807 -3.2182008 0 499719 -3.2182008 -3.2182008 1.6679121e-08 8.058024e-06 -4.7820862e-06 -3.2259004e-06 -3.2182008 0 Loop time of 7.73607 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21797541486 -3.2182008201 -3.2182008201 Force two-norm initial, final = 0.0357169 2.47956e-07 Force max component initial, final = 0.0344985 5.668e-08 Final line search alpha, max atom move = 0.5 2.834e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9793 | 6.9793 | 6.9793 | 0.0 | 90.22 Neigh | 0.022518 | 0.022518 | 0.022518 | 0.0 | 0.29 Comm | 0.11904 | 0.11904 | 0.11904 | 0.0 | 1.54 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.001684 | 0.001684 | 0.001684 | 0.0 | 0.02 Other | | 0.6132 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 499719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499719 -3.2161877 -3.2161877 6.7795706 -1.4603706 0.78528246 21.0138 -3.2161877 0 499800 -3.2163631 -3.2163631 -0.06423316 -0.14286544 -0.017917515 -0.03191652 -3.2163631 0 499900 -3.2163636 -3.2163636 0.014571557 0.015511753 0.0080615223 0.020141394 -3.2163636 0 500000 -3.2163636 -3.2163636 -0.003543003 0.010153052 -0.013427489 -0.0073545711 -3.2163636 0 500074 -3.2163636 -3.2163636 9.3364392e-05 -0.00035277333 0.00048889535 0.00014397115 -3.2163636 0 Loop time of 3.92288 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 = energy tolerance Energy initial, next-to-last, final = -3.21618767234 -3.21636362477 -3.21636362477 Force two-norm initial, final = 0.0314067 9.95399e-07 Force max component initial, final = 0.0303406 7.06177e-07 Final line search alpha, max atom move = 1 7.06177e-07 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3552 | 3.3552 | 3.3552 | 0.0 | 85.53 Neigh | 0.056568 | 0.056568 | 0.056568 | 0.0 | 1.44 Comm | 0.15384 | 0.15384 | 0.15384 | 0.0 | 3.92 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.02 Other | | 0.3563 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 500074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500074 -3.2147113 -3.2147113 5.7019113 -1.3264661 0.68654827 17.745652 -3.2147113 0 500100 -3.2148281 -3.2148281 -0.64983562 -1.2732925 -0.40858431 -0.26763003 -3.2148281 0 500200 -3.2148384 -3.2148384 -0.01027967 0.12518397 -0.033264801 -0.12275818 -3.2148384 0 500300 -3.2148385 -3.2148385 0.02267287 0.0026723967 0.008915097 0.056431116 -3.2148385 0 500400 -3.2148385 -3.2148385 0.0012864603 0.0040320217 0.00016260841 -0.00033524924 -3.2148385 0 500430 -3.2148385 -3.2148385 -0.00025438898 -0.00027801477 -0.00028225519 -0.00020289699 -3.2148385 0 Loop time of 3.92182 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 = energy tolerance Energy initial, next-to-last, final = -3.21471133545 -3.2148385008 -3.2148385008 Force two-norm initial, final = 0.0265265 7.25286e-07 Force max component initial, final = 0.0256337 4.07868e-07 Final line search alpha, max atom move = 1 4.07868e-07 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.492 | 3.492 | 3.492 | 0.0 | 89.04 Neigh | 0.053544 | 0.053544 | 0.053544 | 0.0 | 1.37 Comm | 0.1006 | 0.1006 | 0.1006 | 0.0 | 2.57 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.02 Other | | 0.2746 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500430 -3.2135354 -3.2135354 4.6091042 -1.1136863 0.56410822 14.376891 -3.2135354 0 500500 -3.2136128 -3.2136128 -0.085457331 -0.54705126 -0.086245975 0.37692524 -3.2136128 0 500600 -3.2136188 -3.2136188 -0.096978658 0.13782753 -0.119923 -0.30884051 -3.2136188 0 500700 -3.2136197 -3.2136197 -0.069900678 -0.10907283 0.078084409 -0.17871361 -3.2136197 0 500800 -3.2136201 -3.2136201 0.0086729204 0.033657904 0.038431969 -0.046071112 -3.2136201 0 500900 -3.2136201 -3.2136201 -0.00011745845 0.0028286052 0.0016129736 -0.0047939541 -3.2136201 0 500937 -3.2136201 -3.2136201 -0.0001303567 -0.0002210704 -0.00021362365 4.3623964e-05 -3.2136201 0 Loop time of 5.59715 on 1 procs for 507 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 = -3.21353543235 -3.21362009113 -3.21362009113 Force two-norm initial, final = 0.0214898 5.18255e-07 Force max component initial, final = 0.0207759 3.19583e-07 Final line search alpha, max atom move = 0.5 1.59791e-07 Iterations, force evaluations = 507 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0779 | 5.0779 | 5.0779 | 0.0 | 90.72 Neigh | 0.053745 | 0.053745 | 0.053745 | 0.0 | 0.96 Comm | 0.14539 | 0.14539 | 0.14539 | 0.0 | 2.60 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.02 Other | | 0.3187 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500937 -3.212644 -3.212644 3.5217727 -0.87223444 0.43407308 11.003479 -3.212644 0 501000 -3.2126935 -3.2126935 0.76639131 1.0453047 0.26328701 0.99058219 -3.2126935 0 501100 -3.2126944 -3.2126944 0.037064028 0.04853214 0.044725448 0.017934496 -3.2126944 0 501200 -3.2126945 -3.2126945 0.014183105 0.011656878 0.024514208 0.0063782287 -3.2126945 0 501300 -3.2126945 -3.2126945 -0.0049715128 -0.0086614538 0.0065128259 -0.012765911 -3.2126945 0 501400 -3.2126945 -3.2126945 -0.0017056682 -0.0050227175 -0.0025289329 0.0024346459 -3.2126945 0 501500 -3.2126945 -3.2126945 0.00025030823 -0.00098504291 -0.0001222129 0.0018581805 -3.2126945 0 501561 -3.2126945 -3.2126945 -3.5938966e-05 6.7051551e-05 -8.1733971e-05 -9.3134477e-05 -3.2126945 0 Loop time of 6.78592 on 1 procs for 624 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21264404906 -3.21269449503 -3.21269449503 Force two-norm initial, final = 0.0164474 2.22518e-07 Force max component initial, final = 0.0159064 1.34635e-07 Final line search alpha, max atom move = 1 1.34635e-07 Iterations, force evaluations = 624 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0518 | 6.0518 | 6.0518 | 0.0 | 89.18 Neigh | 0.00315 | 0.00315 | 0.00315 | 0.0 | 0.05 Comm | 0.13442 | 0.13442 | 0.13442 | 0.0 | 1.98 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.033913 | 0.033913 | 0.033913 | 0.0 | 0.50 Other | | 0.5623 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501561 -3.2120215 -3.2120215 2.4628638 -0.62619835 0.29801809 7.7167717 -3.2120215 0 501600 -3.212045 -3.212045 0.02636376 0.11406388 -0.69926615 0.66429355 -3.212045 0 501700 -3.2120468 -3.2120468 0.032161754 0.02813471 0.0071107499 0.061239803 -3.2120468 0 501800 -3.2120468 -3.2120468 0.02114251 0.015818741 0.034924766 0.012684024 -3.2120468 0 501900 -3.2120468 -3.2120468 0.0017212181 0.0010641706 0.0071126366 -0.0030131529 -3.2120468 0 502000 -3.2120468 -3.2120468 1.2835952e-05 -9.4571652e-05 0.00014950345 -1.6423945e-05 -3.2120468 0 502100 -3.2120468 -3.2120468 5.5868007e-05 1.5494193e-06 0.00010421571 6.1838886e-05 -3.2120468 0 502200 -3.2120468 -3.2120468 -1.4873672e-06 -9.8303368e-07 -2.6435944e-06 -8.3547358e-07 -3.2120468 0 502267 -3.2120468 -3.2120468 -7.4817068e-11 -6.3692354e-10 9.2047145e-10 -5.0799911e-10 -3.2120468 0 Loop time of 7.64923 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 = -3.21202154219 -3.21204680506 -3.21204680506 Force two-norm initial, final = 0.0115348 9.10138e-11 Force max component initial, final = 0.0111582 2.3683e-11 Final line search alpha, max atom move = 0.5 1.18415e-11 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8128 | 6.8128 | 6.8128 | 0.0 | 89.07 Neigh | 0.0031478 | 0.0031478 | 0.0031478 | 0.0 | 0.04 Comm | 0.26864 | 0.26864 | 0.26864 | 0.0 | 3.51 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 0.02 Other | | 0.5628 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502267 -3.2116555 -3.2116555 1.4576325 -0.36813069 0.17366598 4.5673621 -3.2116555 0 502300 -3.2116639 -3.2116639 -0.062681552 -0.11664638 -0.2911181 0.21971983 -3.2116639 0 502400 -3.2116644 -3.2116644 -0.18156122 -0.19327212 -0.16418508 -0.18722645 -3.2116644 0 502500 -3.2116645 -3.2116645 -0.0035622424 0.0033909343 0.023451386 -0.037529047 -3.2116645 0 502600 -3.2116645 -3.2116645 0.011218721 0.014216557 0.014467613 0.0049719946 -3.2116645 0 502700 -3.2116645 -3.2116645 -0.00060929827 -2.5827073e-06 -3.587473e-05 -0.0017894374 -3.2116645 0 502800 -3.2116645 -3.2116645 -0.00068119223 -0.00034420531 -0.0018328108 0.00013343944 -3.2116645 0 502834 -3.2116645 -3.2116645 0.0010258394 0.00084740341 0.00092247329 0.0013076414 -3.2116645 0 Loop time of 6.11903 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21165552001 -3.21166446926 -3.21166446926 Force two-norm initial, final = 0.00682451 2.62221e-06 Force max component initial, final = 0.00660551 1.89118e-06 Final line search alpha, max atom move = 1 1.89118e-06 Iterations, force evaluations = 567 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4899 | 5.4899 | 5.4899 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14322 | 0.14322 | 0.14322 | 0.0 | 2.34 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 0.02 Other | | 0.4844 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502834 -3.2115384 -3.2115384 0.47595059 -0.11055834 0.062099927 1.4763102 -3.2115384 0 502900 -3.2115393 -3.2115393 -0.042442458 -0.060568545 -0.021446799 -0.045312029 -3.2115393 0 503000 -3.2115394 -3.2115394 0.0026531648 0.0018220626 0.0024622864 0.0036751453 -3.2115394 0 503100 -3.2115394 -3.2115394 -0.00048066925 -5.3464237e-05 -0.00066864503 -0.00071989848 -3.2115394 0 503189 -3.2115394 -3.2115394 -7.55876e-08 3.1781802e-05 -3.2888877e-05 8.8031234e-07 -3.2115394 0 Loop time of 3.87674 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 = -3.21153839389 -3.21153935205 -3.21153935205 Force two-norm initial, final = 0.00220583 1.26441e-07 Force max component initial, final = 0.00213535 4.75724e-08 Final line search alpha, max atom move = 0.5 2.37862e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5064 | 3.5064 | 3.5064 | 0.0 | 90.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14874 | 0.14874 | 0.14874 | 0.0 | 3.84 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.02 Other | | 0.2207 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503189 -3.2116677 -3.2116677 -0.48966035 0.11346643 -0.065835094 -1.5166124 -3.2116677 0 503200 -3.2116684 -3.2116684 -0.4944632 -0.34696806 -0.90515012 -0.23127141 -3.2116684 0 503300 -3.2116687 -3.2116687 0.0090761228 0.0005122945 0.029595154 -0.0028790798 -3.2116687 0 503400 -3.2116687 -3.2116687 -0.0022435647 -0.0049938133 -0.0098339595 0.0080970788 -3.2116687 0 503500 -3.2116687 -3.2116687 4.6758673e-05 0.00026001713 2.4508025e-05 -0.00014424914 -3.2116687 0 503544 -3.2116687 -3.2116687 -9.9061288e-09 1.2777235e-06 -9.5242038e-07 -3.5502155e-07 -3.2116687 0 Loop time of 3.87851 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 = -3.21166772322 -3.21166874534 -3.21166874534 Force two-norm initial, final = 0.00226543 2.20963e-08 Force max component initial, final = 0.00219372 4.51293e-09 Final line search alpha, max atom move = 0.5 2.25647e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5159 | 3.5159 | 3.5159 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10798 | 0.10798 | 0.10798 | 0.0 | 2.78 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.02 Other | | 0.2536 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503544 -3.2120468 -3.2120468 -1.412106 0.35643023 -0.17014507 -4.422603 -3.2120468 0 503600 -3.2120549 -3.2120549 0.029814852 0.21058386 -0.087524528 -0.033614778 -3.2120549 0 503700 -3.2120556 -3.2120556 0.059857934 0.0015577344 0.15875422 0.019261844 -3.2120556 0 503800 -3.2120556 -3.2120556 0.0058745649 0.031399989 -0.00086199167 -0.012914303 -3.2120556 0 503900 -3.2120556 -3.2120556 -0.0071257863 0.00096157545 -0.011289467 -0.011049467 -3.2120556 0 504000 -3.2120556 -3.2120556 0.000936722 -0.0014367083 0.00058717938 0.003659695 -3.2120556 0 504070 -3.2120556 -3.2120556 -3.5626279e-05 -2.0953146e-05 0.00012836641 -0.0002142921 -3.2120556 0 Loop time of 5.77243 on 1 procs for 526 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21204675403 -3.21205564201 -3.21205564201 Force two-norm initial, final = 0.00660949 4.72533e-07 Force max component initial, final = 0.00639688 3.09952e-07 Final line search alpha, max atom move = 1 3.09952e-07 Iterations, force evaluations = 526 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1095 | 5.1095 | 5.1095 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10095 | 0.10095 | 0.10095 | 0.0 | 1.75 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.02 Other | | 0.5605 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504070 -3.2126835 -3.2126835 -2.3313138 0.5751121 -0.2865137 -7.2825399 -3.2126835 0 504100 -3.2127059 -3.2127059 0.17022144 0.054247491 0.16289161 0.29352523 -3.2127059 0 504200 -3.212708 -3.212708 0.019695727 0.017599748 0.060229003 -0.018741571 -3.212708 0 504300 -3.212708 -3.212708 -0.002745707 0.005675869 -0.013257044 -0.00065594599 -3.212708 0 504400 -3.2127081 -3.2127081 -0.0059365825 -0.0086823319 -0.0066007718 -0.0025266437 -3.2127081 0 504500 -3.2127081 -3.2127081 -0.0071499431 -0.0085403738 -0.0054945117 -0.0074149437 -3.2127081 0 504600 -3.2127081 -3.2127081 -3.8057721e-05 -6.5268502e-05 -8.4879423e-06 -4.0416719e-05 -3.2127081 0 504687 -3.2127081 -3.2127081 -6.9448563e-07 7.7165718e-07 -2.3967881e-06 -4.5832595e-07 -3.2127081 0 Loop time of 6.816 on 1 procs for 617 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 = -3.21268353131 -3.21270805461 -3.21270805461 Force two-norm initial, final = 0.0108837 7.19178e-09 Force max component initial, final = 0.0105323 3.46572e-09 Final line search alpha, max atom move = 1 3.46572e-09 Iterations, force evaluations = 617 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1626 | 6.1626 | 6.1626 | 0.0 | 90.41 Neigh | 0.017931 | 0.017931 | 0.017931 | 0.0 | 0.26 Comm | 0.081905 | 0.081905 | 0.081905 | 0.0 | 1.20 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0015965 | 0.0015965 | 0.0015965 | 0.0 | 0.02 Other | | 0.5517 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504687 -3.2135906 -3.2135906 -3.2607986 0.74512759 -0.40328257 -10.124241 -3.2135906 0 504700 -3.2136284 -3.2136284 -1.3891046 -1.0303952 -0.22458732 -2.9123314 -3.2136284 0 504800 -3.2136381 -3.2136381 0.19107013 0.59626989 0.17751294 -0.20057245 -3.2136381 0 504900 -3.2136387 -3.2136387 -0.03999284 0.0017543392 -0.10958173 -0.01215113 -3.2136387 0 505000 -3.2136387 -3.2136387 -0.0043595842 0.0085824015 -0.018143691 -0.0035174628 -3.2136387 0 505100 -3.2136387 -3.2136387 0.0092408724 0.01183284 0.0028169468 0.013072831 -3.2136387 0 505200 -3.2136387 -3.2136387 0.0018638305 0.0090069028 0.003902954 -0.0073183654 -3.2136387 0 505300 -3.2136387 -3.2136387 -0.0062702486 -0.008333031 -0.0038889076 -0.0065888072 -3.2136387 0 505400 -3.2136387 -3.2136387 0.00045095534 0.00059318953 0.00041924395 0.00034043254 -3.2136387 0 505419 -3.2136387 -3.2136387 1.1833172e-05 -1.1261342e-05 2.0432643e-05 2.6328216e-05 -3.2136387 0 Loop time of 8.076 on 1 procs for 732 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 = -3.21359063439 -3.21363869344 -3.21363869344 Force two-norm initial, final = 0.015125 2.34045e-07 Force max component initial, final = 0.0146393 4.79357e-08 Final line search alpha, max atom move = 0.5 2.39679e-08 Iterations, force evaluations = 732 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2889 | 7.2889 | 7.2889 | 0.0 | 90.25 Neigh | 0.0016189 | 0.0016189 | 0.0016189 | 0.0 | 0.02 Comm | 0.22627 | 0.22627 | 0.22627 | 0.0 | 2.80 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0017514 | 0.0017514 | 0.0017514 | 0.0 | 0.02 Other | | 0.5571 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505419 -3.2147832 -3.2147832 -4.1561275 0.92916785 -0.50819036 -12.88936 -3.2147832 0 505500 -3.2148614 -3.2148614 0.13082128 -0.17787818 -0.19260123 0.76294326 -3.2148614 0 505600 -3.2148623 -3.2148623 0.0086509431 0.092297654 -0.04229404 -0.024050785 -3.2148623 0 505700 -3.2148623 -3.2148623 0.00022372654 0.0041727073 -0.0039067761 0.00040524836 -3.2148623 0 505779 -3.2148623 -3.2148623 -2.4888678e-06 4.7523294e-06 -6.0972306e-06 -6.1217023e-06 -3.2148623 0 Loop time of 3.95659 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 = -3.21478318815 -3.21486229969 -3.21486229969 Force two-norm initial, final = 0.0192563 2.71627e-07 Force max component initial, final = 0.0186325 4.90177e-08 Final line search alpha, max atom move = 0.5 2.45089e-08 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6353 | 3.6353 | 3.6353 | 0.0 | 91.88 Neigh | 0.0015869 | 0.0015869 | 0.0015869 | 0.0 | 0.04 Comm | 0.084354 | 0.084354 | 0.084354 | 0.0 | 2.13 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.02 Other | | 0.2343 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505779 -3.2162755 -3.2162755 -5.039082 1.056297 -0.60399556 -15.569548 -3.2162755 0 505800 -3.21638 -3.21638 0.082615111 0.37764237 -0.016496329 -0.11330071 -3.21638 0 505900 -3.2163924 -3.2163924 -0.017142537 -0.10964347 -0.022194679 0.080410534 -3.2163924 0 506000 -3.2163926 -3.2163926 -0.032248826 -0.020782946 -0.031353468 -0.044610065 -3.2163926 0 506100 -3.2163926 -3.2163926 0.0088053929 0.014540838 0.032462217 -0.020586876 -3.2163926 0 506200 -3.2163926 -3.2163926 0.00019378293 -4.6416364e-06 0.00039072278 0.00019526763 -3.2163926 0 506300 -3.2163926 -3.2163926 3.5454629e-05 6.6416539e-05 6.7014735e-05 -2.7067388e-05 -3.2163926 0 506400 -3.2163926 -3.2163926 5.2184562e-07 1.2597776e-06 -2.7288362e-07 5.7864294e-07 -3.2163926 0 506495 -3.2163926 -3.2163926 -1.5149911e-10 5.2513524e-09 -4.9551706e-09 -7.5067917e-10 -3.2163926 0 Loop time of 7.87836 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 = -3.21627554021 -3.2163925806 -3.2163925806 Force two-norm initial, final = 0.0232569 1.41176e-11 Force max component initial, final = 0.0224993 7.58528e-12 Final line search alpha, max atom move = 0.5 3.79264e-12 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2186 | 7.2186 | 7.2186 | 0.0 | 91.63 Neigh | 0.0047929 | 0.0047929 | 0.0047929 | 0.0 | 0.06 Comm | 0.26628 | 0.26628 | 0.26628 | 0.0 | 3.38 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0017688 | 0.0017688 | 0.0017688 | 0.0 | 0.02 Other | | 0.3866 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 506495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506495 -3.2180751 -3.2180751 -5.8776224 1.123786 -0.68611145 -18.070542 -3.2180751 0 506500 -3.2181784 -3.2181784 1.5655398 0.47328528 6.3962891 -2.1729549 -3.2181784 0 506600 -3.2182303 -3.2182303 0.50494708 1.8115624 0.6987532 -0.99547431 -3.2182303 0 506700 -3.2182346 -3.2182346 0.14408286 0.071396458 -0.022150034 0.38300217 -3.2182346 0 506800 -3.2182347 -3.2182347 -0.006015857 0.045536256 0.0058966093 -0.069480437 -3.2182347 0 506900 -3.2182347 -3.2182347 -0.0016607 -0.0028381513 -0.0042930287 0.00214908 -3.2182347 0 507000 -3.2182347 -3.2182347 -0.0015300073 -0.0014461556 -0.0031851222 4.1255971e-05 -3.2182347 0 507100 -3.2182347 -3.2182347 0.0002644321 -0.00019743222 0.00045647749 0.00053425103 -3.2182347 0 507200 -3.2182347 -3.2182347 9.8473912e-09 -2.1264518e-07 2.125406e-07 2.9646756e-08 -3.2182347 0 507202 -3.2182347 -3.2182347 -1.2556989e-08 -1.9392747e-07 2.1449653e-07 -5.8240026e-08 -3.2182347 0 Loop time of 7.78612 on 1 procs for 707 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 = -3.21807510854 -3.21823470096 -3.21823470096 Force two-norm initial, final = 0.0269876 1.50872e-08 Force max component initial, final = 0.0261029 3.02982e-09 Final line search alpha, max atom move = 0.5 1.51491e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9553 | 6.9553 | 6.9553 | 0.0 | 89.33 Neigh | 0.03559 | 0.03559 | 0.03559 | 0.0 | 0.46 Comm | 0.24908 | 0.24908 | 0.24908 | 0.0 | 3.20 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.001761 | 0.001761 | 0.001761 | 0.0 | 0.02 Other | | 0.5441 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 507202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507202 -3.2201718 -3.2201718 -6.6001437 1.1070135 -0.71003534 -20.197409 -3.2201718 0 507300 -3.2203665 -3.2203665 -0.50768127 -1.3173584 -1.1913093 0.98562387 -3.2203665 0 507400 -3.2203733 -3.2203733 -0.01905314 -0.0076324194 -0.01161235 -0.03791465 -3.2203733 0 507500 -3.2203734 -3.2203734 -0.009697341 0.004780736 -0.021320568 -0.012552191 -3.2203734 0 507600 -3.2203734 -3.2203734 -0.00038841023 0.003901834 0.0069869944 -0.012054059 -3.2203734 0 507700 -3.2203734 -3.2203734 -6.5075921e-05 0.002536631 -0.00062007512 -0.0021117837 -3.2203734 0 507800 -3.2203734 -3.2203734 0.00016380653 0.0017080086 -0.0010040128 -0.00021257614 -3.2203734 0 507900 -3.2203734 -3.2203734 -0.00032293585 0.00079723411 -0.0023663171 0.00060027545 -3.2203734 0 508000 -3.2203734 -3.2203734 -0.0002189289 -0.00033731787 -0.00033703292 1.7564095e-05 -3.2203734 0 508100 -3.2203734 -3.2203734 3.9091775e-05 0.00011223122 0.00011667091 -0.0001116268 -3.2203734 0 508200 -3.2203734 -3.2203734 4.2955723e-06 -2.0061954e-05 -2.2496754e-05 5.5445425e-05 -3.2203734 0 508263 -3.2203734 -3.2203734 2.7129605e-08 -1.1588154e-06 2.0939883e-06 -8.5378408e-07 -3.2203734 0 Loop time of 11.7496 on 1 procs for 1061 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 = -3.22017180146 -3.22037344499 -3.22037344499 Force two-norm initial, final = 0.0301573 4.78369e-08 Force max component initial, final = 0.0291616 9.50438e-09 Final line search alpha, max atom move = 0.5 4.75219e-09 Iterations, force evaluations = 1061 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 89.20 Neigh | 0.037373 | 0.037373 | 0.037373 | 0.0 | 0.32 Comm | 0.28038 | 0.28038 | 0.28038 | 0.0 | 2.39 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.0025604 | 0.0025604 | 0.0025604 | 0.0 | 0.02 Other | | 0.9487 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 508263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508263 -3.2225197 -3.2225197 -7.132808 0.95868837 -0.66740495 -21.689707 -3.2225197 0 508300 -3.2227135 -3.2227135 1.2201386 2.1703548 1.9421682 -0.45210721 -3.2227135 0 508400 -3.2227537 -3.2227537 0.03956864 0.28973866 0.47175434 -0.64278709 -3.2227537 0 508500 -3.2227541 -3.2227541 -0.091403938 -0.13613472 -0.17400053 0.035923438 -3.2227541 0 508600 -3.2227541 -3.2227541 0.029355165 0.031252715 0.034017105 0.022795675 -3.2227541 0 508700 -3.2227541 -3.2227541 0.00031275045 0.0004738337 -0.00057723762 0.0010416553 -3.2227541 0 508800 -3.2227541 -3.2227541 -0.0013158394 -0.0009006429 -0.0023853801 -0.00066149525 -3.2227541 0 508900 -3.2227541 -3.2227541 4.0325508e-06 8.8193476e-05 -1.5165593e-07 -7.5944167e-05 -3.2227541 0 508968 -3.2227541 -3.2227541 -3.3956044e-07 5.3787143e-07 -2.5589649e-06 1.0024122e-06 -3.2227541 0 Loop time of 7.77465 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 = -3.22251971345 -3.22275414267 -3.22275414267 Force two-norm initial, final = 0.0323751 4.4161e-09 Force max component initial, final = 0.0313003 3.69113e-09 Final line search alpha, max atom move = 0.5 1.84557e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.822 | 6.822 | 6.822 | 0.0 | 87.75 Neigh | 0.020187 | 0.020187 | 0.020187 | 0.0 | 0.26 Comm | 0.21619 | 0.21619 | 0.21619 | 0.0 | 2.78 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0016403 | 0.0016403 | 0.0016403 | 0.0 | 0.02 Other | | 0.7144 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 508968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508968 -3.2250127 -3.2250127 -7.3058221 0.63307357 -0.4975243 -22.053016 -3.2250127 0 509000 -3.2252408 -3.2252408 0.80979968 -0.023789104 1.2546516 1.1985366 -3.2252408 0 509100 -3.2252538 -3.2252538 -0.87567502 -0.6568955 -1.1420377 -0.82809191 -3.2252538 0 509200 -3.2252564 -3.2252564 0.057753143 0.14541851 0.1399152 -0.11207428 -3.2252564 0 509300 -3.2252565 -3.2252565 0.026423676 -0.04033419 0.058697826 0.060907391 -3.2252565 0 509400 -3.2252566 -3.2252566 -0.010263952 -0.019551846 -0.058005313 0.046765304 -3.2252566 0 509500 -3.2252566 -3.2252566 -0.010604307 -0.0045162054 -0.010753072 -0.016543645 -3.2252566 0 509600 -3.2252566 -3.2252566 0.0003879544 0.00091875515 0.00075459657 -0.00050948854 -3.2252566 0 509700 -3.2252566 -3.2252566 -4.2169435e-05 -2.2524273e-05 -9.5885641e-05 -8.0983916e-06 -3.2252566 0 509800 -3.2252566 -3.2252566 2.3549658e-05 2.8237774e-05 2.6024262e-05 1.6386937e-05 -3.2252566 0 509856 -3.2252566 -3.2252566 5.9254427e-07 8.8162942e-07 4.0411911e-07 4.9188428e-07 -3.2252566 0 Loop time of 9.84653 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22501265277 -3.22525657185 -3.22525657185 Force two-norm initial, final = 0.0329094 1.63251e-09 Force max component initial, final = 0.0318079 1.27079e-09 Final line search alpha, max atom move = 1 1.27079e-09 Iterations, force evaluations = 888 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8266 | 8.8266 | 8.8266 | 0.0 | 89.64 Neigh | 0.022657 | 0.022657 | 0.022657 | 0.0 | 0.23 Comm | 0.26318 | 0.26318 | 0.26318 | 0.0 | 2.67 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.00226 | 0.00226 | 0.00226 | 0.0 | 0.02 Other | | 0.7314 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509856 -3.2274556 -3.2274556 -6.9487506 0.082589732 -0.14575233 -20.783089 -3.2274556 0 509900 -3.2276517 -3.2276517 0.010910349 0.77226818 -0.47922064 -0.26031649 -3.2276517 0 510000 -3.2276658 -3.2276658 0.22448014 -0.049854591 0.12667573 0.59661928 -3.2276658 0 510100 -3.227671 -3.227671 0.085169813 0.061011487 0.046259318 0.14823863 -3.227671 0 510200 -3.2276718 -3.2276718 0.017027689 0.010179986 0.014321125 0.026581955 -3.2276718 0 510300 -3.2276718 -3.2276718 -0.0044253966 -0.018045608 0.020757219 -0.0159878 -3.2276718 0 510400 -3.2276718 -3.2276718 -0.0068499717 -0.00011737676 -0.01426713 -0.0061654083 -3.2276718 0 510500 -3.2276718 -3.2276718 0.00019275651 -0.00075037656 0.00098472783 0.00034391827 -3.2276718 0 510562 -3.2276718 -3.2276718 -1.2530593e-07 -9.7309222e-08 -7.67964e-08 -2.0181216e-07 -3.2276718 0 Loop time of 7.83317 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22745559974 -3.22767183796 -3.22767183796 Force two-norm initial, final = 0.0310107 2.32047e-08 Force max component initial, final = 0.0299608 4.67089e-09 Final line search alpha, max atom move = 0.5 2.33545e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.981 | 6.981 | 6.981 | 0.0 | 89.12 Neigh | 0.056752 | 0.056752 | 0.056752 | 0.0 | 0.72 Comm | 0.20078 | 0.20078 | 0.20078 | 0.0 | 2.56 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.017998 | 0.017998 | 0.017998 | 0.0 | 0.23 Other | | 0.5764 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 510562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510562 -3.2295566 -3.2295566 -5.8644533 -0.71223352 0.42981269 -17.310939 -3.2295566 0 510600 -3.2296993 -3.2296993 0.52994951 -1.142065 1.7988078 0.93310579 -3.2296993 0 510700 -3.2297042 -3.2297042 -0.13565565 -0.22066162 -0.20656025 0.020254934 -3.2297042 0 510800 -3.2297044 -3.2297044 -0.009878367 -0.011272005 -0.011592489 -0.0067706075 -3.2297044 0 510900 -3.2297044 -3.2297044 -0.0020556369 -0.0019276578 -0.0021702348 -0.002069018 -3.2297044 0 511000 -3.2297044 -3.2297044 -0.00030205253 -0.00029325717 -0.00019655715 -0.00041634327 -3.2297044 0 511100 -3.2297044 -3.2297044 -1.3738693e-06 -1.7157784e-06 -2.1003622e-06 -3.0546742e-07 -3.2297044 0 511200 -3.2297044 -3.2297044 -2.6536975e-09 9.9179955e-09 1.9548936e-10 -1.8074577e-08 -3.2297044 0 511268 -3.2297044 -3.2297044 -8.3880561e-12 1.0066834e-10 -1.2635565e-10 5.2313681e-13 -3.2297044 0 Loop time of 7.81184 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22955657744 -3.22970444031 -3.22970444031 Force two-norm initial, final = 0.0258675 3.54828e-12 Force max component initial, final = 0.0249438 8.80698e-13 Final line search alpha, max atom move = 0.5 4.40349e-13 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1007 | 7.1007 | 7.1007 | 0.0 | 90.90 Neigh | 0.017905 | 0.017905 | 0.017905 | 0.0 | 0.23 Comm | 0.1553 | 0.1553 | 0.1553 | 0.0 | 1.99 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0015583 | 0.0015583 | 0.0015583 | 0.0 | 0.02 Other | | 0.5361 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511268 -3.2309723 -3.2309723 -3.9099983 -1.6589536 1.2655794 -11.336621 -3.2309723 0 511300 -3.2310312 -3.2310312 -0.12808173 -0.33579346 0.24014649 -0.28859821 -3.2310312 0 511400 -3.2310341 -3.2310341 0.19393002 -0.047626038 0.094073676 0.53534241 -3.2310341 0 511500 -3.2310343 -3.2310343 0.012825739 0.047914236 0.0054899105 -0.01492693 -3.2310343 0 511600 -3.2310343 -3.2310343 -0.01960224 -0.026296176 -0.0028320029 -0.029678543 -3.2310343 0 511700 -3.2310343 -3.2310343 0.00059181537 0.0014748747 0.0015228081 -0.0012222367 -3.2310343 0 511800 -3.2310343 -3.2310343 2.2904674e-06 -1.6306878e-06 0.00010230322 -9.3801129e-05 -3.2310343 0 511803 -3.2310343 -3.2310343 8.5943659e-05 0.00050876658 9.9844508e-05 -0.00035078011 -3.2310343 0 Loop time of 5.85986 on 1 procs for 535 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23097226979 -3.23103432417 -3.23103432417 Force two-norm initial, final = 0.0171955 9.0753e-07 Force max component initial, final = 0.0163293 7.32644e-07 Final line search alpha, max atom move = 1 7.32644e-07 Iterations, force evaluations = 535 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1344 | 5.1344 | 5.1344 | 0.0 | 87.62 Neigh | 0.017837 | 0.017837 | 0.017837 | 0.0 | 0.30 Comm | 0.12543 | 0.12543 | 0.12543 | 0.0 | 2.14 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.02 Other | | 0.5808 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511803 -3.2314375 -3.2314375 -1.3021101 -2.6087889 2.2071294 -3.5046708 -3.2314375 0 511900 -3.2314435 -3.2314435 0.0034637268 -0.0089915401 0.0060890223 0.013293698 -3.2314435 0 512000 -3.2314435 -3.2314435 -0.003589594 -0.00025385176 -0.0039549943 -0.0065599359 -3.2314435 0 512100 -3.2314435 -3.2314435 0.0005725023 0.00069371182 0.00057100647 0.00045278861 -3.2314435 0 512158 -3.2314435 -3.2314435 -1.1505061e-08 -3.1743131e-08 2.0664749e-07 -2.0941955e-07 -3.2314435 0 Loop time of 3.89089 on 1 procs for 355 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 = -3.23143749399 -3.23144348197 -3.23144348197 Force two-norm initial, final = 0.0071861 2.13266e-08 Force max component initial, final = 0.00504697 4.68223e-09 Final line search alpha, max atom move = 0.5 2.34111e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.513 | 3.513 | 3.513 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050738 | 0.050738 | 0.050738 | 0.0 | 1.30 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.00 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.02 Other | | 0.3263 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512158 -3.2309183 -3.2309183 1.4566805 -3.3527118 3.0362967 4.6864566 -3.2309183 0 512200 -3.2309283 -3.2309283 -0.53974659 -0.44942784 -0.6091618 -0.56065015 -3.2309283 0 512300 -3.2309287 -3.2309287 0.016063605 0.051636605 0.022571484 -0.026017275 -3.2309287 0 512400 -3.2309288 -3.2309288 0.0046000579 0.0012392075 0.0051139044 0.0074470616 -3.2309288 0 512500 -3.2309288 -3.2309288 -0.0037235569 -0.0012049876 -0.012821451 0.0028557681 -3.2309288 0 512600 -3.2309288 -3.2309288 -0.0003275937 -0.00029214831 -0.00022757721 -0.00046305557 -3.2309288 0 Loop time of 4.84455 on 1 procs for 442 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23091825889 -3.23092875539 -3.23092875539 Force two-norm initial, final = 0.00956156 9.18138e-07 Force max component initial, final = 0.00674834 6.66762e-07 Final line search alpha, max atom move = 1 6.66762e-07 Iterations, force evaluations = 442 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3704 | 4.3704 | 4.3704 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15714 | 0.15714 | 0.15714 | 0.0 | 3.24 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.02 Other | | 0.3159 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512600 -3.2296398 -3.2296398 3.7648762 -3.7438174 3.559989 11.478457 -3.2296398 0 512700 -3.2296974 -3.2296974 0.0062213545 0.072998147 -0.042526891 -0.011807193 -3.2296974 0 512800 -3.2296976 -3.2296976 -0.019098883 0.044965199 -0.052090595 -0.050171254 -3.2296976 0 512900 -3.2296976 -3.2296976 -0.00054394183 0.0044663363 0.0013483815 -0.0074465432 -3.2296976 0 513000 -3.2296976 -3.2296976 -0.00059383625 0.00096067123 -0.0018904287 -0.00085175124 -3.2296976 0 513026 -3.2296976 -3.2296976 5.6798006e-05 0.00013782267 -7.5287252e-05 0.0001078586 -3.2296976 0 Loop time of 4.69891 on 1 procs for 426 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 = -3.22963975931 -3.22969761529 -3.22969761529 Force two-norm initial, final = 0.0186886 3.39069e-07 Force max component initial, final = 0.0165299 1.98553e-07 Final line search alpha, max atom move = 0.5 9.92766e-08 Iterations, force evaluations = 426 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2443 | 4.2443 | 4.2443 | 0.0 | 90.33 Neigh | 0.035858 | 0.035858 | 0.035858 | 0.0 | 0.76 Comm | 0.071257 | 0.071257 | 0.071257 | 0.0 | 1.52 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.017257 | 0.017257 | 0.017257 | 0.0 | 0.37 Other | | 0.3301 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 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 : 513026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513026 -3.2279488 -3.2279488 5.2218541 -3.7720661 3.6909257 15.746703 -3.2279488 0 513100 -3.2280502 -3.2280502 1.0631214 1.432093 0.94787558 0.80939562 -3.2280502 0 513200 -3.2280537 -3.2280537 0.21729735 -0.089861975 0.26270214 0.47905189 -3.2280537 0 513300 -3.228054 -3.228054 0.020482658 -0.048097781 0.0039966765 0.10554908 -3.228054 0 513400 -3.2280541 -3.2280541 -0.0035282797 -0.0030181022 -0.014362759 0.0067960221 -3.2280541 0 513500 -3.2280541 -3.2280541 0.0095081126 0.014624303 0.013342347 0.00055768829 -3.2280541 0 513600 -3.2280541 -3.2280541 -0.0029124306 -0.0026026269 -0.001338745 -0.0047959199 -3.2280541 0 513700 -3.2280541 -3.2280541 0.00011764744 -0.0006126742 0.0002756261 0.00068999043 -3.2280541 0 513737 -3.2280541 -3.2280541 2.8276244e-07 4.1035372e-06 -4.0483213e-05 3.7227963e-05 -3.2280541 0 Loop time of 7.79037 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 = -3.2279488452 -3.22805414933 -3.22805414933 Force two-norm initial, final = 0.0247116 1.14756e-07 Force max component initial, final = 0.0226812 5.83221e-08 Final line search alpha, max atom move = 0.5 2.9161e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1067 | 7.1067 | 7.1067 | 0.0 | 91.22 Neigh | 0.020183 | 0.020183 | 0.020183 | 0.0 | 0.26 Comm | 0.069602 | 0.069602 | 0.069602 | 0.0 | 0.89 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0016127 | 0.0016127 | 0.0016127 | 0.0 | 0.02 Other | | 0.592 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 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 : 513737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513737 -3.2261547 -3.2261547 5.8069171 -3.4885424 3.4907036 17.41859 -3.2261547 0 513800 -3.2262756 -3.2262756 0.47882982 0.27446386 -0.062308933 1.2243345 -3.2262756 0 513900 -3.2262803 -3.2262803 0.0012473938 0.33232375 0.28736943 -0.61595101 -3.2262803 0 514000 -3.2262811 -3.2262811 -0.061011441 -0.1095159 -0.086345127 0.012826704 -3.2262811 0 514100 -3.2262812 -3.2262812 0.038493765 0.041078482 0.034094612 0.040308199 -3.2262812 0 514200 -3.2262812 -3.2262812 0.0026726947 0.0036277313 0.0039174945 0.00047285817 -3.2262812 0 514300 -3.2262812 -3.2262812 -8.3972032e-06 -3.2264316e-05 6.2778823e-05 -5.5706116e-05 -3.2262812 0 514400 -3.2262812 -3.2262812 -8.424291e-07 -6.1162149e-08 -2.236135e-07 -2.2425116e-06 -3.2262812 0 514500 -3.2262812 -3.2262812 1.2069386e-09 -6.9052445e-08 5.1672444e-08 2.1000817e-08 -3.2262812 0 514567 -3.2262812 -3.2262812 2.5622796e-09 -1.3979806e-10 -4.2054865e-09 1.2032123e-08 -3.2262812 0 Loop time of 9.08474 on 1 procs for 830 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 = -3.22615465241 -3.22628118507 -3.22628118507 Force two-norm initial, final = 0.0269552 2.77613e-11 Force max component initial, final = 0.0250967 1.73348e-11 Final line search alpha, max atom move = 1 1.73348e-11 Iterations, force evaluations = 830 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2451 | 8.2451 | 8.2451 | 0.0 | 90.76 Neigh | 0.037298 | 0.037298 | 0.037298 | 0.0 | 0.41 Comm | 0.17372 | 0.17372 | 0.17372 | 0.0 | 1.91 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0018723 | 0.0018723 | 0.0018723 | 0.0 | 0.02 Other | | 0.6265 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514567 -3.2244643 -3.2244643 5.679122 -3.0416329 3.0780046 17.000994 -3.2244643 0 514600 -3.2245766 -3.2245766 0.42138804 0.30687055 2.3387274 -1.3814338 -3.2245766 0 514700 -3.2245838 -3.2245838 0.10787198 0.22000802 0.16252582 -0.058917908 -3.2245838 0 514800 -3.224584 -3.224584 0.014248703 0.0049915861 0.0042857494 0.033468774 -3.224584 0 514900 -3.224584 -3.224584 0.0078501585 0.017436578 0.016277775 -0.010163878 -3.224584 0 515000 -3.224584 -3.224584 -0.0027470762 -0.0044880096 -0.00086497795 -0.002888241 -3.224584 0 515100 -3.224584 -3.224584 -0.00076244056 -0.0011887803 -0.00046599607 -0.00063254531 -3.224584 0 515200 -3.224584 -3.224584 -0.0001360665 -8.8227397e-05 -0.00019636628 -0.00012360581 -3.224584 0 515273 -3.224584 -3.224584 -1.0795424e-07 1.7542855e-06 -2.3896085e-06 3.1146025e-07 -3.224584 0 Loop time of 7.81721 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 = -3.224464284 -3.22458399947 -3.22458399947 Force two-norm initial, final = 0.0261244 1.18186e-07 Force max component initial, final = 0.0245032 2.36199e-08 Final line search alpha, max atom move = 0.5 1.18099e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0814 | 7.0814 | 7.0814 | 0.0 | 90.59 Neigh | 0.037313 | 0.037313 | 0.037313 | 0.0 | 0.48 Comm | 0.18832 | 0.18832 | 0.18832 | 0.0 | 2.41 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0017478 | 0.0017478 | 0.0017478 | 0.0 | 0.02 Other | | 0.5082 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515273 -3.2229921 -3.2229921 5.080858 -2.5215074 2.5571302 15.206951 -3.2229921 0 515300 -3.2230801 -3.2230801 -0.26287274 -0.30834754 0.26503598 -0.74530664 -3.2230801 0 515400 -3.2230877 -3.2230877 -0.074415129 -0.15199641 -0.079800063 0.0085510806 -3.2230877 0 515500 -3.223088 -3.223088 -0.0076469594 0.0003875628 0.00011708885 -0.02344553 -3.223088 0 515600 -3.223088 -3.223088 -0.01753591 -0.0029968303 -0.026306968 -0.023303933 -3.223088 0 515700 -3.223088 -3.223088 0.00091201058 -0.003007416 -0.0018390378 0.0075824855 -3.223088 0 515800 -3.223088 -3.223088 -0.003894513 -0.0087711945 -0.0018643835 -0.001047961 -3.223088 0 515900 -3.223088 -3.223088 -0.00012883659 -4.4075034e-05 -0.00011150914 -0.0002309256 -3.223088 0 515979 -3.223088 -3.223088 -7.9222125e-09 1.3550252e-07 -2.5853173e-07 9.9262572e-08 -3.223088 0 Loop time of 7.81288 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 = -3.22299208918 -3.22308804044 -3.22308804044 Force two-norm initial, final = 0.0232682 1.7529e-08 Force max component initial, final = 0.0219249 3.87028e-09 Final line search alpha, max atom move = 0.5 1.93514e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0108 | 7.0108 | 7.0108 | 0.0 | 89.73 Neigh | 0.053716 | 0.053716 | 0.053716 | 0.0 | 0.69 Comm | 0.18475 | 0.18475 | 0.18475 | 0.0 | 2.36 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.0016623 | 0.0016623 | 0.0016623 | 0.0 | 0.02 Other | | 0.5617 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515979 -3.2217937 -3.2217937 4.2176042 -1.9652095 2.0132068 12.604815 -3.2217937 0 516000 -3.2218543 -3.2218543 -0.27742375 -0.0050911404 1.0871805 -1.9143606 -3.2218543 0 516100 -3.2218601 -3.2218601 0.0097430241 -0.065364758 0.02723961 0.06735422 -3.2218601 0 516200 -3.2218602 -3.2218602 0.0074190962 -0.0025735448 0.001972191 0.022858643 -3.2218602 0 516300 -3.2218602 -3.2218602 -0.00899681 -0.018426535 -0.0032288401 -0.005335055 -3.2218602 0 516400 -3.2218602 -3.2218602 -0.00052105984 -0.00081358617 -0.00098045007 0.00023085671 -3.2218602 0 516500 -3.2218602 -3.2218602 4.0350285e-05 4.2061508e-05 3.2727162e-05 4.6262186e-05 -3.2218602 0 516600 -3.2218602 -3.2218602 -3.2320914e-07 2.1394862e-07 -8.8447443e-08 -1.0951286e-06 -3.2218602 0 516679 -3.2218602 -3.2218602 -1.1427735e-08 -5.0003007e-08 -2.0433081e-08 3.6152883e-08 -3.2218602 0 Loop time of 7.68427 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22179374877 -3.22186018871 -3.22186018871 Force two-norm initial, final = 0.0192312 9.50258e-11 Force max component initial, final = 0.0181789 7.21378e-11 Final line search alpha, max atom move = 1 7.21378e-11 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.949 | 6.949 | 6.949 | 0.0 | 90.43 Neigh | 0.019409 | 0.019409 | 0.019409 | 0.0 | 0.25 Comm | 0.18359 | 0.18359 | 0.18359 | 0.0 | 2.39 Output | 0.016508 | 0.016508 | 0.016508 | 0.0 | 0.21 Modify | 0.03414 | 0.03414 | 0.03414 | 0.0 | 0.44 Other | | 0.4816 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516679 -3.2208921 -3.2208921 3.210091 -1.4276771 1.4737076 9.5842425 -3.2208921 0 516700 -3.2209267 -3.2209267 1.33743 2.7676748 1.7609902 -0.5163751 -3.2209267 0 516800 -3.2209309 -3.2209309 0.013733382 0.023921333 0.03364565 -0.016366837 -3.2209309 0 516900 -3.220931 -3.220931 -0.006578242 -0.0033708174 -0.00012499502 -0.016238914 -3.220931 0 517000 -3.220931 -3.220931 -0.0040311521 -0.0065292763 -0.0043432808 -0.0012208993 -3.220931 0 517100 -3.220931 -3.220931 -3.7373126e-05 2.9813079e-05 -6.5819844e-05 -7.6112614e-05 -3.220931 0 517200 -3.220931 -3.220931 -1.7164051e-05 -2.8034786e-05 2.0137199e-05 -4.3594566e-05 -3.220931 0 517300 -3.220931 -3.220931 -5.7916406e-07 -1.3146691e-06 4.9961446e-07 -9.2243759e-07 -3.220931 0 517386 -3.220931 -3.220931 5.5103297e-10 -1.8127879e-09 3.7030504e-09 -2.3716364e-10 -3.220931 0 Loop time of 7.75647 on 1 procs for 707 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 = -3.22089209965 -3.22093096765 -3.22093096765 Force two-norm initial, final = 0.0145942 6.10926e-11 Force max component initial, final = 0.0138263 1.19834e-11 Final line search alpha, max atom move = 0.5 5.99169e-12 Iterations, force evaluations = 707 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9216 | 6.9216 | 6.9216 | 0.0 | 89.24 Neigh | 0.035763 | 0.035763 | 0.035763 | 0.0 | 0.46 Comm | 0.29387 | 0.29387 | 0.29387 | 0.0 | 3.79 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.0017474 | 0.0017474 | 0.0017474 | 0.0 | 0.02 Other | | 0.5032 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517386 -3.2202941 -3.2202941 2.1446974 -0.91141075 0.95737318 6.3881296 -3.2202941 0 517400 -3.2203086 -3.2203086 -0.92465493 -1.4770846 -0.58881511 -0.70806504 -3.2203086 0 517500 -3.2203112 -3.2203112 0.26750026 0.10627902 0.53276683 0.16345493 -3.2203112 0 517600 -3.2203116 -3.2203116 0.015545062 -0.089147809 0.076652733 0.059130261 -3.2203116 0 517700 -3.2203116 -3.2203116 -0.0078085016 0.0083310177 -0.022464232 -0.0092922902 -3.2203116 0 517800 -3.2203116 -3.2203116 0.019132494 0.019262883 0.018194971 0.019939628 -3.2203116 0 517900 -3.2203116 -3.2203116 -0.0011391766 0.0012723492 -0.0091490866 0.0044592077 -3.2203116 0 518000 -3.2203116 -3.2203116 -0.0032614787 -0.0017698549 -0.0013189899 -0.0066955913 -3.2203116 0 518100 -3.2203116 -3.2203116 -0.00037715984 -0.00027465854 0.0001600888 -0.0010169098 -3.2203116 0 518200 -3.2203116 -3.2203116 -2.901026e-05 -8.043968e-05 1.2954581e-05 -1.9545682e-05 -3.2203116 0 518300 -3.2203116 -3.2203116 -3.8114491e-05 -9.2638223e-05 8.6575368e-05 -0.00010828062 -3.2203116 0 518400 -3.2203116 -3.2203116 -2.8440549e-06 1.2422477e-06 1.0988369e-06 -1.0873249e-05 -3.2203116 0 518443 -3.2203116 -3.2203116 -1.1622274e-10 -1.9790723e-09 -1.1718921e-08 1.3349325e-08 -3.2203116 0 Loop time of 11.6454 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22029409065 -3.22031161022 -3.22031161022 Force two-norm initial, final = 0.00971319 2.89227e-09 Force max component initial, final = 0.00921748 7.84371e-10 Final line search alpha, max atom move = 0.5 3.92185e-10 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.59 | 10.59 | 10.59 | 0.0 | 90.93 Neigh | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.01 Comm | 0.23451 | 0.23451 | 0.23451 | 0.0 | 2.01 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.055244 | 0.055244 | 0.055244 | 0.0 | 0.47 Other | | 0.7642 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518443 -3.2200004 -3.2200004 1.0458305 -0.45505015 0.45868843 3.1338531 -3.2200004 0 518500 -3.2200046 -3.2200046 -0.027605521 -0.019328643 -0.1024749 0.038986981 -3.2200046 0 518600 -3.2200047 -3.2200047 0.022288546 0.0039224607 0.026618722 0.036324456 -3.2200047 0 518700 -3.2200047 -3.2200047 -0.004836731 -0.011008429 0.0014893483 -0.004991112 -3.2200047 0 518798 -3.2200047 -3.2200047 2.0440715e-07 2.7698167e-06 -1.6287225e-07 -1.993723e-06 -3.2200047 0 Loop time of 3.91781 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 = -3.22000042102 -3.22000473125 -3.22000473125 Force two-norm initial, final = 0.0047655 2.32678e-07 Force max component initial, final = 0.00452251 5.13608e-08 Final line search alpha, max atom move = 0.5 2.56804e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5271 | 3.5271 | 3.5271 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11607 | 0.11607 | 0.11607 | 0.0 | 2.96 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.02 Other | | 0.2737 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518798 -3.2200102 -3.2200102 -0.0070593909 0.013396763 -0.0018416958 -0.03273324 -3.2200102 0 518800 -3.2200102 -3.2200102 -0.0064423026 -0.010995046 -0.0078628784 -0.00046898335 -3.2200102 0 518900 -3.2200102 -3.2200102 -0.0017395494 -0.0030591802 -0.0019026321 -0.00025683584 -3.2200102 0 519000 -3.2200102 -3.2200102 -6.5401841e-05 5.8338741e-05 -4.270926e-05 -0.000211835 -3.2200102 0 519100 -3.2200102 -3.2200102 1.354686e-06 1.7290974e-06 1.8734818e-06 4.6147894e-07 -3.2200102 0 519153 -3.2200102 -3.2200102 3.3128889e-09 5.4980888e-09 1.4011968e-09 3.0393811e-09 -3.2200102 0 Loop time of 3.8778 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 = -3.22001024342 -3.22001024416 -3.22001024416 Force two-norm initial, final = 5.35126e-05 1.91198e-10 Force max component initial, final = 4.72412e-05 4.6653e-11 Final line search alpha, max atom move = 0.5 2.33265e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4257 | 3.4257 | 3.4257 | 0.0 | 88.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16503 | 0.16503 | 0.16503 | 0.0 | 4.26 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.02 Other | | 0.2861 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519153 -3.2203235 -3.2203235 -1.07373 0.45034729 -0.46233118 -3.2092062 -3.2203235 0 519200 -3.2203279 -3.2203279 -0.018467026 -0.032875267 -0.071312849 0.048787039 -3.2203279 0 519300 -3.220328 -3.220328 -0.0038364635 -0.0025594819 0.0075467632 -0.016496672 -3.220328 0 519400 -3.220328 -3.220328 0.00046066916 -0.00056392986 0.00014851597 0.0017974214 -3.220328 0 519500 -3.220328 -3.220328 -7.6025424e-06 3.2784263e-06 -4.7651947e-06 -2.1320859e-05 -3.220328 0 519600 -3.220328 -3.220328 -1.9624615e-05 -1.5305199e-05 -2.6845405e-05 -1.6723241e-05 -3.220328 0 519700 -3.220328 -3.220328 4.0209219e-07 2.1464912e-07 7.4432868e-07 2.4729878e-07 -3.220328 0 519755 -3.220328 -3.220328 1.8890959e-07 2.7214376e-07 1.2671465e-07 1.6787035e-07 -3.220328 0 Loop time of 6.58048 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22032348312 -3.22032804267 -3.22032804267 Force two-norm initial, final = 0.0048703 5.37914e-10 Force max component initial, final = 0.00463158 3.9273e-10 Final line search alpha, max atom move = 1 3.9273e-10 Iterations, force evaluations = 602 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9866 | 5.9866 | 5.9866 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1824 | 0.1824 | 0.1824 | 0.0 | 2.77 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0014508 | 0.0014508 | 0.0014508 | 0.0 | 0.02 Other | | 0.4098 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519755 -3.2209407 -3.2209407 -2.0785632 0.8738908 -0.9105468 -6.1990335 -3.2209407 0 519800 -3.2209574 -3.2209574 0.73667642 1.4222878 0.54778849 0.23995294 -3.2209574 0 519900 -3.2209582 -3.2209582 0.0039243167 0.001094049 0.009752298 0.00092660311 -3.2209582 0 520000 -3.2209582 -3.2209582 -0.0053579898 -0.0062369053 -0.0030901914 -0.0067468728 -3.2209582 0 520100 -3.2209582 -3.2209582 0.00039076281 2.561199e-05 0.00083378247 0.00031289398 -3.2209582 0 520124 -3.2209582 -3.2209582 3.9258546e-06 1.0350828e-05 2.6071478e-06 -1.1804117e-06 -3.2209582 0 Loop time of 4.03282 on 1 procs for 369 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22094066736 -3.22095816409 -3.22095816409 Force two-norm initial, final = 0.00941715 6.34636e-08 Force max component initial, final = 0.00894588 1.4935e-08 Final line search alpha, max atom move = 0.5 7.46748e-09 Iterations, force evaluations = 369 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6614 | 3.6614 | 3.6614 | 0.0 | 90.79 Neigh | 0.017844 | 0.017844 | 0.017844 | 0.0 | 0.44 Comm | 0.10093 | 0.10093 | 0.10093 | 0.0 | 2.50 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.02 Other | | 0.2517 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520124 -3.2218602 -3.2218602 -3.0294997 1.3118352 -1.3596817 -9.0406525 -3.2218602 0 520200 -3.2218973 -3.2218973 0.0028600438 -0.17795427 0.10347402 0.083060379 -3.2218973 0 520300 -3.221898 -3.221898 0.0074055979 0.0050654976 0.017689453 -0.00053815726 -3.221898 0 520400 -3.221898 -3.221898 0.00031143416 0.00036785596 -0.0012508238 0.0018172704 -3.221898 0 520483 -3.221898 -3.221898 -9.8150513e-05 -0.00015728826 5.244452e-06 -0.00014240773 -3.221898 0 Loop time of 3.9643 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 = -3.22186020348 -3.22189803647 -3.22189803647 Force two-norm initial, final = 0.0137496 3.39534e-07 Force max component initial, final = 0.0130447 2.26897e-07 Final line search alpha, max atom move = 0.5 1.13448e-07 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4747 | 3.4747 | 3.4747 | 0.0 | 87.65 Neigh | 0.0015981 | 0.0015981 | 0.0015981 | 0.0 | 0.04 Comm | 0.13338 | 0.13338 | 0.13338 | 0.0 | 3.36 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.02 Other | | 0.3536 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520483 -3.2230729 -3.2230729 -3.8996842 1.7377209 -1.8116605 -11.625113 -3.2230729 0 520500 -3.2231272 -3.2231272 -1.3831399 -4.9992648 1.7735892 -0.92374417 -3.2231272 0 520600 -3.2231346 -3.2231346 0.010251059 -0.68179937 -0.046954189 0.75950673 -3.2231346 0 520700 -3.2231361 -3.2231361 0.15782884 0.28865467 0.064397816 0.12043405 -3.2231361 0 520800 -3.2231363 -3.2231363 -0.014831455 -0.018155846 0.037938606 -0.064277124 -3.2231363 0 520900 -3.2231363 -3.2231363 -0.029888388 -0.04651765 -0.027061583 -0.01608593 -3.2231363 0 521000 -3.2231363 -3.2231363 -0.0051693279 -0.0084504183 -0.0051581438 -0.0018994215 -3.2231363 0 521100 -3.2231363 -3.2231363 -0.0019635895 -0.0017215101 -0.0053020652 0.001132807 -3.2231363 0 521200 -3.2231363 -3.2231363 -0.0017504039 -0.0029815204 -0.0023328767 6.3185371e-05 -3.2231363 0 521300 -3.2231363 -3.2231363 -0.00056005055 -0.00031287746 -0.00046976023 -0.00089751395 -3.2231363 0 521400 -3.2231363 -3.2231363 -1.8177523e-05 9.9424067e-05 0.00012943187 -0.00028338851 -3.2231363 0 521500 -3.2231363 -3.2231363 4.1391178e-05 5.98894e-05 6.3305031e-05 9.791039e-07 -3.2231363 0 521538 -3.2231363 -3.2231363 9.6848914e-08 3.6129311e-07 3.4052897e-07 -4.1127533e-07 -3.2231363 0 Loop time of 11.5845 on 1 procs for 1055 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 = -3.22307287289 -3.22313634126 -3.22313634126 Force two-norm initial, final = 0.0177059 1.92484e-09 Force max component initial, final = 0.0167703 5.93313e-10 Final line search alpha, max atom move = 0.5 2.96656e-10 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.387 | 10.387 | 10.387 | 0.0 | 89.66 Neigh | 0.019476 | 0.019476 | 0.019476 | 0.0 | 0.17 Comm | 0.34094 | 0.34094 | 0.34094 | 0.0 | 2.94 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.0025277 | 0.0025277 | 0.0025277 | 0.0 | 0.02 Other | | 0.8341 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521538 -3.2245514 -3.2245514 -4.6062329 2.1907241 -2.2513839 -13.758039 -3.2245514 0 521600 -3.2246355 -3.2246355 0.15117045 0.015470825 -0.12174558 0.55978612 -3.2246355 0 521700 -3.22464 -3.22464 0.18162218 0.2380878 0.36125918 -0.054480447 -3.22464 0 521800 -3.224641 -3.224641 -0.0070093038 0.029273827 0.16700012 -0.21730186 -3.224641 0 521900 -3.2246415 -3.2246415 0.059279438 0.0012342332 -0.048093443 0.22469752 -3.2246415 0 522000 -3.2246416 -3.2246416 0.0044125005 0.0085428538 0.003468011 0.0012266367 -3.2246416 0 522100 -3.2246416 -3.2246416 -0.00037881599 0.00098182282 -0.00023640193 -0.0018818689 -3.2246416 0 522200 -3.2246416 -3.2246416 -0.00099295548 -0.0015638975 -0.00074659766 -0.00066837129 -3.2246416 0 522244 -3.2246416 -3.2246416 8.4798176e-08 -2.1670789e-06 1.9145427e-07 2.2300191e-06 -3.2246416 0 Loop time of 7.7497 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 = -3.22455136446 -3.22464155923 -3.22464155923 Force two-norm initial, final = 0.0210111 1.21683e-07 Force max component initial, final = 0.0198419 2.6009e-08 Final line search alpha, max atom move = 0.5 1.30045e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0056 | 7.0056 | 7.0056 | 0.0 | 90.40 Neigh | 0.019401 | 0.019401 | 0.019401 | 0.0 | 0.25 Comm | 0.2164 | 0.2164 | 0.2164 | 0.0 | 2.79 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0016398 | 0.0016398 | 0.0016398 | 0.0 | 0.02 Other | | 0.5064 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522244 -3.2262342 -3.2262342 -5.0851024 2.6083728 -2.6747084 -15.188972 -3.2262342 0 522300 -3.2263413 -3.2263413 1.2193526 0.94974488 0.91978204 1.7885308 -3.2263413 0 522400 -3.2263453 -3.2263453 0.1404598 0.33445678 0.023227769 0.063694849 -3.2263453 0 522500 -3.2263454 -3.2263454 -0.019613415 0.013051459 -0.02116322 -0.050728483 -3.2263454 0 522600 -3.2263454 -3.2263454 -0.0080242816 -0.02475503 -0.023612312 0.024294497 -3.2263454 0 522700 -3.2263454 -3.2263454 -0.0014892601 -0.0026102183 -0.0021279302 0.00027036827 -3.2263454 0 522800 -3.2263454 -3.2263454 0.0024986916 0.0029718665 0.00277215 0.0017520584 -3.2263454 0 522881 -3.2263454 -3.2263454 -1.2384865e-05 -1.4357856e-05 -1.190093e-05 -1.089581e-05 -3.2263454 0 Loop time of 6.98344 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22623420826 -3.2263454312 -3.2263454312 Force two-norm initial, final = 0.0232886 3.36446e-08 Force max component initial, final = 0.0218987 2.06913e-08 Final line search alpha, max atom move = 1 2.06913e-08 Iterations, force evaluations = 637 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2575 | 6.2575 | 6.2575 | 0.0 | 89.61 Neigh | 0.0031288 | 0.0031288 | 0.0031288 | 0.0 | 0.04 Comm | 0.13137 | 0.13137 | 0.13137 | 0.0 | 1.88 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0015094 | 0.0015094 | 0.0015094 | 0.0 | 0.02 Other | | 0.5897 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522881 -3.2280034 -3.2280034 -5.1694155 3.0049279 -3.0257373 -15.487437 -3.2280034 0 522900 -3.2281003 -3.2281003 -0.72122469 -1.727224 0.26141434 -0.69786441 -3.2281003 0 523000 -3.2281166 -3.2281166 0.20225567 -0.10582824 -0.48398809 1.1965833 -3.2281166 0 523100 -3.2281196 -3.2281196 -0.14791246 -0.089712726 -0.42151998 0.067495338 -3.2281196 0 523200 -3.2281199 -3.2281199 0.0019274155 -0.019165206 -0.083100941 0.10804839 -3.2281199 0 523300 -3.22812 -3.22812 -0.021718846 -0.014241145 -0.055872179 0.0049567854 -3.22812 0 523400 -3.22812 -3.22812 -0.00046575336 -0.00087845113 -0.00051913289 3.2394551e-07 -3.22812 0 523437 -3.22812 -3.22812 -2.5860272e-05 -0.00033148934 1.4512323e-05 0.00023939621 -3.22812 0 Loop time of 6.0831 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2280033916 -3.2281199893 -3.2281199893 Force two-norm initial, final = 0.0239135 5.95416e-07 Force max component initial, final = 0.0223215 4.77536e-07 Final line search alpha, max atom move = 1 4.77536e-07 Iterations, force evaluations = 556 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4145 | 5.4145 | 5.4145 | 0.0 | 89.01 Neigh | 0.037326 | 0.037326 | 0.037326 | 0.0 | 0.61 Comm | 0.1269 | 0.1269 | 0.1269 | 0.0 | 2.09 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.02 Other | | 0.5029 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 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 : 523437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523437 -3.2296605 -3.2296605 -4.6838682 3.2944191 -3.2417889 -14.104235 -3.2296605 0 523500 -3.2297529 -3.2297529 -0.48422233 -0.71674297 0.20560554 -0.94152956 -3.2297529 0 523600 -3.2297575 -3.2297575 0.045637109 -0.0073116481 0.09976367 0.044459304 -3.2297575 0 523700 -3.2297575 -3.2297575 0.0094829928 -0.012488533 0.0097764207 0.031161091 -3.2297575 0 523800 -3.2297575 -3.2297575 0.00013755496 0.00062770793 0.00035896983 -0.00057401288 -3.2297575 0 523900 -3.2297575 -3.2297575 -0.00012269083 -0.00017195527 -0.00017514557 -2.0971661e-05 -3.2297575 0 524000 -3.2297575 -3.2297575 1.8775782e-07 -2.1917346e-07 -3.0165883e-08 8.1261279e-07 -3.2297575 0 524014 -3.2297575 -3.2297575 3.3993098e-08 -4.5096464e-09 4.2339676e-09 1.0225497e-07 -3.2297575 0 Loop time of 6.24562 on 1 procs for 577 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 = -3.22966052163 -3.22975753255 -3.22975753255 Force two-norm initial, final = 0.0220821 2.64437e-10 Force max component initial, final = 0.0203212 1.47338e-10 Final line search alpha, max atom move = 1 1.47338e-10 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4995 | 5.4995 | 5.4995 | 0.0 | 88.05 Neigh | 0.037246 | 0.037246 | 0.037246 | 0.0 | 0.60 Comm | 0.16463 | 0.16463 | 0.16463 | 0.0 | 2.64 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.02 Other | | 0.5427 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 524014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524014 -3.23092 -3.23092 -3.4337225 3.3958688 -3.2289182 -10.468118 -3.23092 0 524100 -3.2309728 -3.2309728 0.11283951 0.55265017 0.14796382 -0.36209546 -3.2309728 0 524200 -3.2309733 -3.2309733 -0.0284939 -0.01503708 -0.0087132073 -0.061731412 -3.2309733 0 524300 -3.2309733 -3.2309733 -0.00046872046 -0.0013798441 0.0067248043 -0.0067511215 -3.2309733 0 524400 -3.2309733 -3.2309733 0.01573287 0.011859202 0.0078604536 0.027478953 -3.2309733 0 524500 -3.2309733 -3.2309733 -0.0023760616 -0.0039207271 -0.0036921869 0.0004847292 -3.2309733 0 524600 -3.2309733 -3.2309733 2.2999044e-05 -3.4525736e-06 7.0643839e-06 6.5385322e-05 -3.2309733 0 524700 -3.2309733 -3.2309733 -1.221398e-06 -2.9345156e-06 -6.6993113e-06 5.9696329e-06 -3.2309733 0 524720 -3.2309733 -3.2309733 5.795221e-09 7.0785738e-08 1.1121902e-08 -6.4521977e-08 -3.2309733 0 Loop time of 7.63576 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 = -3.23091998839 -3.23097333454 -3.23097333454 Force two-norm initial, final = 0.017027 1.3366e-08 Force max component initial, final = 0.0150779 3.43912e-09 Final line search alpha, max atom move = 0.5 1.71956e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9219 | 6.9219 | 6.9219 | 0.0 | 90.65 Neigh | 0.003109 | 0.003109 | 0.003109 | 0.0 | 0.04 Comm | 0.15486 | 0.15486 | 0.15486 | 0.0 | 2.03 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.017817 | 0.017817 | 0.017817 | 0.0 | 0.23 Other | | 0.5378 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524720 -3.2314541 -3.2314541 -1.337515 3.198259 -2.9022957 -4.3085081 -3.2314541 0 524800 -3.2314634 -3.2314634 -0.016329915 -0.015246209 -0.081866707 0.048123171 -3.2314634 0 524900 -3.2314635 -3.2314635 0.0033921657 0.0027323449 0.0028179209 0.0046262314 -3.2314635 0 525000 -3.2314635 -3.2314635 -9.7331987e-06 0.00010003904 -4.5588519e-05 -8.3650116e-05 -3.2314635 0 525100 -3.2314635 -3.2314635 1.4217225e-05 2.4639039e-05 5.0728319e-06 1.2939803e-05 -3.2314635 0 525115 -3.2314635 -3.2314635 -1.3236111e-06 -1.1859374e-06 -1.4818861e-06 -1.3030098e-06 -3.2314635 0 Loop time of 4.24273 on 1 procs for 395 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23145410781 -3.2314634629 -3.2314634629 Force two-norm initial, final = 0.00895038 5.21935e-09 Force max component initial, final = 0.00620457 2.13411e-09 Final line search alpha, max atom move = 1 2.13411e-09 Iterations, force evaluations = 395 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7589 | 3.7589 | 3.7589 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10183 | 0.10183 | 0.10183 | 0.0 | 2.40 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.02 Other | | 0.381 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 525115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525115 -3.2310181 -3.2310181 1.4259106 2.652511 -2.2448464 3.8700671 -3.2310181 0 525200 -3.231025 -3.231025 -0.13164349 -0.038137848 -0.118372 -0.23842063 -3.231025 0 525300 -3.2310251 -3.2310251 -0.013801596 0.017564317 -0.036244641 -0.022724464 -3.2310251 0 525400 -3.2310251 -3.2310251 -7.2975019e-05 0.00020715563 -0.00081774882 0.00039166814 -3.2310251 0 525470 -3.2310251 -3.2310251 3.3604896e-08 -9.3916745e-07 4.3829481e-07 6.0168733e-07 -3.2310251 0 Loop time of 3.85051 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 = -3.23101811132 -3.23102505331 -3.23102505331 Force two-norm initial, final = 0.00764508 2.59123e-08 Force max component initial, final = 0.00557276 6.40498e-09 Final line search alpha, max atom move = 0.5 3.20249e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4997 | 3.4997 | 3.4997 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08385 | 0.08385 | 0.08385 | 0.0 | 2.18 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.02 Other | | 0.266 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 525470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525470 -3.2296002 -3.2296002 4.3191533 1.7807362 -1.3781324 12.554856 -3.2296002 0 525500 -3.2296624 -3.2296624 0.63374629 0.0053919045 2.016495 -0.12064807 -3.2296624 0 525600 -3.2296682 -3.2296682 -0.014418387 0.14275015 0.22003944 -0.40604475 -3.2296682 0 525700 -3.2296684 -3.2296684 -0.01994475 -0.026750499 -0.025304259 -0.0077794918 -3.2296684 0 525800 -3.2296685 -3.2296685 0.0078946022 0.0051870456 0.0055963917 0.012900369 -3.2296685 0 525900 -3.2296685 -3.2296685 0.0028214386 0.0026038604 0.0022207143 0.003639741 -3.2296685 0 526000 -3.2296685 -3.2296685 0.0025013943 0.0078167794 -0.0024100234 0.0020974269 -3.2296685 0 526100 -3.2296685 -3.2296685 0.0015834315 0.0020346716 0.00073511052 0.0019805125 -3.2296685 0 526191 -3.2296685 -3.2296685 -0.00014951047 -0.00022643973 -9.5300764e-05 -0.00012679092 -3.2296685 0 Loop time of 7.89517 on 1 procs for 721 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 = -3.22960023153 -3.2296684645 -3.2296684645 Force two-norm initial, final = 0.0190325 4.49015e-07 Force max component initial, final = 0.0180799 3.26174e-07 Final line search alpha, max atom move = 0.5 1.63087e-07 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1645 | 7.1645 | 7.1645 | 0.0 | 90.75 Neigh | 0.0046451 | 0.0046451 | 0.0046451 | 0.0 | 0.06 Comm | 0.23384 | 0.23384 | 0.23384 | 0.0 | 2.96 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 0.02 Other | | 0.4901 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526191 -3.2274528 -3.2274528 6.7100428 0.75506384 -0.51350142 19.888566 -3.2274528 0 526200 -3.2275847 -3.2275847 -1.7684334 -4.304738 -0.14805825 -0.85250405 -3.2275847 0 526300 -3.2276153 -3.2276153 -0.13114575 -0.20399737 0.024479387 -0.21391927 -3.2276153 0 526400 -3.2276165 -3.2276165 -0.042111572 0.080487131 -0.31895091 0.11212906 -3.2276165 0 526500 -3.227617 -3.227617 -0.015650697 -0.0037557622 0.030529139 -0.073725467 -3.227617 0 526600 -3.2276173 -3.2276173 0.1068346 0.14421969 0.16500145 0.011282644 -3.2276173 0 526700 -3.2276173 -3.2276173 0.0027694837 0.01504403 0.0090869552 -0.015822534 -3.2276173 0 526800 -3.2276173 -3.2276173 0.0015722611 -0.001509305 -0.00044832219 0.0066744106 -3.2276173 0 526900 -3.2276173 -3.2276173 0.00031040703 0.00088402716 -0.00020917355 0.00025636747 -3.2276173 0 526960 -3.2276173 -3.2276173 3.2073221e-05 2.8672279e-05 3.6219057e-05 3.1328329e-05 -3.2276173 0 Loop time of 8.43003 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22745283438 -3.22761733163 -3.22761733163 Force two-norm initial, final = 0.029729 1.30703e-07 Force max component initial, final = 0.0286477 5.21888e-08 Final line search alpha, max atom move = 1 5.21888e-08 Iterations, force evaluations = 769 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4676 | 7.4676 | 7.4676 | 0.0 | 88.58 Neigh | 0.0061665 | 0.0061665 | 0.0061665 | 0.0 | 0.07 Comm | 0.21633 | 0.21633 | 0.21633 | 0.0 | 2.57 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.018239 | 0.018239 | 0.018239 | 0.0 | 0.22 Other | | 0.7213 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526960 -3.2249497 -3.2249497 8.1817671 -0.18650451 0.15808945 24.573716 -3.2249497 0 527000 -3.225185 -3.225185 -0.053877518 -0.15291712 0.13883301 -0.14754845 -3.225185 0 527100 -3.225193 -3.225193 0.07872142 0.23455993 0.21810165 -0.21649732 -3.225193 0 527200 -3.2251931 -3.2251931 0.0091064321 0.024825397 -0.0042871837 0.0067810828 -3.2251931 0 527300 -3.2251932 -3.2251932 0.0037499052 0.0087850522 -0.0007184992 0.0031831625 -3.2251932 0 527336 -3.2251932 -3.2251932 9.0138809e-05 4.0575458e-05 0.00010906711 0.00012077386 -3.2251932 0 Loop time of 4.09833 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 = -3.22494965301 -3.22519315746 -3.22519315746 Force two-norm initial, final = 0.0366806 5.18773e-07 Force max component initial, final = 0.0354093 1.74015e-07 Final line search alpha, max atom move = 0.5 8.70073e-08 Iterations, force evaluations = 376 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7048 | 3.7048 | 3.7048 | 0.0 | 90.40 Neigh | 0.055108 | 0.055108 | 0.055108 | 0.0 | 1.34 Comm | 0.13403 | 0.13403 | 0.13403 | 0.0 | 3.27 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.017126 | 0.017126 | 0.017126 | 0.0 | 0.42 Other | | 0.1871 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 527336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527336 -3.2224137 -3.2224137 8.6961722 -0.88685738 0.58465258 26.390721 -3.2224137 0 527400 -3.2226826 -3.2226826 0.34433883 2.3736301 -2.0183386 0.67772493 -3.2226826 0 527500 -3.2226894 -3.2226894 0.032362957 0.0449675 0.00080282129 0.051318551 -3.2226894 0 527600 -3.2226894 -3.2226894 0.023745756 0.039271979 0.023742397 0.0082228936 -3.2226894 0 527700 -3.2226895 -3.2226895 -0.002063797 -0.0090462606 -0.0058050598 0.0086599293 -3.2226895 0 527800 -3.2226895 -3.2226895 0.0007232678 0.0012268448 0.00025788362 0.00068507495 -3.2226895 0 527900 -3.2226895 -3.2226895 -1.7248839e-05 -2.7492311e-05 8.210677e-06 -3.2464883e-05 -3.2226895 0 528000 -3.2226895 -3.2226895 2.2280408e-07 -1.7125651e-06 2.1881525e-06 1.9282489e-07 -3.2226895 0 528042 -3.2226895 -3.2226895 -7.4191643e-10 -4.3321572e-09 -9.6658306e-10 3.0729909e-09 -3.2226895 0 Loop time of 7.66472 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22241372746 -3.22268946012 -3.22268946012 Force two-norm initial, final = 0.0394011 5.44188e-10 Force max component initial, final = 0.0380452 1.32383e-10 Final line search alpha, max atom move = 0.5 6.61913e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8093 | 6.8093 | 6.8093 | 0.0 | 88.84 Neigh | 0.021722 | 0.021722 | 0.021722 | 0.0 | 0.28 Comm | 0.1753 | 0.1753 | 0.1753 | 0.0 | 2.29 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.017863 | 0.017863 | 0.017863 | 0.0 | 0.23 Other | | 0.6403 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 528042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528042 -3.2200487 -3.2200487 8.460962 -1.3036697 0.78815498 25.898401 -3.2200487 0 528100 -3.2203025 -3.2203025 0.36038382 0.27630878 0.31815872 0.48668394 -3.2203025 0 528200 -3.2203124 -3.2203124 0.028403435 -0.071270373 0.17168666 -0.015205977 -3.2203124 0 528300 -3.2203125 -3.2203125 0.00014825292 0.0067026073 -0.0039549771 -0.0023028714 -3.2203125 0 528400 -3.2203125 -3.2203125 0.0010489526 0.00056104932 0.0010130748 0.0015727335 -3.2203125 0 528401 -3.2203125 -3.2203125 -0.00029362145 -0.0012427001 -0.00019293641 0.00055477219 -3.2203125 0 Loop time of 3.93049 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 = energy tolerance Energy initial, next-to-last, final = -3.22004867829 -3.22031250983 -3.22031250983 Force two-norm initial, final = 0.0386817 1.99545e-06 Force max component initial, final = 0.0373547 1.79355e-06 Final line search alpha, max atom move = 1 1.79355e-06 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4863 | 3.4863 | 3.4863 | 0.0 | 88.70 Neigh | 0.035681 | 0.035681 | 0.035681 | 0.0 | 0.91 Comm | 0.084206 | 0.084206 | 0.084206 | 0.0 | 2.14 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.017087 | 0.017087 | 0.017087 | 0.0 | 0.43 Other | | 0.307 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528401 -3.2195266 -3.2195266 2.592437 0.58957135 -0.76090623 7.9486458 -3.2195266 0 528500 -3.2195531 -3.2195531 -0.12676254 -0.20091615 -0.14527943 -0.03409206 -3.2195531 0 528600 -3.2195535 -3.2195535 0.002185055 0.011348112 0.0142547 -0.019047647 -3.2195535 0 528700 -3.2195535 -3.2195535 0.028825532 0.031926572 0.00071762356 0.0538324 -3.2195535 0 528800 -3.2195535 -3.2195535 0.009719107 0.0047523884 0.014175778 0.010229155 -3.2195535 0 528900 -3.2195535 -3.2195535 0.00043136422 -0.0019492711 0.0039903992 -0.00074703546 -3.2195535 0 529000 -3.2195535 -3.2195535 -0.002615302 -0.0014176184 -0.0024508017 -0.0039774859 -3.2195535 0 529100 -3.2195535 -3.2195535 0.00049924017 0.00021957736 -0.00015371079 0.0014318539 -3.2195535 0 529148 -3.2195535 -3.2195535 -1.7460595e-05 2.347324e-05 -4.9217227e-05 -2.66378e-05 -3.2195535 0 Loop time of 8.12802 on 1 procs for 747 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21952658745 -3.21955351739 -3.21955351739 Force two-norm initial, final = 0.0119308 1.47274e-07 Force max component initial, final = 0.0114708 7.10398e-08 Final line search alpha, max atom move = 0.5 3.55199e-08 Iterations, force evaluations = 747 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2875 | 7.2875 | 7.2875 | 0.0 | 89.66 Neigh | 0.019363 | 0.019363 | 0.019363 | 0.0 | 0.24 Comm | 0.13519 | 0.13519 | 0.13519 | 0.0 | 1.66 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0017514 | 0.0017514 | 0.0017514 | 0.0 | 0.02 Other | | 0.6839 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529148 -3.2171879 -3.2171879 7.8461647 -1.3246623 0.64841022 24.214746 -3.2171879 0 529200 -3.217414 -3.217414 1.7840118 3.5228726 1.4474004 0.38176239 -3.217414 0 529300 -3.2174186 -3.2174186 -0.021526528 -0.0032163612 -0.030235576 -0.031127647 -3.2174186 0 529400 -3.2174186 -3.2174186 0.014884475 0.0057589522 0.045015071 -0.0061205972 -3.2174186 0 529500 -3.2174187 -3.2174187 0.00077733085 9.1557264e-05 0.0023285254 -8.809016e-05 -3.2174187 0 529600 -3.2174187 -3.2174187 -0.00026172875 -0.0005944812 -0.00054418033 0.0003534753 -3.2174187 0 529700 -3.2174187 -3.2174187 9.2351809e-06 -7.3637935e-05 -0.00011863108 0.00021997456 -3.2174187 0 529800 -3.2174187 -3.2174187 2.9709918e-05 -2.2000982e-05 -8.9163429e-06 0.00012004708 -3.2174187 0 529852 -3.2174187 -3.2174187 -2.7361261e-06 1.4359469e-06 7.1270542e-07 -1.0357031e-05 -3.2174187 0 Loop time of 7.64149 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 = -3.21718794796 -3.2174186602 -3.2174186602 Force two-norm initial, final = 0.0361544 1.92563e-08 Force max component initial, final = 0.0349509 1.49489e-08 Final line search alpha, max atom move = 0.5 7.47444e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8285 | 6.8285 | 6.8285 | 0.0 | 89.36 Neigh | 0.020813 | 0.020813 | 0.020813 | 0.0 | 0.27 Comm | 0.11686 | 0.11686 | 0.11686 | 0.0 | 1.53 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.01779 | 0.01779 | 0.01779 | 0.0 | 0.23 Other | | 0.6572 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 529852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529852 -3.2154205 -3.2154205 6.8033393 -1.3425024 0.63420561 21.118315 -3.2154205 0 529900 -3.2155887 -3.2155887 -0.14401787 0.80063383 -1.1561226 -0.076564863 -3.2155887 0 530000 -3.2155972 -3.2155972 0.007507916 0.35823804 -0.22077138 -0.11494291 -3.2155972 0 530100 -3.2155978 -3.2155978 0.073781843 0.047860328 0.11376046 0.059724744 -3.2155978 0 530200 -3.2155979 -3.2155979 -0.04478879 -0.044139557 -0.030995996 -0.059230817 -3.2155979 0 530300 -3.2155979 -3.2155979 -0.002229187 -0.0065358067 -0.0003838577 0.0002321035 -3.2155979 0 530400 -3.2155979 -3.2155979 0.019415009 0.02824387 0.020799219 0.0092019386 -3.2155979 0 530500 -3.2155979 -3.2155979 -1.1847032e-05 -0.0011166949 -0.0036254471 0.0047066009 -3.2155979 0 530588 -3.2155979 -3.2155979 9.9668376e-06 2.3953659e-07 1.1627403e-05 1.8033573e-05 -3.2155979 0 Loop time of 7.97014 on 1 procs for 736 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 = -3.21542050628 -3.21559789331 -3.21559789331 Force two-norm initial, final = 0.0315399 2.46145e-07 Force max component initial, final = 0.0304974 6.12505e-08 Final line search alpha, max atom move = 0.5 3.06253e-08 Iterations, force evaluations = 736 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1477 | 7.1477 | 7.1477 | 0.0 | 89.68 Neigh | 0.022376 | 0.022376 | 0.022376 | 0.0 | 0.28 Comm | 0.2696 | 0.2696 | 0.2696 | 0.0 | 3.38 Output | 0.016623 | 0.016623 | 0.016623 | 0.0 | 0.21 Modify | 0.0017431 | 0.0017431 | 0.0017431 | 0.0 | 0.02 Other | | 0.5121 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530588 -3.2139686 -3.2139686 5.6809641 -1.2344797 0.55653857 17.720833 -3.2139686 0 530600 -3.2140709 -3.2140709 -0.14003293 -2.9759548 5.4594033 -2.9035473 -3.2140709 0 530700 -3.2140907 -3.2140907 -0.57020554 -1.1347484 -0.11575422 -0.46011399 -3.2140907 0 530800 -3.2140939 -3.2140939 -0.1924919 -0.43470542 -0.1287281 -0.014042193 -3.2140939 0 530900 -3.2140949 -3.2140949 0.03619194 -0.11060935 0.0058761727 0.213309 -3.2140949 0 531000 -3.2140954 -3.2140954 -0.010079336 0.017594842 -0.018407454 -0.029425397 -3.2140954 0 531100 -3.2140954 -3.2140954 0.0091444191 0.01070181 0.011095329 0.0056361187 -3.2140954 0 531200 -3.2140954 -3.2140954 8.8028372e-05 -0.00037798613 -0.0004089351 0.0010510063 -3.2140954 0 531294 -3.2140954 -3.2140954 -6.100653e-09 3.4033671e-08 -3.093867e-08 -2.139696e-08 -3.2140954 0 Loop time of 7.77242 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21396862918 -3.214095412 -3.214095412 Force two-norm initial, final = 0.0264713 6.22181e-09 Force max component initial, final = 0.025603 1.245e-09 Final line search alpha, max atom move = 0.5 6.22498e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9033 | 6.9033 | 6.9033 | 0.0 | 88.82 Neigh | 0.053467 | 0.053467 | 0.053467 | 0.0 | 0.69 Comm | 0.18721 | 0.18721 | 0.18721 | 0.0 | 2.41 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.018004 | 0.018004 | 0.018004 | 0.0 | 0.23 Other | | 0.6102 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531294 -3.2128163 -3.2128163 4.5635371 -1.0442698 0.46213717 14.272744 -3.2128163 0 531300 -3.2128702 -3.2128702 -0.092208394 1.3570356 2.0541105 -3.6877713 -3.2128702 0 531400 -3.2128981 -3.2128981 0.24636218 0.85077265 -0.22177354 0.11008743 -3.2128981 0 531500 -3.2128999 -3.2128999 -0.029241079 -0.069312685 0.062037418 -0.080447971 -3.2128999 0 531600 -3.2129 -3.2129 0.0010032791 -0.01225281 0.013013034 0.002249613 -3.2129 0 531700 -3.2129 -3.2129 0.0020399781 0.00070013677 0.001522438 0.0038973594 -3.2129 0 531800 -3.2129 -3.2129 -8.7012587e-05 0.00028894793 3.5840618e-06 -0.00055356975 -3.2129 0 531900 -3.2129 -3.2129 -3.0150235e-05 -6.936049e-05 -3.9092877e-05 1.8002662e-05 -3.2129 0 532000 -3.2129 -3.2129 -2.1144104e-10 4.4798695e-09 -3.1815623e-09 -1.9326303e-09 -3.2129 0 Loop time of 7.82355 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21281633878 -3.21289997014 -3.21289997014 Force two-norm initial, final = 0.0213227 2.19493e-10 Force max component initial, final = 0.0206297 5.71969e-11 Final line search alpha, max atom move = 0.5 2.85985e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0259 | 7.0259 | 7.0259 | 0.0 | 89.80 Neigh | 0.021097 | 0.021097 | 0.021097 | 0.0 | 0.27 Comm | 0.20085 | 0.20085 | 0.20085 | 0.0 | 2.57 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0018895 | 0.0018895 | 0.0018895 | 0.0 | 0.02 Other | | 0.5735 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532000 -3.211945 -3.211945 3.479697 -0.82035598 0.35770744 10.90174 -3.211945 0 532100 -3.2119941 -3.2119941 -0.20507577 -0.16412388 -0.51063968 0.059536259 -3.2119941 0 532200 -3.2119946 -3.2119946 0.010001589 -0.0060104815 -0.0045944057 0.040609655 -3.2119946 0 532300 -3.2119946 -3.2119946 0.024318687 0.053742186 0.024919085 -0.0057052112 -3.2119946 0 532400 -3.2119946 -3.2119946 -0.00086610945 -0.00034833929 0.00022447419 -0.0024744632 -3.2119946 0 532500 -3.2119946 -3.2119946 -0.00013775083 -3.1367152e-05 -0.00010687579 -0.00027500954 -3.2119946 0 532600 -3.2119946 -3.2119946 3.6610118e-05 6.5398834e-05 3.6387759e-05 8.0437628e-06 -3.2119946 0 532700 -3.2119946 -3.2119946 3.1674604e-07 -1.3945386e-06 9.35407e-07 1.4093697e-06 -3.2119946 0 532721 -3.2119946 -3.2119946 -2.6940744e-10 -1.1346797e-07 4.7812798e-08 6.4846953e-08 -3.2119946 0 Loop time of 7.79708 on 1 procs for 721 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 = -3.21194500597 -3.21199460508 -3.21199460508 Force two-norm initial, final = 0.0162863 1.16189e-09 Force max component initial, final = 0.0157626 2.526e-10 Final line search alpha, max atom move = 0.5 1.263e-10 Iterations, force evaluations = 721 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0573 | 7.0573 | 7.0573 | 0.0 | 90.51 Neigh | 0.00316 | 0.00316 | 0.00316 | 0.0 | 0.04 Comm | 0.15091 | 0.15091 | 0.15091 | 0.0 | 1.94 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0017729 | 0.0017729 | 0.0017729 | 0.0 | 0.02 Other | | 0.5836 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532721 -3.211338 -3.211338 2.4318302 -0.58895716 0.25185941 7.6325885 -3.211338 0 532800 -3.2113622 -3.2113622 0.14770944 0.056196906 0.18253527 0.20439613 -3.2113622 0 532900 -3.2113627 -3.2113627 0.017385199 0.012677975 0.024316363 0.01516126 -3.2113627 0 533000 -3.2113627 -3.2113627 0.04939316 0.033578885 0.077479199 0.037121397 -3.2113627 0 533100 -3.2113627 -3.2113627 0.0023836513 0.0042588093 0.0043101221 -0.0014179773 -3.2113627 0 533200 -3.2113627 -3.2113627 -0.00054805226 -0.00039596019 -0.0003400526 -0.00090814399 -3.2113627 0 533300 -3.2113627 -3.2113627 -7.9999068e-07 -4.2560944e-06 -4.3748646e-06 6.230987e-06 -3.2113627 0 533400 -3.2113627 -3.2113627 2.870459e-07 3.1880586e-07 2.9717884e-07 2.4515299e-07 -3.2113627 0 533500 -3.2113627 -3.2113627 -1.7909145e-08 -8.2598097e-09 -3.134396e-08 -1.4123664e-08 -3.2113627 0 533544 -3.2113627 -3.2113627 4.8977394e-09 -4.0582879e-09 1.1594696e-08 7.1568106e-09 -3.2113627 0 Loop time of 8.89674 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21133798376 -3.21136271841 -3.21136271841 Force two-norm initial, final = 0.0114026 2.06514e-11 Force max component initial, final = 0.0110387 1.67719e-11 Final line search alpha, max atom move = 1 1.67719e-11 Iterations, force evaluations = 823 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2319 | 8.2319 | 8.2319 | 0.0 | 92.53 Neigh | 0.0030808 | 0.0030808 | 0.0030808 | 0.0 | 0.03 Comm | 0.17598 | 0.17598 | 0.17598 | 0.0 | 1.98 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0182 | 0.0182 | 0.0182 | 0.0 | 0.20 Other | | 0.4672 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533544 -3.2109823 -3.2109823 1.4385237 -0.34188201 0.15372361 4.5037294 -3.2109823 0 533600 -3.2109907 -3.2109907 0.10234503 0.10062868 -0.051387222 0.25779362 -3.2109907 0 533700 -3.210991 -3.210991 0.013672085 0.053486838 0.049499039 -0.061969622 -3.210991 0 533800 -3.210991 -3.210991 -0.01665022 -0.025557781 -0.014523285 -0.0098695936 -3.210991 0 533900 -3.210991 -3.210991 -0.00049757174 -0.00076401357 -0.00028983445 -0.0004388672 -3.210991 0 534000 -3.210991 -3.210991 -0.00066230367 0.00013183255 -0.00054088701 -0.0015778566 -3.210991 0 534034 -3.210991 -3.210991 -0.000481158 -0.0010503859 -0.00022276583 -0.00017032225 -3.210991 0 Loop time of 5.26358 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21098226934 -3.21099097943 -3.21099097943 Force two-norm initial, final = 0.00672571 1.69414e-06 Force max component initial, final = 0.00651483 1.51961e-06 Final line search alpha, max atom move = 1 1.51961e-06 Iterations, force evaluations = 490 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7956 | 4.7956 | 4.7956 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073332 | 0.073332 | 0.073332 | 0.0 | 1.39 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.021389 | 0.021389 | 0.021389 | 0.0 | 0.41 Other | | 0.373 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534034 -3.2108701 -3.2108701 0.45361895 -0.10898389 0.03903891 1.4308018 -3.2108701 0 534100 -3.210871 -3.210871 -0.002083778 -0.043908503 -0.025726539 0.063383708 -3.210871 0 534200 -3.210871 -3.210871 -0.010097616 -0.025679449 -0.008699935 0.0040865347 -3.210871 0 534300 -3.210871 -3.210871 -0.0022069633 -0.0018663264 -0.0016298749 -0.0031246887 -3.210871 0 534389 -3.210871 -3.210871 -2.1565123e-08 -7.9276624e-08 9.2094032e-08 -7.7512775e-08 -3.210871 0 Loop time of 3.85556 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 = -3.21087014529 -3.21087104885 -3.21087104885 Force two-norm initial, final = 0.00213697 2.1794e-08 Force max component initial, final = 0.00206995 4.93272e-09 Final line search alpha, max atom move = 0.5 2.46636e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5194 | 3.5194 | 3.5194 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050455 | 0.050455 | 0.050455 | 0.0 | 1.31 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.02 Other | | 0.2847 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534389 -3.210999 -3.210999 -0.48165194 0.12383734 -0.046128478 -1.5226647 -3.210999 0 534400 -3.2109997 -3.2109997 -0.42558484 -0.30193995 -0.78997654 -0.18483804 -3.2109997 0 534500 -3.2110001 -3.2110001 -0.007670598 -0.027028113 0.051365364 -0.047349045 -3.2110001 0 534600 -3.2110001 -3.2110001 0.0021720733 0.0015075512 0.00053153723 0.0044771314 -3.2110001 0 534700 -3.2110001 -3.2110001 -0.006476456 -0.0037836695 -0.01110533 -0.0045403686 -3.2110001 0 534742 -3.2110001 -3.2110001 2.1967203e-05 5.075496e-05 4.5131847e-05 -2.9985198e-05 -3.2110001 0 Loop time of 3.81117 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 = -3.2109990299 -3.21100006701 -3.21100006701 Force two-norm initial, final = 0.00227491 1.31269e-07 Force max component initial, final = 0.00220293 7.34272e-08 Final line search alpha, max atom move = 0.5 3.67136e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5415 | 3.5415 | 3.5415 | 0.0 | 92.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066358 | 0.066358 | 0.066358 | 0.0 | 1.74 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.02 Other | | 0.2024 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534742 -3.2113725 -3.2113725 -1.412539 0.33059645 -0.15024737 -4.4179661 -3.2113725 0 534800 -3.2113807 -3.2113807 -0.11395098 -0.25123905 -0.12065253 0.030038629 -3.2113807 0 534900 -3.2113813 -3.2113813 -0.052516389 0.10190394 -0.15413687 -0.10531624 -3.2113813 0 535000 -3.2113814 -3.2113814 0.0091551956 0.0072271288 0.017019205 0.0032192527 -3.2113814 0 535100 -3.2113814 -3.2113814 8.2249964e-05 -0.0018011041 0.0024517037 -0.00040384977 -3.2113814 0 535200 -3.2113814 -3.2113814 0.00016223509 0.0015982392 -5.2985969e-06 -0.0011062353 -3.2113814 0 535295 -3.2113814 -3.2113814 0.00026091727 0.0001243059 0.00035318559 0.00030526031 -3.2113814 0 Loop time of 6.02397 on 1 procs for 553 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 = -3.2113724834 -3.21138136773 -3.21138136773 Force two-norm initial, final = 0.00659838 7.77086e-07 Force max component initial, final = 0.00639148 5.109e-07 Final line search alpha, max atom move = 1 5.109e-07 Iterations, force evaluations = 553 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3801 | 5.3801 | 5.3801 | 0.0 | 89.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24738 | 0.24738 | 0.24738 | 0.0 | 4.11 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.02 Other | | 0.395 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535295 -3.2119987 -3.2119987 -2.3231725 0.53932281 -0.24444632 -7.2643939 -3.2119987 0 535300 -3.2120144 -3.2120144 0.21351641 -1.3624363 1.85833 0.14465558 -3.2120144 0 535400 -3.2120231 -3.2120231 0.060685413 0.15776179 -0.015969015 0.040263465 -3.2120231 0 535500 -3.2120231 -3.2120231 -0.0078149843 -0.0012199112 -0.019029388 -0.0031956534 -3.2120231 0 535600 -3.2120231 -3.2120231 9.8754497e-05 0.0021975917 -0.00060585079 -0.0012954774 -3.2120231 0 535685 -3.2120231 -3.2120231 -2.4922003e-05 -3.2174008e-05 -1.8504976e-05 -2.4087025e-05 -3.2120231 0 Loop time of 4.2032 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21199872581 -3.21202314806 -3.21202314806 Force two-norm initial, final = 0.0108496 7.00971e-08 Force max component initial, final = 0.0105082 4.65314e-08 Final line search alpha, max atom move = 0.5 2.32657e-08 Iterations, force evaluations = 390 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7821 | 3.7821 | 3.7821 | 0.0 | 89.98 Neigh | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.04 Comm | 0.1212 | 0.1212 | 0.1212 | 0.0 | 2.88 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.02 Other | | 0.2973 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535685 -3.2128912 -3.2128912 -3.2427256 0.70065231 -0.33777974 -10.091049 -3.2128912 0 535700 -3.2129321 -3.2129321 2.3376568 1.7154644 2.0864194 3.2110867 -3.2129321 0 535800 -3.2129387 -3.2129387 -0.061001857 -0.060087461 -0.44822277 0.32530466 -3.2129387 0 535900 -3.212939 -3.212939 -0.006653174 0.032876942 -0.046119739 -0.0067167249 -3.212939 0 536000 -3.212939 -3.212939 -0.0049911632 0.0021767147 -0.0062732231 -0.010876981 -3.212939 0 536100 -3.2129391 -3.2129391 0.0010335544 -0.0012902364 0.0044166906 -2.5790962e-05 -3.2129391 0 536200 -3.2129391 -3.2129391 0.00075277603 0.00024095611 0.0014003885 0.00061698348 -3.2129391 0 536300 -3.2129391 -3.2129391 3.3766388e-06 5.2117672e-06 2.9190147e-06 1.9991347e-06 -3.2129391 0 536391 -3.2129391 -3.2129391 -9.602981e-10 7.2592331e-10 -1.5966583e-09 -2.0101593e-09 -3.2129391 0 Loop time of 7.70343 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2128912325 -3.2129390512 -3.2129390512 Force two-norm initial, final = 0.0150669 4.94028e-10 Force max component initial, final = 0.0145942 1.04932e-10 Final line search alpha, max atom move = 0.5 5.2466e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9567 | 6.9567 | 6.9567 | 0.0 | 90.31 Neigh | 0.0016162 | 0.0016162 | 0.0016162 | 0.0 | 0.02 Comm | 0.19843 | 0.19843 | 0.19843 | 0.0 | 2.58 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 0.02 Other | | 0.5449 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536391 -3.2140666 -3.2140666 -4.1427006 0.86099873 -0.42342599 -12.865675 -3.2140666 0 536400 -3.2141279 -3.2141279 2.6089405 3.1561576 6.1259157 -1.4552518 -3.2141279 0 536500 -3.2141449 -3.2141449 -0.30430025 -0.48043918 -0.5214502 0.088988639 -3.2141449 0 536600 -3.2141454 -3.2141454 -0.045676705 -0.020409537 0.0024689414 -0.11908952 -3.2141454 0 536700 -3.2141455 -3.2141455 -0.0063299013 -0.0027911798 -0.018764813 0.0025662886 -3.2141455 0 536800 -3.2141455 -3.2141455 0.0022918159 0.00089650606 0.0031280363 0.0028509052 -3.2141455 0 536900 -3.2141455 -3.2141455 0.00068197986 0.001803142 -0.0013413563 0.0015841539 -3.2141455 0 537000 -3.2141455 -3.2141455 -7.4067298e-06 -2.1664251e-06 -1.2775242e-05 -7.2785224e-06 -3.2141455 0 537100 -3.2141455 -3.2141455 -2.5946507e-09 2.0294749e-07 -8.6395896e-08 -1.2433555e-07 -3.2141455 0 537103 -3.2141455 -3.2141455 -1.3126717e-06 -1.4003313e-06 -6.2346341e-07 -1.9142203e-06 -3.2141455 0 Loop time of 7.79401 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21406657658 -3.21414552029 -3.21414552029 Force two-norm initial, final = 0.0192088 3.54808e-09 Force max component initial, final = 0.018602 2.76767e-09 Final line search alpha, max atom move = 1 2.76767e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.972 | 6.972 | 6.972 | 0.0 | 89.45 Neigh | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.02 Comm | 0.21527 | 0.21527 | 0.21527 | 0.0 | 2.76 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0016985 | 0.0016985 | 0.0016985 | 0.0 | 0.02 Other | | 0.6031 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537103 -3.215542 -3.215542 -5.0339806 0.97704568 -0.49808272 -15.580905 -3.215542 0 537200 -3.2156569 -3.2156569 0.58644016 0.87283176 0.57788105 0.30860766 -3.2156569 0 537300 -3.2156583 -3.2156583 -0.13822421 -0.26209542 -0.14128432 -0.01129289 -3.2156583 0 537400 -3.2156589 -3.2156589 0.064257114 0.22871919 0.060597917 -0.09654576 -3.2156589 0 537500 -3.2156593 -3.2156593 0.10635081 0.22827558 -0.15874293 0.24951977 -3.2156593 0 537600 -3.2156594 -3.2156594 0.0040343507 0.0077263299 0.00034975451 0.0040269676 -3.2156594 0 537700 -3.2156594 -3.2156594 -0.00020461337 -0.0004141002 0.00020454987 -0.00040428979 -3.2156594 0 537800 -3.2156594 -3.2156594 -6.4023219e-06 -1.4416071e-05 3.1833138e-06 -7.974208e-06 -3.2156594 0 537813 -3.2156594 -3.2156594 9.7172158e-09 6.5067815e-07 -4.9844878e-07 -1.2307772e-07 -3.2156594 0 Loop time of 7.77211 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 = -3.21554197437 -3.21565937314 -3.21565937314 Force two-norm initial, final = 0.0232594 1.00207e-08 Force max component initial, final = 0.0225202 2.96854e-09 Final line search alpha, max atom move = 0.5 1.48427e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1098 | 7.1098 | 7.1098 | 0.0 | 91.48 Neigh | 0.037289 | 0.037289 | 0.037289 | 0.0 | 0.48 Comm | 0.19929 | 0.19929 | 0.19929 | 0.0 | 2.56 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0017507 | 0.0017507 | 0.0017507 | 0.0 | 0.02 Other | | 0.4237 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 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 : 537813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537813 -3.2173299 -3.2173299 -5.893412 1.0255646 -0.55074507 -18.155055 -3.2173299 0 537900 -3.2174855 -3.2174855 0.24459495 0.8497541 -0.018955485 -0.09701375 -3.2174855 0 538000 -3.217491 -3.217491 0.19994105 -0.14168612 0.38197262 0.35953666 -3.217491 0 538100 -3.2174913 -3.2174913 -0.029645246 0.041507182 -0.076054086 -0.054388834 -3.2174913 0 538200 -3.2174914 -3.2174914 0.052301729 0.06978002 0.06723789 0.019887276 -3.2174914 0 538300 -3.2174914 -3.2174914 0.00016674825 2.3154467e-05 7.7394923e-05 0.00039969537 -3.2174914 0 538400 -3.2174914 -3.2174914 3.6665201e-06 1.0971212e-05 5.9269223e-06 -5.8985745e-06 -3.2174914 0 538500 -3.2174914 -3.2174914 -3.9795391e-06 -2.323036e-06 -2.6183898e-06 -6.9971916e-06 -3.2174914 0 538517 -3.2174914 -3.2174914 1.5882867e-07 -1.9722679e-07 2.0822105e-08 6.5289071e-07 -3.2174914 0 Loop time of 7.68322 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 = -3.21732994794 -3.2174913908 -3.2174913908 Force two-norm initial, final = 0.0270966 3.1241e-09 Force max component initial, final = 0.02623 9.4328e-10 Final line search alpha, max atom move = 0.5 4.7164e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0882 | 7.0882 | 7.0882 | 0.0 | 92.26 Neigh | 0.021039 | 0.021039 | 0.021039 | 0.0 | 0.27 Comm | 0.12145 | 0.12145 | 0.12145 | 0.0 | 1.58 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0016892 | 0.0016892 | 0.0016892 | 0.0 | 0.02 Other | | 0.4506 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 538517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538517 -3.2194292 -3.2194292 -6.6788339 0.98099764 -0.57017308 -20.447326 -3.2194292 0 538600 -3.2196309 -3.2196309 -0.88118315 -3.3571776 0.59837295 0.11525521 -3.2196309 0 538700 -3.2196362 -3.2196362 0.10320258 0.1427551 0.11308544 0.053767194 -3.2196362 0 538800 -3.2196362 -3.2196362 0.0096069312 -0.027693207 0.012562152 0.043951849 -3.2196362 0 538900 -3.2196362 -3.2196362 -0.0062049158 -0.0065186625 -0.0054186416 -0.0066774432 -3.2196362 0 538953 -3.2196362 -3.2196362 -0.00022456893 5.7872377e-05 -4.3767559e-05 -0.0006878116 -3.2196362 0 Loop time of 4.77513 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21942916032 -3.21963620007 -3.21963620007 Force two-norm initial, final = 0.0305102 1.1027e-06 Force max component initial, final = 0.0295279 9.93276e-07 Final line search alpha, max atom move = 1 9.93276e-07 Iterations, force evaluations = 436 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2504 | 4.2504 | 4.2504 | 0.0 | 89.01 Neigh | 0.041211 | 0.041211 | 0.041211 | 0.0 | 0.86 Comm | 0.071291 | 0.071291 | 0.071291 | 0.0 | 1.49 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.02 Other | | 0.411 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 538953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538953 -3.2218087 -3.2218087 -7.2912607 0.80815136 -0.49950107 -22.182432 -3.2218087 0 539000 -3.2220469 -3.2220469 0.023849183 0.50354 2.0505106 -2.4825031 -3.2220469 0 539100 -3.2220548 -3.2220548 -0.015714859 -0.032369018 0.016603851 -0.031379408 -3.2220548 0 539200 -3.2220549 -3.2220549 -0.00012657909 -0.0053317445 0.0029645638 0.0019874434 -3.2220549 0 539300 -3.2220549 -3.2220549 -2.0635226e-05 -5.579886e-05 -3.0185082e-05 2.4078263e-05 -3.2220549 0 539308 -3.2220549 -3.2220549 1.6701069e-06 1.1808999e-06 7.6029666e-07 3.0691242e-06 -3.2220549 0 Loop time of 3.95669 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 = -3.22180872576 -3.22205486582 -3.22205486582 Force two-norm initial, final = 0.033091 5.46155e-08 Force max component initial, final = 0.0320169 1.18036e-08 Final line search alpha, max atom move = 0.5 5.90179e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5284 | 3.5284 | 3.5284 | 0.0 | 89.18 Neigh | 0.024871 | 0.024871 | 0.024871 | 0.0 | 0.63 Comm | 0.13716 | 0.13716 | 0.13716 | 0.0 | 3.47 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.02 Other | | 0.2652 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539308 -3.2243845 -3.2243845 -7.60204 0.45473858 -0.30638559 -22.954473 -3.2243845 0 539400 -3.2246477 -3.2246477 -0.25830642 -0.44140861 -0.83179091 0.49828024 -3.2246477 0 539500 -3.2246499 -3.2246499 0.012569807 0.0016920393 0.038823553 -0.0028061723 -3.2246499 0 539600 -3.22465 -3.22465 0.010245042 0.012840449 -0.034488353 0.052383031 -3.22465 0 539700 -3.2246501 -3.2246501 -0.0089177025 -0.0053412388 -0.0087735061 -0.012638363 -3.2246501 0 539800 -3.2246501 -3.2246501 0.00035741618 -0.0005688943 -1.6039556e-05 0.0016571824 -3.2246501 0 539900 -3.2246501 -3.2246501 3.1935575e-06 1.1614657e-05 4.7848346e-06 -6.8188193e-06 -3.2246501 0 540000 -3.2246501 -3.2246501 -4.5689868e-06 -4.1842573e-06 -9.9618535e-06 4.3915057e-07 -3.2246501 0 540100 -3.2246501 -3.2246501 -1.3417553e-07 -1.8220193e-07 -2.0705982e-07 -1.3264823e-08 -3.2246501 0 540159 -3.2246501 -3.2246501 -5.9772813e-09 -2.8358393e-08 7.3453567e-09 3.0811926e-09 -3.2246501 0 Loop time of 9.36758 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22438452794 -3.22465006188 -3.22465006188 Force two-norm initial, final = 0.0342387 6.12912e-11 Force max component initial, final = 0.033113 4.08813e-11 Final line search alpha, max atom move = 1 4.08813e-11 Iterations, force evaluations = 851 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4196 | 8.4196 | 8.4196 | 0.0 | 89.88 Neigh | 0.0046709 | 0.0046709 | 0.0046709 | 0.0 | 0.05 Comm | 0.27585 | 0.27585 | 0.27585 | 0.0 | 2.94 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.018376 | 0.018376 | 0.018376 | 0.0 | 0.20 Other | | 0.6488 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540159 -3.2269895 -3.2269895 -7.4541971 -0.13234982 0.055950006 -22.286191 -3.2269895 0 540200 -3.2272239 -3.2272239 0.65206539 1.1949273 0.055290522 0.70597837 -3.2272239 0 540300 -3.2272393 -3.2272393 -0.10795457 -0.27993008 -0.38726972 0.3433361 -3.2272393 0 540400 -3.2272395 -3.2272395 -0.066962429 -0.024658434 -0.17472595 -0.0015029008 -3.2272395 0 540500 -3.2272395 -3.2272395 -0.0011248999 0.0042841398 9.3799369e-07 -0.0076597777 -3.2272395 0 540572 -3.2272395 -3.2272395 -7.6246917e-05 -4.3693765e-05 -1.674772e-05 -0.00016829927 -3.2272395 0 Loop time of 4.52698 on 1 procs for 413 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22698953103 -3.2272395315 -3.2272395315 Force two-norm initial, final = 0.0332482 2.83778e-07 Force max component initial, final = 0.0321315 2.42667e-07 Final line search alpha, max atom move = 0.5 1.21333e-07 Iterations, force evaluations = 413 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1417 | 4.1417 | 4.1417 | 0.0 | 91.49 Neigh | 0.05354 | 0.05354 | 0.05354 | 0.0 | 1.18 Comm | 0.086231 | 0.086231 | 0.086231 | 0.0 | 1.90 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.02 Other | | 0.2444 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540572 -3.2293567 -3.2293567 -6.6171961 -0.96961649 0.6507544 -19.532726 -3.2293567 0 540600 -3.2295361 -3.2295361 -0.13273108 0.466988 -0.52109831 -0.34408292 -3.2295361 0 540700 -3.2295466 -3.2295466 0.024987231 -0.087672629 0.21286759 -0.050233272 -3.2295466 0 540800 -3.2295468 -3.2295468 -0.029954681 -0.0073124276 -0.064033393 -0.018518221 -3.2295468 0 540900 -3.2295469 -3.2295469 0.078921967 0.035252709 0.11154746 0.089965732 -3.2295469 0 541000 -3.2295469 -3.2295469 0.0026493511 0.00403746 0.0022897943 0.0016207989 -3.2295469 0 541100 -3.2295469 -3.2295469 1.7242298e-05 0.00013077057 2.7847872e-05 -0.00010689155 -3.2295469 0 541200 -3.2295469 -3.2295469 -9.5107981e-07 -1.2285585e-06 2.0980105e-07 -1.834482e-06 -3.2295469 0 541278 -3.2295469 -3.2295469 5.800719e-11 -2.7291745e-10 9.1126423e-11 3.558126e-10 -3.2295469 0 Loop time of 7.76673 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22935671909 -3.22954687684 -3.22954687684 Force two-norm initial, final = 0.0292023 1.2076e-10 Force max component initial, final = 0.0281474 3.14352e-11 Final line search alpha, max atom move = 0.5 1.57176e-11 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1741 | 7.1741 | 7.1741 | 0.0 | 92.37 Neigh | 0.0047343 | 0.0047343 | 0.0047343 | 0.0 | 0.06 Comm | 0.15048 | 0.15048 | 0.15048 | 0.0 | 1.94 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.001673 | 0.001673 | 0.001673 | 0.0 | 0.02 Other | | 0.4355 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541278 -3.231143 -3.231143 -4.933879 -1.9859115 1.4920671 -14.307793 -3.231143 0 541300 -3.2312336 -3.2312336 -0.066382066 1.0396255 -1.0606141 -0.17815751 -3.2312336 0 541400 -3.2312429 -3.2312429 0.22205344 0.16584385 0.051198376 0.44911808 -3.2312429 0 541500 -3.231243 -3.231243 0.033959446 0.04074001 0.034787593 0.026350734 -3.231243 0 541600 -3.2312431 -3.2312431 0.0052927089 0.011339517 0.012210797 -0.0076721881 -3.2312431 0 541700 -3.2312431 -3.2312431 0.001721947 -0.0053472274 0.018456288 -0.0079432198 -3.2312431 0 541800 -3.2312431 -3.2312431 1.3565439e-06 3.908307e-05 -5.6188355e-05 2.1174916e-05 -3.2312431 0 541900 -3.2312431 -3.2312431 -3.7137934e-06 -2.6909035e-05 2.8349857e-05 -1.2582203e-05 -3.2312431 0 541982 -3.2312431 -3.2312431 2.381215e-08 4.8605938e-09 3.6743132e-08 2.9832725e-08 -3.2312431 0 Loop time of 7.68942 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23114300176 -3.23124307427 -3.23124307427 Force two-norm initial, final = 0.0216636 1.32871e-10 Force max component initial, final = 0.0206094 5.29085e-11 Final line search alpha, max atom move = 0.5 2.64542e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0786 | 7.0786 | 7.0786 | 0.0 | 92.06 Neigh | 0.017852 | 0.017852 | 0.017852 | 0.0 | 0.23 Comm | 0.13293 | 0.13293 | 0.13293 | 0.0 | 1.73 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0016353 | 0.0016353 | 0.0016353 | 0.0 | 0.02 Other | | 0.4581 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541982 -3.2320363 -3.2320363 -2.4932072 -3.0155281 2.4946433 -6.9587368 -3.2320363 0 542000 -3.2320565 -3.2320565 0.41934638 -1.2199601 1.1106397 1.3673596 -3.2320565 0 542100 -3.2320592 -3.2320592 -0.28508373 -0.48218904 0.10963943 -0.48270158 -3.2320592 0 542200 -3.2320594 -3.2320594 0.048756819 0.013460817 0.074822504 0.057987137 -3.2320594 0 542300 -3.2320594 -3.2320594 -0.026878364 -0.038774654 -0.018612458 -0.023247981 -3.2320594 0 542400 -3.2320594 -3.2320594 0.0029257032 0.015835177 0.0054694146 -0.012527482 -3.2320594 0 542489 -3.2320594 -3.2320594 8.0698845e-05 4.6155725e-05 0.00010360875 9.2332059e-05 -3.2320594 0 Loop time of 5.6443 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2320362859 -3.23205941666 -3.23205941666 Force two-norm initial, final = 0.0118236 2.1183e-07 Force max component initial, final = 0.0100207 1.49163e-07 Final line search alpha, max atom move = 1 1.49163e-07 Iterations, force evaluations = 507 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1875 | 5.1875 | 5.1875 | 0.0 | 91.91 Neigh | 0.035665 | 0.035665 | 0.035665 | 0.0 | 0.63 Comm | 0.11147 | 0.11147 | 0.11147 | 0.0 | 1.97 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.02 Other | | 0.3082 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542489 -3.2319172 -3.2319172 0.31249548 -3.8297371 3.4331819 1.3340417 -3.2319172 0 542500 -3.2319186 -3.2319186 0.090171057 0.097071767 0.024342485 0.14909892 -3.2319186 0 542600 -3.2319187 -3.2319187 -0.00075235868 0.0028208298 -0.0045274476 -0.00055045826 -3.2319187 0 542700 -3.2319187 -3.2319187 -0.00030907107 1.2904293e-05 -0.00051449785 -0.00042561967 -3.2319187 0 542800 -3.2319187 -3.2319187 -2.0515796e-06 2.460239e-06 -6.5295627e-06 -2.0854151e-06 -3.2319187 0 542850 -3.2319187 -3.2319187 3.8643193e-08 5.1525307e-08 3.0658872e-08 3.3745399e-08 -3.2319187 0 Loop time of 3.97583 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 = -3.23191718268 -3.23191872416 -3.23191872416 Force two-norm initial, final = 0.00766814 3.69974e-09 Force max component initial, final = 0.00551411 9.47314e-10 Final line search alpha, max atom move = 0.5 4.73657e-10 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5318 | 3.5318 | 3.5318 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2016 | 0.2016 | 0.2016 | 0.0 | 5.07 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.02 Other | | 0.2413 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542850 -3.2309389 -3.2309389 2.8208621 -4.2475218 4.0622041 8.647904 -3.2309389 0 542900 -3.2309698 -3.2309698 0.2657947 0.188247 0.33320217 0.27593493 -3.2309698 0 543000 -3.2309721 -3.2309721 0.11013366 -0.010580766 0.080158833 0.26082291 -3.2309721 0 543100 -3.2309726 -3.2309726 0.17364772 0.08106902 0.30437325 0.1355009 -3.2309726 0 543200 -3.2309728 -3.2309728 0.063423561 0.076313209 0.12585314 -0.011895668 -3.2309728 0 543300 -3.2309728 -3.2309728 -0.010499264 -0.0048125876 -0.025261226 -0.0014239788 -3.2309728 0 543400 -3.2309728 -3.2309728 0.00055009047 0.0018846935 -0.0038831813 0.0036487592 -3.2309728 0 543500 -3.2309728 -3.2309728 0.00023392264 0.00030413036 -0.00083920355 0.0012368411 -3.2309728 0 543562 -3.2309728 -3.2309728 5.9330596e-05 -0.00019826926 0.00077618501 -0.00039992396 -3.2309728 0 Loop time of 7.80614 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 = energy tolerance Energy initial, next-to-last, final = -3.23093889068 -3.23097284975 -3.23097284975 Force two-norm initial, final = 0.0154437 1.38374e-06 Force max component initial, final = 0.0124516 1.1176e-06 Final line search alpha, max atom move = 1 1.1176e-06 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0134 | 7.0134 | 7.0134 | 0.0 | 89.84 Neigh | 0.0015311 | 0.0015311 | 0.0015311 | 0.0 | 0.02 Comm | 0.17439 | 0.17439 | 0.17439 | 0.0 | 2.23 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0017171 | 0.0017171 | 0.0017171 | 0.0 | 0.02 Other | | 0.6148 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543562 -3.2294305 -3.2294305 4.5581675 -4.273114 4.2576096 13.690007 -3.2294305 0 543600 -3.2295083 -3.2295083 -0.10993391 -0.025225127 -0.10448055 -0.20009605 -3.2295083 0 543700 -3.2295117 -3.2295117 -0.066161874 -0.025617346 -0.013268423 -0.15959985 -3.2295117 0 543800 -3.2295117 -3.2295117 0.0013623987 -0.0028932912 -0.0033310173 0.010311505 -3.2295117 0 543900 -3.2295117 -3.2295117 0.0047323335 0.0083614657 0.0056574658 0.00017806906 -3.2295117 0 543990 -3.2295117 -3.2295117 -0.00090708419 -0.00088035868 -0.00092698684 -0.00091390705 -3.2295117 0 Loop time of 4.70151 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22943051629 -3.22951169435 -3.22951169435 Force two-norm initial, final = 0.0222166 2.26585e-06 Force max component initial, final = 0.0197144 1.33508e-06 Final line search alpha, max atom move = 1 1.33508e-06 Iterations, force evaluations = 428 851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2273 | 4.2273 | 4.2273 | 0.0 | 89.91 Neigh | 0.02089 | 0.02089 | 0.02089 | 0.0 | 0.44 Comm | 0.09115 | 0.09115 | 0.09115 | 0.0 | 1.94 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.02 Other | | 0.3609 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 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 : 543990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543990 -3.2277256 -3.2277256 5.4067742 -3.9385307 4.0626607 16.096193 -3.2277256 0 544000 -3.2278131 -3.2278131 2.4082653 2.4222942 5.1977761 -0.39527436 -3.2278131 0 544100 -3.2278335 -3.2278335 -0.38580351 -0.67025788 -0.69914749 0.21199485 -3.2278335 0 544200 -3.2278349 -3.2278349 -0.04396521 0.075453884 -0.1015294 -0.10582012 -3.2278349 0 544300 -3.2278351 -3.2278351 -0.02287029 -0.057596791 -0.0039256675 -0.0070884119 -3.2278351 0 544400 -3.2278351 -3.2278351 -0.0045160825 -0.0033270677 -0.0052212285 -0.0049999513 -3.2278351 0 544500 -3.2278351 -3.2278351 -0.00041340959 -0.00027770749 -0.00014716178 -0.00081535949 -3.2278351 0 544600 -3.2278351 -3.2278351 -3.8731279e-05 -6.6127806e-06 4.1084959e-05 -0.00015066602 -3.2278351 0 544696 -3.2278351 -3.2278351 1.6677895e-08 -3.1753213e-07 4.6870065e-07 -1.0113483e-07 -3.2278351 0 Loop time of 7.75275 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22772556951 -3.22783510339 -3.22783510339 Force two-norm initial, final = 0.0253784 7.87915e-09 Force max component initial, final = 0.0231852 1.89348e-09 Final line search alpha, max atom move = 0.5 9.46738e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0878 | 7.0878 | 7.0878 | 0.0 | 91.42 Neigh | 0.020093 | 0.020093 | 0.020093 | 0.0 | 0.26 Comm | 0.21938 | 0.21938 | 0.21938 | 0.0 | 2.83 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0017505 | 0.0017505 | 0.0017505 | 0.0 | 0.02 Other | | 0.4234 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 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 : 544696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544696 -3.226066 -3.226066 5.4720375 -3.4218475 3.6030199 16.23494 -3.226066 0 544700 -3.2260933 -3.2260933 -12.406031 -19.648566 -21.627511 4.0579821 -3.2260933 0 544800 -3.2261756 -3.2261756 -0.43932737 -0.60819121 -0.59344971 -0.1163412 -3.2261756 0 544900 -3.2261762 -3.2261762 0.081647785 0.0094974808 0.081031351 0.15441452 -3.2261762 0 545000 -3.2261763 -3.2261763 -0.0011158388 0.048408728 0.0067239507 -0.058480195 -3.2261763 0 545100 -3.2261763 -3.2261763 0.0038659594 0.019403872 0.0093447676 -0.017150761 -3.2261763 0 545200 -3.2261763 -3.2261763 0.0072489882 0.0064971287 0.0081054165 0.0071444194 -3.2261763 0 545300 -3.2261763 -3.2261763 0.00029301238 -0.00043548237 -6.751514e-05 0.0013820346 -3.2261763 0 545400 -3.2261763 -3.2261763 1.113571e-06 5.5188931e-05 -3.5824328e-05 -1.6023891e-05 -3.2261763 0 545406 -3.2261763 -3.2261763 -6.4188408e-07 -9.7940948e-07 -3.3699847e-06 2.4237419e-06 -3.2261763 0 Loop time of 7.79232 on 1 procs for 710 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 = -3.22606601076 -3.22617631713 -3.22617631713 Force two-norm initial, final = 0.025269 3.52334e-08 Force max component initial, final = 0.0233921 7.43469e-09 Final line search alpha, max atom move = 0.5 3.71734e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0494 | 7.0494 | 7.0494 | 0.0 | 90.47 Neigh | 0.053529 | 0.053529 | 0.053529 | 0.0 | 0.69 Comm | 0.1706 | 0.1706 | 0.1706 | 0.0 | 2.19 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0017338 | 0.0017338 | 0.0017338 | 0.0 | 0.02 Other | | 0.5167 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545406 -3.224594 -3.224594 4.9989596 -2.8178258 3.0088907 14.805814 -3.224594 0 545500 -3.2246844 -3.2246844 0.54626696 0.45460358 0.33789456 0.84630274 -3.2246844 0 545600 -3.2246854 -3.2246854 -0.057665563 0.17345947 -0.14012784 -0.20632832 -3.2246854 0 545700 -3.2246856 -3.2246856 -0.021685527 0.0031502474 -0.085648347 0.017441519 -3.2246856 0 545800 -3.2246857 -3.2246857 0.0098377507 0.0038210038 -0.018348579 0.044040828 -3.2246857 0 545900 -3.2246857 -3.2246857 0.00020866397 -0.0012431168 -0.00036093283 0.0022300415 -3.2246857 0 546000 -3.2246857 -3.2246857 -2.7914236e-08 -2.0615051e-07 -9.6940819e-08 2.1934862e-07 -3.2246857 0 546100 -3.2246857 -3.2246857 -6.265215e-09 -1.1813485e-08 -2.437183e-08 1.738967e-08 -3.2246857 0 546112 -3.2246857 -3.2246857 -2.68749e-09 2.7985346e-09 -5.0928074e-09 -5.7681972e-09 -3.2246857 0 Loop time of 7.76237 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22459400472 -3.22468566359 -3.22468566359 Force two-norm initial, final = 0.0228782 1.79011e-11 Force max component initial, final = 0.0213397 8.31345e-12 Final line search alpha, max atom move = 1 8.31345e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9167 | 6.9167 | 6.9167 | 0.0 | 89.11 Neigh | 0.037376 | 0.037376 | 0.037376 | 0.0 | 0.48 Comm | 0.22371 | 0.22371 | 0.22371 | 0.0 | 2.88 Output | 0.0166 | 0.0166 | 0.0166 | 0.0 | 0.21 Modify | 0.0016735 | 0.0016735 | 0.0016735 | 0.0 | 0.02 Other | | 0.5663 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546112 -3.223383 -3.223383 4.201261 -2.1857967 2.3739528 12.415627 -3.223383 0 546200 -3.2234463 -3.2234463 -0.2963052 -0.54338793 -0.067534366 -0.27799332 -3.2234463 0 546300 -3.2234477 -3.2234477 0.17593263 0.18630062 0.19586141 0.14563588 -3.2234477 0 546400 -3.2234478 -3.2234478 -0.029266516 -0.0048951491 -0.065253536 -0.017650864 -3.2234478 0 546500 -3.2234478 -3.2234478 -0.0032749538 -0.0078532324 -0.014413948 0.012442319 -3.2234478 0 546600 -3.2234478 -3.2234478 -0.0013186916 -0.0024170793 -0.0015724584 3.3462721e-05 -3.2234478 0 546700 -3.2234478 -3.2234478 -1.9605946e-05 -2.0054705e-05 -1.1944997e-05 -2.6818134e-05 -3.2234478 0 546800 -3.2234478 -3.2234478 -8.9404822e-07 2.7240389e-06 -9.4452261e-07 -4.4616609e-06 -3.2234478 0 546818 -3.2234478 -3.2234478 6.9136128e-10 -1.0720589e-08 2.3509153e-08 -1.0714481e-08 -3.2234478 0 Loop time of 7.75151 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 = -3.22338295975 -3.2234477953 -3.2234477953 Force two-norm initial, final = 0.0190971 7.51372e-10 Force max component initial, final = 0.0179001 1.39564e-10 Final line search alpha, max atom move = 0.5 6.97822e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0789 | 7.0789 | 7.0789 | 0.0 | 91.32 Neigh | 0.021034 | 0.021034 | 0.021034 | 0.0 | 0.27 Comm | 0.10532 | 0.10532 | 0.10532 | 0.0 | 1.36 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0016587 | 0.0016587 | 0.0016587 | 0.0 | 0.02 Other | | 0.5443 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 546818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546818 -3.2224664 -3.2224664 3.214366 -1.5850885 1.7321792 9.4960074 -3.2224664 0 546900 -3.2225043 -3.2225043 -0.35211658 -0.44575291 -0.074610944 -0.5359859 -3.2225043 0 547000 -3.2225047 -3.2225047 -0.010872761 -0.023128885 -0.0069914621 -0.0024979352 -3.2225047 0 547100 -3.2225047 -3.2225047 0.019510971 0.020957516 0.0068746173 0.03070078 -3.2225047 0 547200 -3.2225047 -3.2225047 0.0019633104 0.0018315401 0.0017331701 0.002325221 -3.2225047 0 547300 -3.2225047 -3.2225047 0.00031604481 2.7102472e-05 -0.00027154241 0.0011925744 -3.2225047 0 547321 -3.2225047 -3.2225047 -5.9003223e-05 9.0327119e-05 -1.0852422e-05 -0.00025648436 -3.2225047 0 Loop time of 5.54516 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22246637445 -3.22250473242 -3.22250473242 Force two-norm initial, final = 0.014563 4.42836e-07 Force max component initial, final = 0.0136943 3.69874e-07 Final line search alpha, max atom move = 1 3.69874e-07 Iterations, force evaluations = 503 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9266 | 4.9266 | 4.9266 | 0.0 | 88.85 Neigh | 0.019391 | 0.019391 | 0.019391 | 0.0 | 0.35 Comm | 0.19263 | 0.19263 | 0.19263 | 0.0 | 3.47 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.02 Other | | 0.4051 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547321 -3.2218572 -3.2218572 2.1487112 -1.0074161 1.1267547 6.326795 -3.2218572 0 547400 -3.2218745 -3.2218745 -0.0012654251 -0.0050305987 -0.02205375 0.023288073 -3.2218745 0 547500 -3.2218745 -3.2218745 0.0043124549 0.016031757 4.1967187e-05 -0.00313636 -3.2218745 0 547600 -3.2218745 -3.2218745 -0.00074883933 -0.0010607115 -0.00051555622 -0.00067025027 -3.2218745 0 547674 -3.2218745 -3.2218745 -3.764576e-07 -6.8608543e-07 -8.7857455e-07 4.3528718e-07 -3.2218745 0 Loop time of 3.89557 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 = -3.22185715828 -3.22187452127 -3.22187452127 Force two-norm initial, final = 0.00968598 5.28741e-09 Force max component initial, final = 0.0091258 1.26742e-09 Final line search alpha, max atom move = 0.5 6.33712e-10 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5123 | 3.5123 | 3.5123 | 0.0 | 90.16 Neigh | 0.017858 | 0.017858 | 0.017858 | 0.0 | 0.46 Comm | 0.050714 | 0.050714 | 0.050714 | 0.0 | 1.30 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.017133 | 0.017133 | 0.017133 | 0.0 | 0.44 Other | | 0.2974 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547674 -3.2215591 -3.2215591 1.0459237 -0.49561743 0.54517347 3.0882151 -3.2215591 0 547700 -3.2215631 -3.2215631 -0.015017328 -0.0044482919 -0.070048889 0.029445195 -3.2215631 0 547800 -3.2215633 -3.2215633 -0.0030537632 0.023741531 0.001695283 -0.034598103 -3.2215633 0 547900 -3.2215633 -3.2215633 0.001559655 0.0076795584 -0.0073491865 0.0043485932 -3.2215633 0 548000 -3.2215633 -3.2215633 -0.0069058241 -0.0052596581 -0.0034835016 -0.011974313 -3.2215633 0 548100 -3.2215633 -3.2215633 0.0012237417 0.0010144662 0.0032346799 -0.00057792111 -3.2215633 0 548102 -3.2215633 -3.2215633 -0.00057146297 -0.00070556199 -0.0011165389 0.00010771198 -3.2215633 0 Loop time of 4.7012 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22155911277 -3.2215633485 -3.2215633485 Force two-norm initial, final = 0.00472936 2.00395e-06 Force max component initial, final = 0.00445508 1.61083e-06 Final line search alpha, max atom move = 1 1.61083e-06 Iterations, force evaluations = 428 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.365 | 4.365 | 4.365 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10342 | 0.10342 | 0.10342 | 0.0 | 2.20 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.02 Other | | 0.2315 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 548102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548102 -3.2215725 -3.2215725 -0.019458461 0.019092419 -0.0088488981 -0.068618903 -3.2215725 0 548200 -3.2215725 -3.2215725 0.00011701776 0.00062534827 0.00038264768 -0.00065694267 -3.2215725 0 548300 -3.2215725 -3.2215725 -0.00020057959 -0.00029919301 -0.00052739735 0.00022485159 -3.2215725 0 548400 -3.2215725 -3.2215725 1.6100528e-05 5.5442854e-05 4.1408127e-06 -1.1282084e-05 -3.2215725 0 548457 -3.2215725 -3.2215725 -1.8666381e-10 1.0390134e-07 -1.4275232e-07 3.8290991e-08 -3.2215725 0 Loop time of 3.8825 on 1 procs for 355 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 = -3.22157254408 -3.22157254658 -3.22157254658 Force two-norm initial, final = 0.000107413 1.99116e-09 Force max component initial, final = 9.8997e-05 4.08301e-10 Final line search alpha, max atom move = 0.5 2.04151e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4997 | 3.4997 | 3.4997 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051096 | 0.051096 | 0.051096 | 0.0 | 1.32 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.02 Other | | 0.3306 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548457 -3.2218973 -3.2218973 -1.0913798 0.50547453 -0.55165204 -3.2279618 -3.2218973 0 548500 -3.2219017 -3.2219017 0.0027831305 0.076295845 0.22219956 -0.29014602 -3.2219017 0 548600 -3.221902 -3.221902 0.032762798 0.010047877 0.027521887 0.06071863 -3.221902 0 548700 -3.221902 -3.221902 -0.006561955 -0.011119158 -0.0063236692 -0.0022430379 -3.221902 0 548800 -3.221902 -3.221902 7.5696176e-05 0.00031807394 0.0014140089 -0.0015049943 -3.221902 0 548900 -3.221902 -3.221902 -3.0593858e-05 -1.3074292e-05 -3.8178798e-05 -4.0528484e-05 -3.221902 0 549000 -3.221902 -3.221902 -4.0682715e-06 -5.3470212e-07 7.0396275e-06 -1.870974e-05 -3.221902 0 549100 -3.221902 -3.221902 5.5212127e-06 6.7139501e-06 1.4006127e-05 -4.156439e-06 -3.221902 0 549163 -3.221902 -3.221902 -3.8893599e-10 -3.4145568e-09 3.3233591e-09 -1.0756103e-09 -3.221902 0 Loop time of 7.69185 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 = -3.22189732506 -3.22190198933 -3.22190198933 Force two-norm initial, final = 0.00493094 1.87001e-10 Force max component initial, final = 0.004657 4.44876e-11 Final line search alpha, max atom move = 0.5 2.22438e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8962 | 6.8962 | 6.8962 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20299 | 0.20299 | 0.20299 | 0.0 | 2.64 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.02 Other | | 0.5907 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549163 -3.2225324 -3.2225324 -2.1144264 0.97715445 -1.0854256 -6.2350082 -3.2225324 0 549200 -3.2225492 -3.2225492 -0.03435271 0.48660185 -1.0636818 0.47402182 -3.2225492 0 549300 -3.2225501 -3.2225501 0.0053962151 0.0061900089 0.0019492137 0.0080494228 -3.2225501 0 549400 -3.2225501 -3.2225501 0.0028207933 0.001131361 0.0078414571 -0.00051043813 -3.2225501 0 549462 -3.2225501 -3.2225501 0.00010319629 0.00013197446 2.7065548e-05 0.00015054887 -3.2225501 0 Loop time of 3.26682 on 1 procs for 299 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22253241016 -3.22255014148 -3.22255014148 Force two-norm initial, final = 0.00953099 3.20376e-07 Force max component initial, final = 0.00899461 2.17183e-07 Final line search alpha, max atom move = 1 2.17183e-07 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9719 | 2.9719 | 2.9719 | 0.0 | 90.97 Neigh | 0.0015497 | 0.0015497 | 0.0015497 | 0.0 | 0.05 Comm | 0.06427 | 0.06427 | 0.06427 | 0.0 | 1.97 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.037337 | 0.037337 | 0.037337 | 0.0 | 1.14 Other | | 0.1916 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549462 -3.2234727 -3.2234727 -3.0623524 1.4699028 -1.6181205 -9.0388394 -3.2234727 0 549500 -3.2235073 -3.2235073 0.44087667 0.1213724 -0.3788032 1.5800608 -3.2235073 0 549600 -3.2235105 -3.2235105 0.27090763 0.38910859 0.20723272 0.21638159 -3.2235105 0 549700 -3.2235106 -3.2235106 0.035636573 0.026527688 0.038943009 0.041439023 -3.2235106 0 549800 -3.2235106 -3.2235106 0.0021241238 0.0019049211 0.0020979489 0.0023695015 -3.2235106 0 549900 -3.2235106 -3.2235106 -4.9342428e-05 -9.1851389e-05 -6.5157058e-05 8.9811634e-06 -3.2235106 0 550000 -3.2235106 -3.2235106 5.5156459e-05 3.1970682e-05 9.2591346e-06 0.00012423956 -3.2235106 0 550100 -3.2235106 -3.2235106 1.2241167e-05 1.6875705e-05 2.2547661e-05 -2.6998646e-06 -3.2235106 0 550200 -3.2235106 -3.2235106 2.1328639e-06 -1.2779363e-06 4.5423503e-06 3.1341776e-06 -3.2235106 0 550210 -3.2235106 -3.2235106 9.4139894e-08 -6.1220378e-09 2.5777732e-07 3.07644e-08 -3.2235106 0 Loop time of 8.20221 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22347268305 -3.2235105699 -3.2235105699 Force two-norm initial, final = 0.0138413 4.72029e-10 Force max component initial, final = 0.0130375 3.71746e-10 Final line search alpha, max atom move = 0.5 1.85873e-10 Iterations, force evaluations = 748 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3543 | 7.3543 | 7.3543 | 0.0 | 89.66 Neigh | 0.017815 | 0.017815 | 0.017815 | 0.0 | 0.22 Comm | 0.22193 | 0.22193 | 0.22193 | 0.0 | 2.71 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.01809 | 0.01809 | 0.01809 | 0.0 | 0.22 Other | | 0.5898 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550210 -3.2247022 -3.2247022 -3.9088974 1.9576218 -2.1531342 -11.53118 -3.2247022 0 550300 -3.2247638 -3.2247638 0.23694397 0.0055334948 0.33262652 0.3726719 -3.2247638 0 550400 -3.2247648 -3.2247648 0.13727204 0.069540533 0.22666815 0.11560743 -3.2247648 0 550500 -3.2247648 -3.2247648 0.0092239016 0.0049204617 0.013428643 0.0093226002 -3.2247648 0 550600 -3.2247648 -3.2247648 -0.00099536745 -0.0079797629 0.0030577685 0.0019358921 -3.2247648 0 550700 -3.2247648 -3.2247648 -9.8410873e-05 0.0010564673 -0.0020284952 0.00067679526 -3.2247648 0 550800 -3.2247648 -3.2247648 2.4562431e-06 -1.8611053e-05 1.4436159e-05 1.1543623e-05 -3.2247648 0 550900 -3.2247648 -3.2247648 1.4782917e-06 8.76963e-07 2.456995e-06 1.1009171e-06 -3.2247648 0 550925 -3.2247648 -3.2247648 9.3062703e-10 -4.64437e-07 -1.0823519e-07 5.7546406e-07 -3.2247648 0 Loop time of 7.72018 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22470223291 -3.22476479652 -3.22476479652 Force two-norm initial, final = 0.0177009 1.13123e-09 Force max component initial, final = 0.016629 8.29891e-10 Final line search alpha, max atom move = 0.5 4.14946e-10 Iterations, force evaluations = 715 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8864 | 6.8864 | 6.8864 | 0.0 | 89.20 Neigh | 0.019427 | 0.019427 | 0.019427 | 0.0 | 0.25 Comm | 0.23968 | 0.23968 | 0.23968 | 0.0 | 3.10 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.01786 | 0.01786 | 0.01786 | 0.0 | 0.23 Other | | 0.5565 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550925 -3.2261822 -3.2261822 -4.5587616 2.4813755 -2.6724638 -13.485196 -3.2261822 0 551000 -3.2262672 -3.2262672 0.096075261 0.52197141 -0.062963355 -0.17078227 -3.2262672 0 551100 -3.2262689 -3.2262689 -0.079576521 -0.034600624 -0.16172212 -0.042406815 -3.2262689 0 551200 -3.226269 -3.226269 0.020464459 0.011969661 0.012634156 0.036789559 -3.226269 0 551300 -3.226269 -3.226269 0.015690521 0.018877666 0.011117801 0.017076096 -3.226269 0 551400 -3.226269 -3.226269 0.011819016 0.018851157 0.0043711432 0.012234747 -3.226269 0 551500 -3.226269 -3.226269 0.00079016895 0.00099305142 0.00037831054 0.00099914489 -3.226269 0 551600 -3.226269 -3.226269 1.708309e-05 1.2793667e-05 2.0365701e-05 1.8089903e-05 -3.226269 0 551629 -3.226269 -3.226269 -1.2198837e-06 -9.7078216e-06 7.1758794e-06 -1.127709e-06 -3.226269 0 Loop time of 7.65928 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22618219414 -3.22626899321 -3.22626899321 Force two-norm initial, final = 0.0207915 2.81267e-08 Force max component initial, final = 0.0194418 1.39905e-08 Final line search alpha, max atom move = 0.5 6.99527e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9326 | 6.9326 | 6.9326 | 0.0 | 90.51 Neigh | 0.019388 | 0.019388 | 0.019388 | 0.0 | 0.25 Comm | 0.24725 | 0.24725 | 0.24725 | 0.0 | 3.23 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.0016174 | 0.0016174 | 0.0016174 | 0.0 | 0.02 Other | | 0.4582 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551629 -3.2278328 -3.2278328 -4.9322757 2.977042 -3.1673494 -14.60652 -3.2278328 0 551700 -3.22793 -3.22793 0.61719203 0.38780447 0.59091455 0.87285706 -3.22793 0 551800 -3.2279353 -3.2279353 -0.2671097 -0.050411263 -0.53401144 -0.21690638 -3.2279353 0 551900 -3.2279357 -3.2279357 -0.044915199 0.024506261 -0.098646524 -0.060605334 -3.2279357 0 552000 -3.2279358 -3.2279358 -0.013117669 -0.050689532 0.016294868 -0.004958342 -3.2279358 0 552100 -3.2279358 -3.2279358 0.0042394711 0.015549224 -0.019649001 0.016818191 -3.2279358 0 552200 -3.2279358 -3.2279358 0.014317896 0.0059501686 0.024024577 0.012978943 -3.2279358 0 552300 -3.2279358 -3.2279358 0.00099242367 0.0040988674 -0.0014259441 0.00030434778 -3.2279358 0 552355 -3.2279358 -3.2279358 1.6083069e-06 -6.7520608e-06 -2.0411406e-05 3.1988388e-05 -3.2279358 0 Loop time of 7.90171 on 1 procs for 726 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2278327709 -3.22793577139 -3.22793577139 Force two-norm initial, final = 0.0226775 1.27301e-07 Force max component initial, final = 0.0210521 4.61066e-08 Final line search alpha, max atom move = 0.5 2.30533e-08 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1405 | 7.1405 | 7.1405 | 0.0 | 90.37 Neigh | 0.041241 | 0.041241 | 0.041241 | 0.0 | 0.52 Comm | 0.23217 | 0.23217 | 0.23217 | 0.0 | 2.94 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.02 Other | | 0.4858 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 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 : 552355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552355 -3.2295092 -3.2295092 -4.8443814 3.4543988 -3.5706718 -14.416871 -3.2295092 0 552400 -3.2296033 -3.2296033 -0.1356347 1.137103 -0.89235477 -0.6516523 -3.2296033 0 552500 -3.22961 -3.22961 -0.39321868 -0.9460481 -0.30185209 0.068244161 -3.22961 0 552600 -3.2296103 -3.2296103 -0.014063176 -0.0018249518 0.030427237 -0.070791813 -3.2296103 0 552700 -3.2296104 -3.2296104 0.0029341641 0.006937947 -0.03061394 0.032478485 -3.2296104 0 552800 -3.2296104 -3.2296104 -0.0040504836 -0.0067756115 -0.023266076 0.017890237 -3.2296104 0 552900 -3.2296104 -3.2296104 -0.00065837969 -0.0022809301 -0.0058621122 0.0061679032 -3.2296104 0 553000 -3.2296104 -3.2296104 -0.00048766505 -0.0013215655 -0.002037197 0.0018957674 -3.2296104 0 553088 -3.2296104 -3.2296104 -5.7078901e-06 -2.3717106e-05 -1.5923772e-05 2.2517207e-05 -3.2296104 0 Loop time of 7.96459 on 1 procs for 733 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2295092408 -3.22961037843 -3.22961037843 Force two-norm initial, final = 0.0226788 6.44091e-08 Force max component initial, final = 0.0207722 3.41565e-08 Final line search alpha, max atom move = 0.5 1.70782e-08 Iterations, force evaluations = 733 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3413 | 7.3413 | 7.3413 | 0.0 | 92.17 Neigh | 0.03734 | 0.03734 | 0.03734 | 0.0 | 0.47 Comm | 0.11849 | 0.11849 | 0.11849 | 0.0 | 1.49 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.001611 | 0.001611 | 0.001611 | 0.0 | 0.02 Other | | 0.4656 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553088 -3.2309813 -3.2309813 -4.1165451 3.8074391 -3.8091696 -12.347905 -3.2309813 0 553100 -3.2310419 -3.2310419 -0.18546633 -0.081865299 0.12930775 -0.60384145 -3.2310419 0 553200 -3.2310543 -3.2310543 -0.028126519 -0.50363103 0.19977244 0.21947903 -3.2310543 0 553300 -3.2310556 -3.2310556 -0.044876402 0.089447816 -0.15864338 -0.065433648 -3.2310556 0 553400 -3.2310557 -3.2310557 -0.0092562457 -0.012383209 0.027513416 -0.042898944 -3.2310557 0 553500 -3.2310557 -3.2310557 0.016296514 0.010699372 0.016508341 0.021681829 -3.2310557 0 553575 -3.2310557 -3.2310557 0.00026484688 -0.00011929214 5.1382554e-05 0.00086245022 -3.2310557 0 Loop time of 5.33281 on 1 procs for 487 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 = -3.23098131461 -3.23105571842 -3.23105571842 Force two-norm initial, final = 0.020003 1.28708e-06 Force max component initial, final = 0.0177858 1.24235e-06 Final line search alpha, max atom move = 1 1.24235e-06 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7755 | 4.7755 | 4.7755 | 0.0 | 89.55 Neigh | 0.0045705 | 0.0045705 | 0.0045705 | 0.0 | 0.09 Comm | 0.15595 | 0.15595 | 0.15595 | 0.0 | 2.92 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.02 Other | | 0.3954 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553575 -3.2319389 -3.2319389 -2.5507282 3.9595227 -3.7634079 -7.8482995 -3.2319389 0 553600 -3.2319667 -3.2319667 0.49656524 0.52285084 0.20344071 0.76340417 -3.2319667 0 553700 -3.2319693 -3.2319693 -0.003136264 -0.0085339558 -0.0096173911 0.0087425549 -3.2319693 0 553800 -3.2319693 -3.2319693 -0.015998861 -0.0069105214 -0.0051352688 -0.035950792 -3.2319693 0 553900 -3.2319693 -3.2319693 0.0009558153 0.00084293222 0.00080690346 0.0012176102 -3.2319693 0 554000 -3.2319693 -3.2319693 0.00050320302 0.00046000833 0.00056234373 0.00048725699 -3.2319693 0 554076 -3.2319693 -3.2319693 6.7797513e-06 1.59714e-05 2.1378275e-07 4.1540717e-06 -3.2319693 0 Loop time of 5.44811 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23193892633 -3.23196929035 -3.23196929035 Force two-norm initial, final = 0.0141186 2.81208e-08 Force max component initial, final = 0.0113019 2.29917e-08 Final line search alpha, max atom move = 1 2.29917e-08 Iterations, force evaluations = 501 997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9155 | 4.9155 | 4.9155 | 0.0 | 90.22 Neigh | 0.0030956 | 0.0030956 | 0.0030956 | 0.0 | 0.06 Comm | 0.10733 | 0.10733 | 0.10733 | 0.0 | 1.97 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.02 Other | | 0.4208 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554076 -3.2320633 -3.2320633 -0.163537 3.7576761 -3.3635787 -0.88470845 -3.2320633 0 554100 -3.2320643 -3.2320643 0.017559564 0.059751689 0.007385545 -0.014458542 -3.2320643 0 554200 -3.2320644 -3.2320644 0.0087345377 0.012706282 0.0063877407 0.0071095903 -3.2320644 0 554300 -3.2320644 -3.2320644 0.00071328097 0.00052559827 -0.00037106536 0.00198531 -3.2320644 0 554400 -3.2320644 -3.2320644 -1.073629e-05 -5.3222317e-05 3.3176534e-06 1.7695795e-05 -3.2320644 0 554431 -3.2320644 -3.2320644 -5.9112363e-09 2.6229587e-07 -1.5665244e-07 -1.2337714e-07 -3.2320644 0 Loop time of 3.85348 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 = -3.23206327873 -3.23206437138 -3.23206437138 Force two-norm initial, final = 0.00738084 1.64181e-08 Force max component initial, final = 0.00541042 3.66491e-09 Final line search alpha, max atom move = 0.5 1.83245e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5006 | 3.5006 | 3.5006 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083177 | 0.083177 | 0.083177 | 0.0 | 2.16 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.02 Other | | 0.2687 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 554431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554431 -3.2311722 -3.2311722 2.756893 3.1411836 -2.6143706 7.7438658 -3.2311722 0 554500 -3.2311988 -3.2311988 0.27319844 0.69699313 0.53192307 -0.40932087 -3.2311988 0 554600 -3.231199 -3.231199 0.004911143 0.012890548 0.0052400688 -0.003397188 -3.231199 0 554700 -3.231199 -3.231199 0.0012418537 0.0014827353 0.00077623687 0.0014665889 -3.231199 0 554786 -3.231199 -3.231199 -1.2348121e-07 -4.1351793e-07 2.7770191e-07 -2.3462761e-07 -3.231199 0 Loop time of 3.8488 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 = -3.23117224036 -3.23119901406 -3.23119901406 Force two-norm initial, final = 0.012979 4.22047e-08 Force max component initial, final = 0.0111497 9.11643e-09 Final line search alpha, max atom move = 0.5 4.55822e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5316 | 3.5316 | 3.5316 | 0.0 | 91.76 Neigh | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.04 Comm | 0.083148 | 0.083148 | 0.083148 | 0.0 | 2.16 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.02 Other | | 0.2316 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 554786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554786 -3.2293496 -3.2293496 5.5925151 2.1728589 -1.6721976 16.276884 -3.2293496 0 554800 -3.2294435 -3.2294435 -2.140145 -2.1504788 -2.9263123 -1.3436438 -3.2294435 0 554900 -3.2294622 -3.2294622 -0.14411281 -0.073427505 -0.13691778 -0.22199315 -3.2294622 0 555000 -3.2294623 -3.2294623 -0.1012372 -0.071927493 -0.1106076 -0.12117652 -3.2294623 0 555100 -3.2294624 -3.2294624 -0.022039668 -0.030610088 -0.033534921 -0.0019739941 -3.2294624 0 555200 -3.2294624 -3.2294624 0.0048746731 0.012290412 0.011707395 -0.0093737876 -3.2294624 0 555300 -3.2294624 -3.2294624 6.8118505e-05 -5.8030134e-05 -7.6929546e-05 0.00033931519 -3.2294624 0 555400 -3.2294624 -3.2294624 -2.9594241e-06 3.5978346e-07 1.3626248e-06 -1.060068e-05 -3.2294624 0 555492 -3.2294624 -3.2294624 -2.160659e-10 7.9312316e-08 -7.8472913e-08 -1.4876013e-09 -3.2294624 0 Loop time of 7.60065 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 = -3.22934960992 -3.22946237611 -3.22946237611 Force two-norm initial, final = 0.0246332 2.66828e-10 Force max component initial, final = 0.0234392 1.1425e-10 Final line search alpha, max atom move = 0.5 5.71251e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8862 | 6.8862 | 6.8862 | 0.0 | 90.60 Neigh | 0.0045891 | 0.0045891 | 0.0045891 | 0.0 | 0.06 Comm | 0.18177 | 0.18177 | 0.18177 | 0.0 | 2.39 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.02 Other | | 0.5263 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555492 -3.2269148 -3.2269148 7.7415411 1.0643346 -0.7714341 22.931723 -3.2269148 0 555500 -3.2270624 -3.2270624 -5.3049944 -8.3242933 -7.1313038 -0.45938615 -3.2270624 0 555600 -3.2271298 -3.2271298 -0.13018049 0.011187091 -0.24679208 -0.15493648 -3.2271298 0 555700 -3.2271301 -3.2271301 0.019770296 0.0029065835 0.035327585 0.021076721 -3.2271301 0 555800 -3.2271301 -3.2271301 -0.025342134 -0.021610023 -0.057720458 0.0033040795 -3.2271301 0 555900 -3.2271301 -3.2271301 -0.00092968599 -0.00092718364 -0.0010847267 -0.00077714763 -3.2271301 0 556000 -3.2271301 -3.2271301 -7.9164334e-05 -0.00020500607 -0.00026366471 0.00023117777 -3.2271301 0 556100 -3.2271301 -3.2271301 1.6056752e-05 1.7770374e-05 8.8960006e-06 2.1503882e-05 -3.2271301 0 556154 -3.2271301 -3.2271301 -6.5629952e-06 -6.339414e-06 -1.8537354e-06 -1.1495836e-05 -3.2271301 0 Loop time of 7.14988 on 1 procs for 662 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22691475569 -3.22713014109 -3.22713014109 Force two-norm initial, final = 0.0342942 1.91461e-08 Force max component initial, final = 0.0330322 1.65578e-08 Final line search alpha, max atom move = 1 1.65578e-08 Iterations, force evaluations = 662 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4652 | 6.4652 | 6.4652 | 0.0 | 90.42 Neigh | 0.054912 | 0.054912 | 0.054912 | 0.0 | 0.77 Comm | 0.21672 | 0.21672 | 0.21672 | 0.0 | 3.03 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.001513 | 0.001513 | 0.001513 | 0.0 | 0.02 Other | | 0.4112 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 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 : 556154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556154 -3.2242474 -3.2242474 8.8901646 0.050479623 -0.074989026 26.695003 -3.2242474 0 556200 -3.2245223 -3.2245223 0.2136989 0.10005986 0.33035119 0.21068564 -3.2245223 0 556300 -3.2245307 -3.2245307 0.084971737 -0.070060838 0.016973275 0.30800277 -3.2245307 0 556400 -3.2245313 -3.2245313 -0.018481549 -0.26286247 -0.082090523 0.28950835 -3.2245313 0 556500 -3.2245315 -3.2245315 -0.014199013 -0.11045906 -0.04582316 0.11368518 -3.2245315 0 556600 -3.2245316 -3.2245316 0.0038344306 -0.0056214118 0.003270051 0.013854653 -3.2245316 0 556700 -3.2245316 -3.2245316 0.00757709 0.016550099 -0.00892682 0.015107991 -3.2245316 0 556800 -3.2245316 -3.2245316 0.0056618679 0.0030859224 0.010513616 0.0033860647 -3.2245316 0 556900 -3.2245316 -3.2245316 -0.00015317448 -0.00025440432 -0.00024723524 4.2116129e-05 -3.2245316 0 557000 -3.2245316 -3.2245316 -1.5348513e-05 -6.0841928e-05 -4.7797859e-05 6.2594247e-05 -3.2245316 0 557100 -3.2245316 -3.2245316 4.6871776e-10 -1.4118718e-09 -5.7545091e-09 8.5725343e-09 -3.2245316 0 557182 -3.2245316 -3.2245316 -3.8711571e-11 1.6326206e-11 -8.6887681e-11 -4.5573239e-11 -3.2245316 0 Loop time of 11.1104 on 1 procs for 1028 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 = -3.22424736323 -3.22453158188 -3.22453158188 Force two-norm initial, final = 0.0398425 3.09195e-13 Force max component initial, final = 0.0384693 1.25269e-13 Final line search alpha, max atom move = 0.5 6.26343e-14 Iterations, force evaluations = 1028 2051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.019 | 10.019 | 10.019 | 0.0 | 90.18 Neigh | 0.024881 | 0.024881 | 0.024881 | 0.0 | 0.22 Comm | 0.3286 | 0.3286 | 0.3286 | 0.0 | 2.96 Output | 0.020758 | 0.020758 | 0.020758 | 0.0 | 0.19 Modify | 0.0024028 | 0.0024028 | 0.0024028 | 0.0 | 0.02 Other | | 0.7142 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24942 ave 24942 max 24942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24942 Ave neighs/atom = 215.017 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557182 -3.2216377 -3.2216377 9.1152152 -0.69533802 0.35704751 27.683936 -3.2216377 0 557200 -3.221904 -3.221904 -0.84145849 -1.1505689 -0.13965473 -1.2341518 -3.221904 0 557300 -3.2219387 -3.2219387 0.060267213 0.03087663 0.02676166 0.12316335 -3.2219387 0 557400 -3.2219389 -3.2219389 -0.096261631 -0.071973749 -0.068859523 -0.14795162 -3.2219389 0 557500 -3.2219389 -3.2219389 0.010461413 0.0089845724 0.0087631779 0.013636489 -3.2219389 0 557600 -3.2219389 -3.2219389 0.00023801439 0.00013088441 0.00066317931 -8.0020541e-05 -3.2219389 0 557700 -3.2219389 -3.2219389 -0.00023186254 -0.00017704134 -0.00040570813 -0.00011283814 -3.2219389 0 557800 -3.2219389 -3.2219389 6.3293591e-07 -8.8512583e-07 1.196159e-06 1.5877746e-06 -3.2219389 0 557900 -3.2219389 -3.2219389 1.6934577e-08 3.1646714e-08 6.4713209e-09 1.2685696e-08 -3.2219389 0 557914 -3.2219389 -3.2219389 -4.4723149e-09 -1.1425027e-08 1.2473665e-09 -3.2392838e-09 -3.2219389 0 Loop time of 7.87451 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22163765546 -3.22193888624 -3.22193888624 Force two-norm initial, final = 0.0413128 2.47818e-11 Force max component initial, final = 0.0399147 1.64836e-11 Final line search alpha, max atom move = 0.5 8.24179e-12 Iterations, force evaluations = 732 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0677 | 7.0677 | 7.0677 | 0.0 | 89.75 Neigh | 0.020864 | 0.020864 | 0.020864 | 0.0 | 0.26 Comm | 0.11829 | 0.11829 | 0.11829 | 0.0 | 1.50 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.017972 | 0.017972 | 0.017972 | 0.0 | 0.23 Other | | 0.6494 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 557914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557914 -3.2192527 -3.2192527 8.6742025 -1.1423128 0.57813872 26.586782 -3.2192527 0 558000 -3.2195227 -3.2195227 0.024155209 -0.74755219 0.49192868 0.32808914 -3.2195227 0 558100 -3.2195294 -3.2195294 0.10582848 -0.13287594 0.32961719 0.12074419 -3.2195294 0 558200 -3.2195296 -3.2195296 0.049259516 0.0055592763 0.1476359 -0.0054166267 -3.2195296 0 558300 -3.2195297 -3.2195297 -0.0030536274 -0.004716162 0.0069651952 -0.011409916 -3.2195297 0 558400 -3.2195297 -3.2195297 -7.9192976e-05 -0.0016366021 -0.00058403007 0.0019830532 -3.2195297 0 558500 -3.2195297 -3.2195297 0.00032140213 0.0013097066 8.992159e-06 -0.0003544924 -3.2195297 0 558600 -3.2195297 -3.2195297 -2.7797351e-05 -6.8042044e-05 -1.9467751e-05 4.1177411e-06 -3.2195297 0 558621 -3.2195297 -3.2195297 -2.197541e-08 -2.7230276e-08 -1.4582564e-09 -3.7237698e-08 -3.2195297 0 Loop time of 7.68133 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 = -3.21925274623 -3.21952967887 -3.21952967887 Force two-norm initial, final = 0.0396856 4.17937e-09 Force max component initial, final = 0.0383538 8.25036e-10 Final line search alpha, max atom move = 0.5 4.12518e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0181 | 7.0181 | 7.0181 | 0.0 | 91.37 Neigh | 0.041129 | 0.041129 | 0.041129 | 0.0 | 0.54 Comm | 0.14975 | 0.14975 | 0.14975 | 0.0 | 1.95 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.017836 | 0.017836 | 0.017836 | 0.0 | 0.23 Other | | 0.4543 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 558621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558621 -3.2188483 -3.2188483 2.2659518 0.5214208 -0.69916212 6.9755967 -3.2188483 0 558700 -3.2188688 -3.2188688 -0.039498116 -0.027502305 -0.04935854 -0.041633503 -3.2188688 0 558800 -3.218869 -3.218869 -0.009488814 -0.010820918 -0.0067043088 -0.010941215 -3.218869 0 558900 -3.218869 -3.218869 0.00077042434 0.00075993681 0.0011726357 0.00037870052 -3.218869 0 559000 -3.218869 -3.218869 -0.00071629151 -0.00055017701 -0.00096083986 -0.00063785767 -3.218869 0 559100 -3.218869 -3.218869 3.4947287e-05 4.3339971e-05 1.1412636e-05 5.0089256e-05 -3.218869 0 559200 -3.218869 -3.218869 -2.7451835e-05 8.7265538e-06 -6.5672769e-05 -2.5409291e-05 -3.218869 0 559245 -3.218869 -3.218869 -1.1342887e-07 1.9894413e-06 -2.5337858e-06 2.0405789e-07 -3.218869 0 Loop time of 6.84785 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 = -3.21884827231 -3.2188690346 -3.2188690346 Force two-norm initial, final = 0.0104731 5.08074e-09 Force max component initial, final = 0.0100684 3.65783e-09 Final line search alpha, max atom move = 1 3.65783e-09 Iterations, force evaluations = 624 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1841 | 6.1841 | 6.1841 | 0.0 | 90.31 Neigh | 0.017819 | 0.017819 | 0.017819 | 0.0 | 0.26 Comm | 0.163 | 0.163 | 0.163 | 0.0 | 2.38 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.0017824 | 0.0017824 | 0.0017824 | 0.0 | 0.03 Other | | 0.481 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559245 -3.216504 -3.216504 7.913136 -1.2110256 0.49486758 24.455566 -3.216504 0 559300 -3.2167343 -3.2167343 0.24045187 0.27512455 0.44323937 0.0029917006 -3.2167343 0 559400 -3.2167386 -3.2167386 -0.052938477 -0.21187879 -0.1293695 0.18243286 -3.2167386 0 559500 -3.2167387 -3.2167387 -0.0052175366 0.016347999 0.0033800572 -0.035380666 -3.2167387 0 559600 -3.2167388 -3.2167388 -0.013679402 -0.012639568 -0.015627904 -0.012770734 -3.2167388 0 559700 -3.2167388 -3.2167388 0.00034708713 0.0059731176 -0.00066267861 -0.0042691776 -3.2167388 0 559800 -3.2167388 -3.2167388 -0.0011538219 -0.010372373 0.0066750436 0.00023586341 -3.2167388 0 559900 -3.2167388 -3.2167388 -9.13646e-05 5.9163895e-05 -0.00025611607 -7.714162e-05 -3.2167388 0 559951 -3.2167388 -3.2167388 3.8951634e-09 4.82173e-07 -7.0502646e-07 2.3453895e-07 -3.2167388 0 Loop time of 7.71404 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 = -3.21650399656 -3.21673876082 -3.21673876082 Force two-norm initial, final = 0.0364957 2.60008e-08 Force max component initial, final = 0.0353042 6.25611e-09 Final line search alpha, max atom move = 0.5 3.12806e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9435 | 6.9435 | 6.9435 | 0.0 | 90.01 Neigh | 0.035565 | 0.035565 | 0.035565 | 0.0 | 0.46 Comm | 0.17068 | 0.17068 | 0.17068 | 0.0 | 2.21 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 0.02 Other | | 0.5623 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559951 -3.214757 -3.214757 6.8096785 -1.2482269 0.50477266 21.17249 -3.214757 0 560000 -3.2149288 -3.2149288 -0.057685259 0.27709213 -0.33176708 -0.11838083 -3.2149288 0 560100 -3.2149349 -3.2149349 0.10086937 0.15615037 -0.017195776 0.1636535 -3.2149349 0 560200 -3.214935 -3.214935 -0.015906348 -0.090397401 0.021117416 0.021560942 -3.214935 0 560300 -3.2149351 -3.2149351 -0.0041151868 0.0011090184 0.005770839 -0.019225418 -3.2149351 0 560400 -3.2149351 -3.2149351 0.0010580671 0.0025569917 -0.0015658511 0.0021830606 -3.2149351 0 560500 -3.2149351 -3.2149351 0.00016062848 0.00034767692 0.00023538131 -0.00010117278 -3.2149351 0 560600 -3.2149351 -3.2149351 1.4598077e-05 3.2951175e-06 3.0513859e-05 9.9852548e-06 -3.2149351 0 560657 -3.2149351 -3.2149351 6.7840315e-09 1.9762884e-07 2.5470767e-06 -2.7243535e-06 -3.2149351 0 Loop time of 7.68513 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21475695253 -3.21493507475 -3.21493507475 Force two-norm initial, final = 0.0316045 3.69653e-08 Force max component initial, final = 0.0305809 9.43809e-09 Final line search alpha, max atom move = 0.5 4.71904e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9167 | 6.9167 | 6.9167 | 0.0 | 90.00 Neigh | 0.038764 | 0.038764 | 0.038764 | 0.0 | 0.50 Comm | 0.13397 | 0.13397 | 0.13397 | 0.0 | 1.74 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.001672 | 0.001672 | 0.001672 | 0.0 | 0.02 Other | | 0.5938 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560657 -3.2133279 -3.2133279 5.6567924 -1.1588679 0.45069361 17.678552 -3.2133279 0 560700 -3.2134487 -3.2134487 0.051064959 -0.43708393 0.72509991 -0.1348211 -3.2134487 0 560800 -3.213454 -3.213454 0.065464105 0.073772632 0.043775679 0.078844005 -3.213454 0 560900 -3.2134541 -3.2134541 -0.035548412 -0.042719067 -0.045124087 -0.018802082 -3.2134541 0 561000 -3.2134541 -3.2134541 0.0037121038 0.0014636198 0.0084271163 0.0012455755 -3.2134541 0 561092 -3.2134541 -3.2134541 0.00081301845 0.00092996415 0.00061559655 0.00089349464 -3.2134541 0 Loop time of 4.73278 on 1 procs for 435 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 = -3.21332789658 -3.2134540792 -3.2134540792 Force two-norm initial, final = 0.0263948 2.08791e-06 Force max component initial, final = 0.0255465 1.34445e-06 Final line search alpha, max atom move = 1 1.34445e-06 Iterations, force evaluations = 435 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3103 | 4.3103 | 4.3103 | 0.0 | 91.07 Neigh | 0.004617 | 0.004617 | 0.004617 | 0.0 | 0.10 Comm | 0.071281 | 0.071281 | 0.071281 | 0.0 | 1.51 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.02 Other | | 0.3454 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561092 -3.212197 -3.212197 4.5287408 -0.98445482 0.3795566 14.191121 -3.212197 0 561100 -3.2122544 -3.2122544 -5.9163352 -3.0200602 -9.101347 -5.6275982 -3.2122544 0 561200 -3.2122796 -3.2122796 0.05690531 0.12151421 0.0085479261 0.040653796 -3.2122796 0 561300 -3.2122797 -3.2122797 0.042961117 -0.017704712 0.045775036 0.10081303 -3.2122797 0 561400 -3.2122798 -3.2122798 0.022962478 0.059365906 0.017242244 -0.0077207171 -3.2122798 0 561500 -3.2122798 -3.2122798 0.0010167547 -8.013643e-05 0.0012130371 0.0019173634 -3.2122798 0 561600 -3.2122798 -3.2122798 -1.1385674e-05 -2.9197736e-05 -0.00014342238 0.00013846309 -3.2122798 0 561700 -3.2122798 -3.2122798 -2.9727084e-07 -4.2680207e-07 -3.0336242e-07 -1.6164804e-07 -3.2122798 0 561791 -3.2122798 -3.2122798 -6.4865745e-08 -1.6372602e-07 -6.9958592e-08 3.9087379e-08 -3.2122798 0 Loop time of 7.64718 on 1 procs for 699 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21219702206 -3.2122797566 -3.2122797566 Force two-norm initial, final = 0.0211903 2.66725e-10 Force max component initial, final = 0.0205154 2.36776e-10 Final line search alpha, max atom move = 1 2.36776e-10 Iterations, force evaluations = 699 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7732 | 6.7732 | 6.7732 | 0.0 | 88.57 Neigh | 0.053646 | 0.053646 | 0.053646 | 0.0 | 0.70 Comm | 0.24421 | 0.24421 | 0.24421 | 0.0 | 3.19 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.017974 | 0.017974 | 0.017974 | 0.0 | 0.24 Other | | 0.5579 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561791 -3.2113439 -3.2113439 3.4369841 -0.77817745 0.29540499 10.793725 -3.2113439 0 561800 -3.2113807 -3.2113807 -0.93993922 3.2720583 -4.5337942 -1.5580818 -3.2113807 0 561900 -3.2113923 -3.2113923 0.24357659 0.098879541 0.11859535 0.51325488 -3.2113923 0 562000 -3.2113926 -3.2113926 0.098076569 0.1236284 0.20039259 -0.029791286 -3.2113926 0 562100 -3.2113927 -3.2113927 0.02266626 0.016353078 -0.0031852207 0.054830924 -3.2113927 0 562200 -3.2113927 -3.2113927 0.00010844968 0.0011651323 -0.00026197179 -0.00057781151 -3.2113927 0 562300 -3.2113927 -3.2113927 0.0021774655 0.0041865918 0.0010885882 0.0012572164 -3.2113927 0 562400 -3.2113927 -3.2113927 0.0002253775 0.00055012724 -0.00035961283 0.00048561809 -3.2113927 0 562500 -3.2113927 -3.2113927 0.00041985519 0.000268328 0.0013463534 -0.00035511586 -3.2113927 0 562600 -3.2113927 -3.2113927 -0.0003932004 -0.00048370573 -0.00032633486 -0.0003695606 -3.2113927 0 562700 -3.2113927 -3.2113927 2.5153246e-05 9.2005264e-06 1.2776095e-06 6.4981601e-05 -3.2113927 0 562800 -3.2113927 -3.2113927 -3.9219969e-07 3.749072e-06 -1.002268e-06 -3.9234031e-06 -3.2113927 0 562853 -3.2113927 -3.2113927 -5.6465003e-08 -6.7732125e-08 -4.2339469e-08 -5.9323414e-08 -3.2113927 0 Loop time of 11.4831 on 1 procs for 1062 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 = -3.21134393087 -3.2113926847 -3.2113926847 Force two-norm initial, final = 0.016119 1.77305e-09 Force max component initial, final = 0.0156093 3.76526e-10 Final line search alpha, max atom move = 0.5 1.88263e-10 Iterations, force evaluations = 1062 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.365 | 10.365 | 10.365 | 0.0 | 90.26 Neigh | 0.019376 | 0.019376 | 0.019376 | 0.0 | 0.17 Comm | 0.27699 | 0.27699 | 0.27699 | 0.0 | 2.41 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.00 Modify | 0.0024238 | 0.0024238 | 0.0024238 | 0.0 | 0.02 Other | | 0.8191 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562853 -3.2107508 -3.2107508 2.3972141 -0.5593234 0.20875298 7.5422129 -3.2107508 0 562900 -3.2107733 -3.2107733 0.93278516 1.0422976 1.0882805 0.66777734 -3.2107733 0 563000 -3.2107748 -3.2107748 0.16807974 0.084858849 0.15964707 0.25973331 -3.2107748 0 563100 -3.210775 -3.210775 0.0313316 0.029189595 0.00059141644 0.06421379 -3.210775 0 563200 -3.210775 -3.210775 0.0028587597 -0.0017687415 -0.0085380102 0.018883031 -3.210775 0 563300 -3.210775 -3.210775 -0.0035316081 -0.0093400455 0.0065709684 -0.0078257472 -3.210775 0 563400 -3.210775 -3.210775 0.0001001593 -0.0014072085 0.0022510186 -0.00054333218 -3.210775 0 563500 -3.210775 -3.210775 0.00063768397 -0.00028578337 0.0019458109 0.00025302435 -3.210775 0 563600 -3.210775 -3.210775 -0.0019172544 -0.003035382 -0.0014615134 -0.0012548677 -3.210775 0 563700 -3.210775 -3.210775 -5.3772583e-05 -0.00028215366 6.8597444e-05 5.2238465e-05 -3.210775 0 563800 -3.210775 -3.210775 -1.1142291e-06 1.8558847e-06 -1.1393034e-05 6.1944619e-06 -3.210775 0 563900 -3.210775 -3.210775 -1.8401327e-06 -6.7356381e-07 -3.8765385e-06 -9.7029585e-07 -3.210775 0 564000 -3.210775 -3.210775 -7.5403691e-08 -7.255923e-08 -1.516932e-07 -1.9586442e-09 -3.210775 0 564100 -3.210775 -3.210775 -1.1648882e-07 -2.7183448e-07 1.1510208e-07 -1.9273405e-07 -3.210775 0 564200 -3.210775 -3.210775 -5.3729562e-09 -6.1683337e-09 -2.6792182e-09 -7.2713166e-09 -3.210775 0 564300 -3.210775 -3.210775 6.5771249e-09 1.1837956e-08 5.6861116e-09 2.2073071e-09 -3.210775 0 564400 -3.210775 -3.210775 2.7974559e-10 4.090526e-10 5.026164e-11 3.7992253e-10 -3.210775 0 564418 -3.210775 -3.210775 1.0798544e-10 4.7615334e-11 1.4822713e-10 1.2811386e-10 -3.210775 0 Loop time of 16.8195 on 1 procs for 1565 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21075083494 -3.21077504475 -3.21077504475 Force two-norm initial, final = 0.0112634 3.05004e-13 Force max component initial, final = 0.01091 2.14452e-13 Final line search alpha, max atom move = 1 2.14452e-13 Iterations, force evaluations = 1565 3101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.201 | 15.201 | 15.201 | 0.0 | 90.38 Neigh | 0.035784 | 0.035784 | 0.035784 | 0.0 | 0.21 Comm | 0.61609 | 0.61609 | 0.61609 | 0.0 | 3.66 Output | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.00 Modify | 0.0036204 | 0.0036204 | 0.0036204 | 0.0 | 0.02 Other | | 0.9626 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564418 -3.2104045 -3.2104045 1.4161741 -0.32330135 0.13440722 4.4374165 -3.2104045 0 564500 -3.2104129 -3.2104129 0.063258884 0.29003776 -0.26179399 0.16153288 -3.2104129 0 564600 -3.210413 -3.210413 0.0044314201 0.018929722 -0.0013034764 -0.0043319851 -3.210413 0 564700 -3.210413 -3.210413 0.0012562004 0.00067735293 0.0033866012 -0.00029535298 -3.210413 0 564800 -3.210413 -3.210413 -6.4929035e-06 2.4636179e-06 -1.1092371e-05 -1.0849958e-05 -3.210413 0 564809 -3.210413 -3.210413 -2.1645191e-05 -5.6616609e-05 -6.2710128e-05 5.4391163e-05 -3.210413 0 Loop time of 4.24843 on 1 procs for 391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21040454696 -3.21041302635 -3.21041302635 Force two-norm initial, final = 0.00662434 1.65547e-07 Force max component initial, final = 0.00642006 9.07386e-08 Final line search alpha, max atom move = 0.5 4.53693e-08 Iterations, force evaluations = 391 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8594 | 3.8594 | 3.8594 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036263 | 0.036263 | 0.036263 | 0.0 | 0.85 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.02 Other | | 0.3516 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564809 -3.2102971 -3.2102971 0.44272558 -0.099890161 0.036882671 1.3911842 -3.2102971 0 564900 -3.2102979 -3.2102979 0.025063492 0.018436204 0.04126286 0.015491413 -3.2102979 0 565000 -3.2102979 -3.2102979 0.0055427705 0.0043960021 0.0062218808 0.0060104285 -3.2102979 0 565100 -3.2102979 -3.2102979 0.015754607 0.016848912 0.011093427 0.019321483 -3.2102979 0 565164 -3.2102979 -3.2102979 -2.1447627e-07 -5.1643997e-08 -5.5036307e-07 -4.1421743e-08 -3.2102979 0 Loop time of 3.85637 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 = -3.21029708905 -3.21029794271 -3.21029794271 Force two-norm initial, final = 0.00207694 2.90223e-08 Force max component initial, final = 0.002013 5.40904e-09 Final line search alpha, max atom move = 0.5 2.70452e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5364 | 3.5364 | 3.5364 | 0.0 | 91.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066769 | 0.066769 | 0.066769 | 0.0 | 1.73 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.02 Other | | 0.2522 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565164 -3.2104259 -3.2104259 -0.48347337 0.12469533 -0.041160898 -1.5339545 -3.2104259 0 565200 -3.2104268 -3.2104268 0.013164144 -0.21071929 -0.096914624 0.34712635 -3.2104268 0 565300 -3.2104269 -3.2104269 -0.034460436 -0.017028509 -0.047744749 -0.038608048 -3.2104269 0 565400 -3.210427 -3.210427 0.0012421909 0.0028432984 0.00048049068 0.00040278357 -3.210427 0 565500 -3.210427 -3.210427 6.4746926e-05 -0.00018412811 4.3935302e-05 0.00033443359 -3.210427 0 565517 -3.210427 -3.210427 7.8237558e-06 9.3206663e-05 -9.0960039e-05 2.1224643e-05 -3.210427 0 Loop time of 3.85257 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 = -3.21042589246 -3.21042695152 -3.21042695152 Force two-norm initial, final = 0.00229192 2.01376e-07 Force max component initial, final = 0.00221966 1.34866e-07 Final line search alpha, max atom move = 0.5 6.74331e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4221 | 3.4221 | 3.4221 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14835 | 0.14835 | 0.14835 | 0.0 | 3.85 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.02 Other | | 0.2811 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565517 -3.2107945 -3.2107945 -1.4170647 0.31100969 -0.13913641 -4.4230675 -3.2107945 0 565600 -3.2108031 -3.2108031 -0.15505913 -0.21916374 -0.17306319 -0.072950459 -3.2108031 0 565700 -3.2108034 -3.2108034 0.03988147 0.059662753 -0.04465863 0.10464029 -3.2108034 0 565800 -3.2108034 -3.2108034 0.001644057 0.0030447771 0.013431004 -0.01154361 -3.2108034 0 565900 -3.2108034 -3.2108034 0.00071583699 -0.00078705118 -0.0070086831 0.0099432452 -3.2108034 0 566000 -3.2108034 -3.2108034 0.0038542505 0.0046492918 0.0095650009 -0.0026515412 -3.2108034 0 566100 -3.2108034 -3.2108034 -0.0021139608 -0.0019780475 -0.0025692149 -0.0017946202 -3.2108034 0 566200 -3.2108034 -3.2108034 0.0016634425 0.00094134825 0.00066929705 0.0033796821 -3.2108034 0 566300 -3.2108034 -3.2108034 0.00029957702 0.00079327401 5.802163e-05 4.7435431e-05 -3.2108034 0 566381 -3.2108034 -3.2108034 -0.00024909122 -0.00063545998 -6.025333e-05 -5.1560349e-05 -3.2108034 0 Loop time of 9.40007 on 1 procs for 864 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21079452067 -3.21080342503 -3.21080342503 Force two-norm initial, final = 0.00660267 1.0161e-06 Force max component initial, final = 0.00640001 9.19374e-07 Final line search alpha, max atom move = 1 9.19374e-07 Iterations, force evaluations = 864 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6677 | 8.6677 | 8.6677 | 0.0 | 92.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20669 | 0.20669 | 0.20669 | 0.0 | 2.20 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0020781 | 0.0020781 | 0.0020781 | 0.0 | 0.02 Other | | 0.5233 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566381 -3.2114118 -3.2114118 -2.3125377 0.51383833 -0.20712755 -7.2443239 -3.2114118 0 566400 -3.211432 -3.211432 -0.63194776 -0.065955379 -1.6271786 -0.20270928 -3.211432 0 566500 -3.2114359 -3.2114359 0.41633771 0.63156617 0.24437177 0.37307518 -3.2114359 0 566600 -3.2114361 -3.2114361 -0.045100528 -0.02340188 -0.059960487 -0.051939217 -3.2114361 0 566700 -3.2114361 -3.2114361 0.0016926894 -0.0032427965 0.0052455774 0.0030752874 -3.2114361 0 566737 -3.2114361 -3.2114361 3.5962802e-06 5.9231594e-06 1.7703231e-06 3.0953582e-06 -3.2114361 0 Loop time of 3.88818 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 = -3.21141176326 -3.21143608644 -3.21143608644 Force two-norm initial, final = 0.010815 2.62671e-07 Force max component initial, final = 0.010481 5.06262e-08 Final line search alpha, max atom move = 0.5 2.53131e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4362 | 3.4362 | 3.4362 | 0.0 | 88.38 Neigh | 0.017879 | 0.017879 | 0.017879 | 0.0 | 0.46 Comm | 0.083265 | 0.083265 | 0.083265 | 0.0 | 2.14 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.02 Other | | 0.3498 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566737 -3.2122916 -3.2122916 -3.2274867 0.66407577 -0.2843798 -10.062156 -3.2122916 0 566800 -3.2123388 -3.2123388 0.61963939 0.76185886 0.86311757 0.23394173 -3.2123388 0 566900 -3.2123392 -3.2123392 0.0041361605 0.0082956013 0.019203982 -0.015091102 -3.2123392 0 567000 -3.2123392 -3.2123392 -0.00076749175 0.00088195233 0.0015688542 -0.0047532818 -3.2123392 0 567100 -3.2123392 -3.2123392 -0.00023710211 -0.00025052672 -4.2729118e-06 -0.00045650672 -3.2123392 0 567200 -3.2123392 -3.2123392 -0.00012928647 -0.00018206475 -0.00030244983 9.6655188e-05 -3.2123392 0 567300 -3.2123392 -3.2123392 -7.5256871e-06 -5.1022416e-06 -2.1536089e-05 4.0612692e-06 -3.2123392 0 567400 -3.2123392 -3.2123392 -1.2218078e-06 -4.3610723e-06 7.207797e-07 -2.5130943e-08 -3.2123392 0 567441 -3.2123392 -3.2123392 -4.1197119e-08 -2.7222467e-07 1.7804328e-07 -2.9409966e-08 -3.2123392 0 Loop time of 7.70139 on 1 procs for 704 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 = -3.21229157572 -3.21233918375 -3.21233918375 Force two-norm initial, final = 0.0150173 1.52486e-09 Force max component initial, final = 0.014555 3.93664e-10 Final line search alpha, max atom move = 0.5 1.96832e-10 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9988 | 6.9988 | 6.9988 | 0.0 | 90.88 Neigh | 0.0016072 | 0.0016072 | 0.0016072 | 0.0 | 0.02 Comm | 0.18248 | 0.18248 | 0.18248 | 0.0 | 2.37 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0016 | 0.0016 | 0.0016 | 0.0 | 0.02 Other | | 0.5166 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567441 -3.2134517 -3.2134517 -4.1282607 0.81072763 -0.35388643 -12.841623 -3.2134517 0 567500 -3.2135295 -3.2135295 -0.24155425 0.54111679 -1.2312458 -0.034533759 -3.2135295 0 567600 -3.2135305 -3.2135305 -0.0030155698 -0.035650446 0.011458929 0.015144808 -3.2135305 0 567700 -3.2135305 -3.2135305 -0.00013215167 -0.00043633991 0.0001200892 -8.0204314e-05 -3.2135305 0 567794 -3.2135305 -3.2135305 2.5047754e-05 -3.8754294e-05 0.00013416284 -2.026528e-05 -3.2135305 0 Loop time of 3.85097 on 1 procs for 353 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 = -3.21345172255 -3.21353048949 -3.21353048949 Force two-norm initial, final = 0.0191643 3.11587e-07 Force max component initial, final = 0.0185705 1.93955e-07 Final line search alpha, max atom move = 0.5 9.69775e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4121 | 3.4121 | 3.4121 | 0.0 | 88.60 Neigh | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.04 Comm | 0.11964 | 0.11964 | 0.11964 | 0.0 | 3.11 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.02 Other | | 0.3168 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567794 -3.2149117 -3.2149117 -5.0222066 0.91317231 -0.40301244 -15.57678 -3.2149117 0 567800 -3.214988 -3.214988 -0.32800218 -0.48170331 -0.8980149 0.39571168 -3.214988 0 567900 -3.2150286 -3.2150286 -0.62116702 -0.33536796 -1.0263234 -0.50180967 -3.2150286 0 568000 -3.2150292 -3.2150292 0.0061108507 0.078361405 0.0048773047 -0.064906158 -3.2150292 0 568100 -3.2150293 -3.2150293 0.060504748 0.012467007 0.099910284 0.069136952 -3.2150293 0 568200 -3.2150293 -3.2150293 -0.0017188046 -0.00012049806 -0.001109256 -0.0039266599 -3.2150293 0 568300 -3.2150293 -3.2150293 -0.00084941376 -0.0030680154 -0.00054652943 0.0010663035 -3.2150293 0 568305 -3.2150293 -3.2150293 0.00061793099 0.001096614 0.0001253539 0.0006318251 -3.2150293 0 Loop time of 5.61418 on 1 procs for 511 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21491168943 -3.21502931089 -3.21502931089 Force two-norm initial, final = 0.0232428 1.90497e-06 Force max component initial, final = 0.0225181 1.58458e-06 Final line search alpha, max atom move = 1 1.58458e-06 Iterations, force evaluations = 511 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0954 | 5.0954 | 5.0954 | 0.0 | 90.76 Neigh | 0.019441 | 0.019441 | 0.019441 | 0.0 | 0.35 Comm | 0.10781 | 0.10781 | 0.10781 | 0.0 | 1.92 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.017495 | 0.017495 | 0.017495 | 0.0 | 0.31 Other | | 0.3738 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568305 -3.2166882 -3.2166882 -5.902714 0.9455713 -0.43854326 -18.21517 -3.2166882 0 568400 -3.216849 -3.216849 -0.40062212 -1.0754754 0.53695014 -0.66334113 -3.216849 0 568500 -3.2168508 -3.2168508 0.038022973 -0.055979684 0.07389118 0.096157422 -3.2168508 0 568600 -3.216851 -3.216851 0.013887441 0.010632193 -0.029873877 0.060904007 -3.216851 0 568700 -3.216851 -3.216851 -0.016211537 -0.023882223 -0.0020951109 -0.022657277 -3.216851 0 568800 -3.2168511 -3.2168511 0.0036167665 0.010588542 -0.0013968796 0.0016586376 -3.2168511 0 568900 -3.2168511 -3.2168511 -0.006721353 -0.0036553851 -0.010279124 -0.0062295497 -3.2168511 0 569000 -3.2168511 -3.2168511 0.0016763642 0.0004216272 0.0021848826 0.0024225829 -3.2168511 0 569100 -3.2168511 -3.2168511 -0.00010714916 -5.2025457e-05 8.944817e-05 -0.0003588702 -3.2168511 0 569145 -3.2168511 -3.2168511 -1.1956668e-07 -1.7039497e-05 -0.00013072878 0.00014740958 -3.2168511 0 Loop time of 9.15373 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21668818614 -3.21685105185 -3.21685105185 Force two-norm initial, final = 0.027174 2.93049e-07 Force max component initial, final = 0.0263213 2.13009e-07 Final line search alpha, max atom move = 1 2.13009e-07 Iterations, force evaluations = 840 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0923 | 8.0923 | 8.0923 | 0.0 | 88.40 Neigh | 0.037294 | 0.037294 | 0.037294 | 0.0 | 0.41 Comm | 0.25428 | 0.25428 | 0.25428 | 0.0 | 2.78 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0019524 | 0.0019524 | 0.0019524 | 0.0 | 0.02 Other | | 0.7675 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 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 : 569145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569145 -3.2187871 -3.2187871 -6.7246463 0.88228762 -0.43231657 -20.62391 -3.2187871 0 569200 -3.2189914 -3.2189914 -0.40465737 0.32960823 -2.2818302 0.7382499 -3.2189914 0 569300 -3.2189982 -3.2189982 -0.033237883 -0.057880247 0.039209347 -0.08104275 -3.2189982 0 569400 -3.2189983 -3.2189983 -0.00024623576 -0.036186247 -0.0014923824 0.036939923 -3.2189983 0 569500 -3.2189983 -3.2189983 0.00050540737 0.0012029813 0.0012847615 -0.00097152067 -3.2189983 0 569600 -3.2189983 -3.2189983 0.0010671801 0.0024322856 -0.00047014621 0.0012394009 -3.2189983 0 569686 -3.2189983 -3.2189983 -3.2078991e-06 3.8573265e-06 -5.4255904e-06 -8.0554333e-06 -3.2189983 0 Loop time of 5.94183 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21878711854 -3.21899831396 -3.21899831396 Force two-norm initial, final = 0.0307603 1.78222e-08 Force max component initial, final = 0.0297877 1.16348e-08 Final line search alpha, max atom move = 0.5 5.81739e-09 Iterations, force evaluations = 541 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4443 | 5.4443 | 5.4443 | 0.0 | 91.63 Neigh | 0.041228 | 0.041228 | 0.041228 | 0.0 | 0.69 Comm | 0.093143 | 0.093143 | 0.093143 | 0.0 | 1.57 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.02 Other | | 0.3617 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 569686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569686 -3.2211898 -3.2211898 -7.418928 0.68299051 -0.36928082 -22.570494 -3.2211898 0 569700 -3.2213868 -3.2213868 1.2007265 -0.93072934 2.555995 1.9769138 -3.2213868 0 569800 -3.2214413 -3.2214413 0.1132028 0.5071075 -0.77874651 0.6112474 -3.2214413 0 569900 -3.2214453 -3.2214453 0.023266324 -0.17290387 0.28437419 -0.04167135 -3.2214453 0 570000 -3.2214454 -3.2214454 -0.041206218 -0.034562188 -0.080111632 -0.0089448319 -3.2214454 0 570100 -3.2214455 -3.2214455 -0.011629096 -0.0088058962 -0.0086416733 -0.017439717 -3.2214455 0 570200 -3.2214455 -3.2214455 0.01593666 0.024919479 0.022690189 0.00020031259 -3.2214455 0 570300 -3.2214455 -3.2214455 0.0012037018 -0.0017700408 -0.00065524512 0.0060363914 -3.2214455 0 570400 -3.2214455 -3.2214455 -0.00038378893 -0.00055993185 -0.00027630142 -0.00031513351 -3.2214455 0 570500 -3.2214455 -3.2214455 7.2572983e-06 -8.5502249e-05 -2.1897843e-05 0.00012917199 -3.2214455 0 570600 -3.2214455 -3.2214455 1.1095852e-05 -0.00012699087 -8.8110684e-05 0.00024838911 -3.2214455 0 Loop time of 10.0504 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22118980819 -3.22144547108 -3.22144547108 Force two-norm initial, final = 0.0336578 4.28816e-07 Force max component initial, final = 0.0325819 3.58574e-07 Final line search alpha, max atom move = 1 3.58574e-07 Iterations, force evaluations = 914 1825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9 | 9 | 9 | 0.0 | 89.55 Neigh | 0.020275 | 0.020275 | 0.020275 | 0.0 | 0.20 Comm | 0.24666 | 0.24666 | 0.24666 | 0.0 | 2.45 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0022585 | 0.0022585 | 0.0022585 | 0.0 | 0.02 Other | | 0.7807 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 570600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570600 -3.2238308 -3.2238308 -7.8622339 0.30204421 -0.16539483 -23.723351 -3.2238308 0 570700 -3.2241103 -3.2241103 -0.0093146729 0.20832831 0.16974129 -0.40601362 -3.2241103 0 570800 -3.2241134 -3.2241134 0.012601524 -0.043288728 0.1801685 -0.0990752 -3.2241134 0 570900 -3.2241146 -3.2241146 0.019487741 -0.031221768 -0.1555781 0.24526309 -3.2241146 0 571000 -3.2241151 -3.2241151 0.022069453 0.024412288 0.0061696891 0.035626381 -3.2241151 0 571100 -3.2241152 -3.2241152 0.017110441 0.034841649 0.02023434 -0.0037446659 -3.2241152 0 571200 -3.2241152 -3.2241152 0.0055583255 0.0080978435 0.012380467 -0.0038033339 -3.2241152 0 571300 -3.2241152 -3.2241152 0.00033126603 0.00083431645 0.00059135794 -0.00043187631 -3.2241152 0 571400 -3.2241152 -3.2241152 0.00050138294 0.00085452824 0.00043501562 0.00021460497 -3.2241152 0 571500 -3.2241152 -3.2241152 -2.4315048e-05 6.3368405e-05 -5.656139e-05 -7.975216e-05 -3.2241152 0 571600 -3.2241152 -3.2241152 -1.7928231e-06 1.2836707e-05 -1.1898314e-05 -6.3168628e-06 -3.2241152 0 571700 -3.2241152 -3.2241152 4.5590623e-07 -4.1277647e-07 9.6376743e-07 8.1672774e-07 -3.2241152 0 571800 -3.2241152 -3.2241152 3.6214306e-07 5.2515659e-07 6.3058121e-07 -6.9308636e-08 -3.2241152 0 571846 -3.2241152 -3.2241152 2.3913649e-08 4.0831379e-08 5.4996449e-09 2.5409923e-08 -3.2241152 0 Loop time of 13.6695 on 1 procs for 1246 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2238308485 -3.22411518086 -3.22411518086 Force two-norm initial, final = 0.0353741 8.36959e-11 Force max component initial, final = 0.0342268 5.88688e-11 Final line search alpha, max atom move = 1 5.88688e-11 Iterations, force evaluations = 1246 2485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.357 | 12.357 | 12.357 | 0.0 | 90.40 Neigh | 0.055073 | 0.055073 | 0.055073 | 0.0 | 0.40 Comm | 0.34416 | 0.34416 | 0.34416 | 0.0 | 2.52 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.0029609 | 0.0029609 | 0.0029609 | 0.0 | 0.02 Other | | 0.9098 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 571846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571846 -3.2265699 -3.2265699 -7.890851 -0.31962116 0.20461576 -23.557548 -3.2265699 0 571900 -3.226836 -3.226836 0.38281454 0.18420753 1.618616 -0.65437991 -3.226836 0 572000 -3.2268489 -3.2268489 0.1390511 0.53962655 0.073544841 -0.19601811 -3.2268489 0 572100 -3.22685 -3.22685 0.15901142 0.42262561 0.18881969 -0.13441106 -3.22685 0 572200 -3.2268504 -3.2268504 -0.021945683 -0.045485593 -0.096170715 0.075819257 -3.2268504 0 572300 -3.2268504 -3.2268504 -0.0029257725 -0.0025837398 -0.00082603419 -0.0053675434 -3.2268504 0 572400 -3.2268504 -3.2268504 -0.0021872667 -0.0035205971 -0.002704983 -0.00033622005 -3.2268504 0 572500 -3.2268504 -3.2268504 -1.0220279e-05 -6.9490808e-06 -7.7004766e-06 -1.6011278e-05 -3.2268504 0 572552 -3.2268504 -3.2268504 1.2812956e-08 -7.0929727e-08 1.0633723e-06 -9.540037e-07 -3.2268504 0 Loop time of 7.763 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 = -3.22656986575 -3.22685040376 -3.22685040376 Force two-norm initial, final = 0.0351435 1.32845e-08 Force max component initial, final = 0.0339681 3.28015e-09 Final line search alpha, max atom move = 0.5 1.64008e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.946 | 6.946 | 6.946 | 0.0 | 89.48 Neigh | 0.0061727 | 0.0061727 | 0.0061727 | 0.0 | 0.08 Comm | 0.16655 | 0.16655 | 0.16655 | 0.0 | 2.15 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.017894 | 0.017894 | 0.017894 | 0.0 | 0.23 Other | | 0.6261 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572552 -3.2291652 -3.2291652 -7.2728097 -1.1914212 0.82539996 -21.452408 -3.2291652 0 572600 -3.2293819 -3.2293819 -1.0475357 -2.6193234 -0.27985213 -0.24343158 -3.2293819 0 572700 -3.2293932 -3.2293932 0.090821115 0.36075511 -0.47285892 0.38456716 -3.2293932 0 572800 -3.2293952 -3.2293952 -0.13562361 -0.050219157 -0.037005322 -0.31964636 -3.2293952 0 572900 -3.2293962 -3.2293962 0.076195844 -0.081142651 0.00046048956 0.30926969 -3.2293962 0 573000 -3.2293965 -3.2293965 -0.0091335558 -0.01071187 0.017576254 -0.034265051 -3.2293965 0 573100 -3.2293965 -3.2293965 -0.00056165346 -0.0023447238 -0.00044995681 0.0011097202 -3.2293965 0 573108 -3.2293965 -3.2293965 0.00017836607 0.00019262534 1.7591987e-05 0.00032488089 -3.2293965 0 Loop time of 6.16327 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2291651992 -3.22939652956 -3.22939652956 Force two-norm initial, final = 0.0320843 5.93692e-07 Force max component initial, final = 0.0309159 4.68242e-07 Final line search alpha, max atom move = 1 4.68242e-07 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5965 | 5.5965 | 5.5965 | 0.0 | 90.80 Neigh | 0.0047083 | 0.0047083 | 0.0047083 | 0.0 | 0.08 Comm | 0.17557 | 0.17557 | 0.17557 | 0.0 | 2.85 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.02 Other | | 0.385 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573108 -3.2312835 -3.2312835 -5.8455037 -2.2813476 1.6962169 -16.95138 -3.2312835 0 573200 -3.2314254 -3.2314254 -0.097433455 -0.39418729 0.20214873 -0.10026181 -3.2314254 0 573300 -3.2314256 -3.2314256 0.0050626514 0.0005800183 0.0029271464 0.01168079 -3.2314256 0 573400 -3.2314256 -3.2314256 8.8319286e-05 0.002844258 -0.0020478665 -0.00053143357 -3.2314256 0 573500 -3.2314256 -3.2314256 1.2623268e-06 -5.859303e-06 3.1867174e-06 6.459566e-06 -3.2314256 0 573544 -3.2314256 -3.2314256 -8.8020924e-07 -1.7595478e-06 -3.3050278e-06 2.4239479e-06 -3.2314256 0 Loop time of 4.77406 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23128345783 -3.23142560986 -3.23142560986 Force two-norm initial, final = 0.0256412 8.58433e-09 Force max component initial, final = 0.0244179 4.75891e-09 Final line search alpha, max atom move = 1 4.75891e-09 Iterations, force evaluations = 436 867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3266 | 4.3266 | 4.3266 | 0.0 | 90.63 Neigh | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 0.03 Comm | 0.087234 | 0.087234 | 0.087234 | 0.0 | 1.83 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.02 Other | | 0.3575 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573544 -3.2325819 -3.2325819 -3.5854527 -3.3907704 2.7678019 -10.13339 -3.2325819 0 573600 -3.2326284 -3.2326284 0.031582547 0.24502425 -0.35086365 0.20058705 -3.2326284 0 573700 -3.2326313 -3.2326313 -0.1414174 0.11273343 -0.43175395 -0.10523169 -3.2326313 0 573800 -3.2326315 -3.2326315 -0.050919858 0.0012192936 -0.096493072 -0.057485794 -3.2326315 0 573900 -3.2326315 -3.2326315 0.0043546387 -0.0042200065 0.025154244 -0.0078703214 -3.2326315 0 574000 -3.2326315 -3.2326315 -0.00034644517 0.008287243 -0.0053311606 -0.0039954179 -3.2326315 0 574100 -3.2326315 -3.2326315 -0.00030105916 -0.0025553667 0.0036457067 -0.0019935175 -3.2326315 0 574200 -3.2326315 -3.2326315 -6.1942574e-06 0.00024460486 -0.00013610962 -0.00012707802 -3.2326315 0 574281 -3.2326315 -3.2326315 -5.8238611e-07 -4.6589537e-06 -9.0057266e-06 1.1917522e-05 -3.2326315 0 Loop time of 8.13135 on 1 procs for 737 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 = -3.23258193935 -3.23263154367 -3.23263154367 Force two-norm initial, final = 0.0163966 2.5929e-08 Force max component initial, final = 0.0145917 1.71617e-08 Final line search alpha, max atom move = 0.5 8.58086e-09 Iterations, force evaluations = 737 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4762 | 7.4762 | 7.4762 | 0.0 | 91.94 Neigh | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.02 Comm | 0.11865 | 0.11865 | 0.11865 | 0.0 | 1.46 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0017624 | 0.0017624 | 0.0017624 | 0.0 | 0.02 Other | | 0.5329 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574281 -3.232866 -3.232866 -0.81666941 -4.2969056 3.8107856 -1.9638883 -3.232866 0 574300 -3.2328684 -3.2328684 0.40088308 0.2624163 0.8938086 0.046424337 -3.2328684 0 574400 -3.2328686 -3.2328686 0.00055734517 -0.0020543512 0.001924469 0.0018019177 -3.2328686 0 574500 -3.2328686 -3.2328686 0.0044943079 0.0031755449 0.0056511726 0.0046562063 -3.2328686 0 574539 -3.2328686 -3.2328686 0.00028433671 -0.00015351547 0.0005507994 0.00045572621 -3.2328686 0 Loop time of 2.82437 on 1 procs for 258 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23286598612 -3.23286862808 -3.23286862808 Force two-norm initial, final = 0.00877413 1.07648e-06 Force max component initial, final = 0.00618614 7.92819e-07 Final line search alpha, max atom move = 1 7.92819e-07 Iterations, force evaluations = 258 513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5773 | 2.5773 | 2.5773 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012877 | 0.012877 | 0.012877 | 0.0 | 0.46 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.02 Other | | 0.2334 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574539 -3.2322102 -3.2322102 1.857913 -4.7792547 4.5633711 5.7896227 -3.2322102 0 574600 -3.2322261 -3.2322261 -0.1698067 -0.075780794 -0.21787455 -0.21576475 -3.2322261 0 574700 -3.2322264 -3.2322264 -0.019570289 0.016313715 -0.12933255 0.054307963 -3.2322264 0 574800 -3.2322264 -3.2322264 0.006692177 0.014730299 -0.012983422 0.018329654 -3.2322264 0 574900 -3.2322264 -3.2322264 -0.0050534219 -0.0032680579 -0.011196046 -0.00069616145 -3.2322264 0 575000 -3.2322264 -3.2322264 -0.0033157137 -0.0068639895 0.0010734371 -0.0041565886 -3.2322264 0 575100 -3.2322264 -3.2322264 0.00039179943 -0.00022553616 0.00071845244 0.00068248202 -3.2322264 0 575200 -3.2322264 -3.2322264 3.8363664e-05 4.2199675e-05 5.564298e-05 1.7248338e-05 -3.2322264 0 575255 -3.2322264 -3.2322264 1.5016128e-07 1.8177611e-07 1.4031887e-07 1.2838886e-07 -3.2322264 0 Loop time of 7.84791 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 = -3.23221024269 -3.2322264479 -3.2322264479 Force two-norm initial, final = 0.0128568 1.35337e-09 Force max component initial, final = 0.00833481 2.97884e-10 Final line search alpha, max atom move = 0.5 1.48942e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1037 | 7.1037 | 7.1037 | 0.0 | 90.52 Neigh | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 0.02 Comm | 0.21546 | 0.21546 | 0.21546 | 0.0 | 2.75 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0017281 | 0.0017281 | 0.0017281 | 0.0 | 0.02 Other | | 0.5252 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575255 -3.230911 -3.230911 3.8578671 -4.7937504 4.8451132 11.522239 -3.230911 0 575300 -3.2309656 -3.2309656 0.65280772 0.63468698 0.45909872 0.86463746 -3.2309656 0 575400 -3.230969 -3.230969 -0.0016768726 -0.27047414 -0.082998742 0.34844227 -3.230969 0 575500 -3.2309697 -3.2309697 -0.006327995 -0.0031090271 0.059947438 -0.075822396 -3.2309697 0 575600 -3.2309699 -3.2309699 -0.02342094 -0.067859623 -0.049662778 0.047259582 -3.2309699 0 575700 -3.2309699 -3.2309699 -0.00019170033 0.00042817466 0.00018868115 -0.0011919568 -3.2309699 0 575800 -3.2309699 -3.2309699 0.00024981425 0.00033669881 0.00027382477 0.00013891917 -3.2309699 0 575900 -3.2309699 -3.2309699 3.9924217e-07 1.4670559e-08 5.4819863e-07 6.3485733e-07 -3.2309699 0 575961 -3.2309699 -3.2309699 -3.9828787e-10 1.9522987e-10 -6.6241958e-10 -7.276739e-10 -3.2309699 0 Loop time of 7.77005 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23091101498 -3.23096991632 -3.23096991632 Force two-norm initial, final = 0.019815 1.92002e-11 Force max component initial, final = 0.0165892 4.36274e-12 Final line search alpha, max atom move = 0.5 2.18137e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0882 | 7.0882 | 7.0882 | 0.0 | 91.22 Neigh | 0.037167 | 0.037167 | 0.037167 | 0.0 | 0.48 Comm | 0.26827 | 0.26827 | 0.26827 | 0.0 | 3.45 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.001781 | 0.001781 | 0.001781 | 0.0 | 0.02 Other | | 0.3744 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 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 : 575961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575961 -3.2293165 -3.2293165 4.9658445 -4.4241401 4.6752552 14.646418 -3.2293165 0 576000 -3.2294027 -3.2294027 -1.0422581 -2.345826 -2.0490088 1.2680606 -3.2294027 0 576100 -3.2294076 -3.2294076 -0.13239008 -0.1113326 0.14589705 -0.43173469 -3.2294076 0 576200 -3.2294084 -3.2294084 -0.062527123 -0.04906081 0.011924289 -0.15044485 -3.2294084 0 576300 -3.2294086 -3.2294086 -0.07118921 -0.060491377 -0.072968311 -0.080107943 -3.2294086 0 576400 -3.2294087 -3.2294087 -0.0060363659 -0.0077948 -0.0023540471 -0.0079602507 -3.2294087 0 576500 -3.2294087 -3.2294087 -0.00075379064 -0.0033154245 0.0051548148 -0.0041007622 -3.2294087 0 576600 -3.2294087 -3.2294087 0.00033941931 0.0018245822 0.00065550647 -0.0014618307 -3.2294087 0 576607 -3.2294087 -3.2294087 0.00020363258 -5.3782525e-05 0.0006425234 2.2156867e-05 -3.2294087 0 Loop time of 7.10376 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 = -3.22931652424 -3.2294086894 -3.2294086894 Force two-norm initial, final = 0.0237589 1.21803e-06 Force max component initial, final = 0.0210916 9.25412e-07 Final line search alpha, max atom move = 1 9.25412e-07 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2881 | 6.2881 | 6.2881 | 0.0 | 88.52 Neigh | 0.02095 | 0.02095 | 0.02095 | 0.0 | 0.29 Comm | 0.2161 | 0.2161 | 0.2161 | 0.0 | 3.04 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 0.02 Other | | 0.5767 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 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 : 576607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576607 -3.2277017 -3.2277017 5.2363219 -3.8335718 4.1782229 15.364315 -3.2277017 0 576700 -3.2278011 -3.2278011 -0.5258859 -0.34101236 -1.442197 0.20555167 -3.2278011 0 576800 -3.2278017 -3.2278017 -0.011734305 0.0081154953 -0.0062497546 -0.037068655 -3.2278017 0 576900 -3.2278018 -3.2278018 -0.0017918136 -0.0073773684 -0.00045333318 0.0024552606 -3.2278018 0 577000 -3.2278018 -3.2278018 0.00011055255 0.00034288379 0.00034430746 -0.00035553359 -3.2278018 0 577100 -3.2278018 -3.2278018 -3.5072298e-05 -3.8269427e-05 -3.9799758e-05 -2.7147707e-05 -3.2278018 0 577200 -3.2278018 -3.2278018 2.2011515e-06 -6.5268121e-07 -5.3105114e-07 7.7871869e-06 -3.2278018 0 577300 -3.2278018 -3.2278018 5.0399498e-07 7.6764915e-07 7.9183605e-07 -4.7500238e-08 -3.2278018 0 577311 -3.2278018 -3.2278018 1.0489977e-07 6.35885e-08 7.2794411e-08 1.7831641e-07 -3.2278018 0 Loop time of 7.66207 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 = -3.22770169007 -3.22780175609 -3.22780175609 Force two-norm initial, final = 0.0243523 3.69254e-10 Force max component initial, final = 0.0221313 2.56839e-10 Final line search alpha, max atom move = 0.5 1.2842e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9114 | 6.9114 | 6.9114 | 0.0 | 90.20 Neigh | 0.0031283 | 0.0031283 | 0.0031283 | 0.0 | 0.04 Comm | 0.16984 | 0.16984 | 0.16984 | 0.0 | 2.22 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0016418 | 0.0016418 | 0.0016418 | 0.0 | 0.02 Other | | 0.5758 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 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 : 577311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577311 -3.2262383 -3.2262383 4.8907331 -3.1419427 3.5093503 14.304792 -3.2262383 0 577400 -3.2263247 -3.2263247 0.089798781 0.10664148 0.13779218 0.024962683 -3.2263247 0 577500 -3.2263249 -3.2263249 0.0080955592 -0.0072614429 0.00049147208 0.031056648 -3.2263249 0 577600 -3.2263249 -3.2263249 0.0063157456 0.020498354 0.028305094 -0.029856212 -3.2263249 0 577700 -3.2263249 -3.2263249 0.0002699648 0.00038140357 0.00037252272 5.5968102e-05 -3.2263249 0 577800 -3.2263249 -3.2263249 -8.2269768e-05 -6.2410584e-05 -0.00039481234 0.00021041362 -3.2263249 0 577900 -3.2263249 -3.2263249 2.0986019e-06 -2.0354531e-06 6.0344993e-07 7.7278089e-06 -3.2263249 0 578000 -3.2263249 -3.2263249 1.5059257e-06 4.4423213e-07 1.5766366e-06 2.4969083e-06 -3.2263249 0 578083 -3.2263249 -3.2263249 -1.6600232e-06 -1.304301e-06 5.6528832e-07 -4.2410569e-06 -3.2263249 0 Loop time of 8.46079 on 1 procs for 772 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22623833133 -3.22632489825 -3.22632489825 Force two-norm initial, final = 0.0224074 6.45491e-09 Force max component initial, final = 0.0206112 6.11052e-09 Final line search alpha, max atom move = 1 6.11052e-09 Iterations, force evaluations = 772 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.641 | 7.641 | 7.641 | 0.0 | 90.31 Neigh | 0.019466 | 0.019466 | 0.019466 | 0.0 | 0.23 Comm | 0.17385 | 0.17385 | 0.17385 | 0.0 | 2.05 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.0017657 | 0.0017657 | 0.0017657 | 0.0 | 0.02 Other | | 0.6244 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578083 -3.2250195 -3.2250195 4.1575411 -2.4362756 2.7662079 12.142691 -3.2250195 0 578100 -3.2250751 -3.2250751 -0.089536561 0.35329438 -0.15770127 -0.46420279 -3.2250751 0 578200 -3.2250821 -3.2250821 0.066608461 -0.085247145 0.26198438 0.023088145 -3.2250821 0 578300 -3.2250822 -3.2250822 -0.022167782 -0.021662366 -0.010620061 -0.034220921 -3.2250822 0 578400 -3.2250822 -3.2250822 -0.00073875885 -0.0042177909 0.0019067085 9.4805745e-05 -3.2250822 0 578500 -3.2250822 -3.2250822 0.0011514393 0.0018666452 0.0025478055 -0.00096013281 -3.2250822 0 578600 -3.2250822 -3.2250822 0.0023547126 0.0028064726 0.0017899738 0.0024676914 -3.2250822 0 578690 -3.2250822 -3.2250822 2.7688665e-05 -0.00080179233 0.00050156913 0.00038328919 -3.2250822 0 Loop time of 6.93815 on 1 procs for 607 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22501953868 -3.22508220611 -3.22508220611 Force two-norm initial, final = 0.0188858 1.54172e-06 Force max component initial, final = 0.0175009 1.15595e-06 Final line search alpha, max atom move = 1 1.15595e-06 Iterations, force evaluations = 607 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3296 | 6.3296 | 6.3296 | 0.0 | 91.23 Neigh | 0.019368 | 0.019368 | 0.019368 | 0.0 | 0.28 Comm | 0.079855 | 0.079855 | 0.079855 | 0.0 | 1.15 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 0.02 Other | | 0.5076 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578690 -3.2240907 -3.2240907 3.2240277 -1.7522375 2.0353673 9.3889533 -3.2240907 0 578700 -3.2241207 -3.2241207 1.0389184 1.5686616 0.90073394 0.64735956 -3.2241207 0 578800 -3.2241284 -3.2241284 0.0040802719 -0.014363047 -0.0062972315 0.032901094 -3.2241284 0 578900 -3.2241284 -3.2241284 -0.00088643213 -0.0042218631 -0.003764963 0.0053275298 -3.2241284 0 579000 -3.2241284 -3.2241284 -0.00054986398 -0.00087435245 -0.0010202793 0.00024503976 -3.2241284 0 579043 -3.2241284 -3.2241284 6.8498061e-06 7.7795473e-06 8.6351579e-06 4.1347131e-06 -3.2241284 0 Loop time of 3.93343 on 1 procs for 353 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 = -3.22409070243 -3.22412840175 -3.22412840175 Force two-norm initial, final = 0.0145335 3.14947e-08 Force max component initial, final = 0.0135354 1.24509e-08 Final line search alpha, max atom move = 0.5 6.22544e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5297 | 3.5297 | 3.5297 | 0.0 | 89.73 Neigh | 0.019326 | 0.019326 | 0.019326 | 0.0 | 0.49 Comm | 0.11765 | 0.11765 | 0.11765 | 0.0 | 2.99 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.02 Other | | 0.2658 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579043 -3.2234718 -3.2234718 2.1620524 -1.121197 1.3200993 6.2872547 -3.2234718 0 579100 -3.2234883 -3.2234883 0.41658718 0.85004287 0.10475124 0.29496743 -3.2234883 0 579200 -3.2234889 -3.2234889 -0.059531766 -0.014078839 -0.089030918 -0.075485541 -3.2234889 0 579300 -3.2234889 -3.2234889 0.013616531 0.037527803 -0.025126497 0.028448288 -3.2234889 0 579400 -3.2234889 -3.2234889 0.001110261 0.00032271085 0.0021115938 0.00089647849 -3.2234889 0 579500 -3.2234889 -3.2234889 7.1714373e-05 2.1555677e-05 0.00010654535 8.7042087e-05 -3.2234889 0 579600 -3.2234889 -3.2234889 3.2462005e-05 4.9175499e-05 1.5847175e-05 3.2363342e-05 -3.2234889 0 579693 -3.2234889 -3.2234889 8.4496563e-06 1.035908e-05 3.4960842e-06 1.1493805e-05 -3.2234889 0 Loop time of 7.26759 on 1 procs for 650 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2234717514 -3.22348890887 -3.22348890887 Force two-norm initial, final = 0.00970675 2.4277e-08 Force max component initial, final = 0.00906566 1.65729e-08 Final line search alpha, max atom move = 1 1.65729e-08 Iterations, force evaluations = 650 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5423 | 6.5423 | 6.5423 | 0.0 | 90.02 Neigh | 0.0015349 | 0.0015349 | 0.0015349 | 0.0 | 0.02 Comm | 0.13115 | 0.13115 | 0.13115 | 0.0 | 1.80 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.00144 | 0.00144 | 0.00144 | 0.0 | 0.02 Other | | 0.591 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579693 -3.22317 -3.22317 1.0568735 -0.54109043 0.63698583 3.0747252 -3.22317 0 579700 -3.2231729 -3.2231729 -0.087307479 -0.28359855 -0.10925361 0.13092972 -3.2231729 0 579800 -3.2231742 -3.2231742 -0.00057957708 -0.0035737546 -0.0016105798 0.0034456032 -3.2231742 0 579900 -3.2231742 -3.2231742 5.9127512e-05 -1.3701451e-05 -2.2215649e-05 0.00021329964 -3.2231742 0 580000 -3.2231742 -3.2231742 5.0416722e-06 -3.1656036e-05 6.6569947e-05 -1.9788895e-05 -3.2231742 0 580047 -3.2231742 -3.2231742 -8.7542993e-07 -1.2375798e-06 -3.1606037e-06 1.7718938e-06 -3.2231742 0 Loop time of 3.99179 on 1 procs for 354 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 = -3.22317002624 -3.22317420445 -3.22317420445 Force two-norm initial, final = 0.00474348 5.94633e-09 Force max component initial, final = 0.00443408 4.55821e-09 Final line search alpha, max atom move = 0.5 2.27911e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5716 | 3.5716 | 3.5716 | 0.0 | 89.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10339 | 0.10339 | 0.10339 | 0.0 | 2.59 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.02 Other | | 0.3158 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580047 -3.2231872 -3.2231872 -0.03692708 0.027218317 -0.017660975 -0.12033858 -3.2231872 0 580100 -3.2231872 -3.2231872 0.0029101414 0.0047108962 0.0046487871 -0.000629259 -3.2231872 0 580200 -3.2231872 -3.2231872 2.3435028e-05 -3.7827784e-05 1.1692365e-05 9.6440502e-05 -3.2231872 0 580300 -3.2231872 -3.2231872 -5.2908048e-06 -6.3690222e-06 -4.8467082e-06 -4.6566839e-06 -3.2231872 0 580400 -3.2231872 -3.2231872 -2.6774087e-09 1.1580634e-08 1.9991198e-07 -2.1952484e-07 -3.2231872 0 580402 -3.2231872 -3.2231872 2.1637602e-09 2.2129823e-09 1.6685588e-09 2.6097393e-09 -3.2231872 0 Loop time of 3.95392 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 = -3.22318723316 -3.22318723906 -3.22318723906 Force two-norm initial, final = 0.000184743 1.13401e-10 Force max component initial, final = 0.000173553 2.28579e-11 Final line search alpha, max atom move = 0.5 1.14289e-11 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6301 | 3.6301 | 3.6301 | 0.0 | 91.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087894 | 0.087894 | 0.087894 | 0.0 | 2.22 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.02 Other | | 0.2349 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580402 -3.2235232 -3.2235232 -1.111564 0.56651999 -0.65398492 -3.247227 -3.2235232 0 580500 -3.2235279 -3.2235279 -0.12575991 -0.22962887 -0.20967754 0.062026682 -3.2235279 0 580600 -3.2235279 -3.2235279 0.013181292 0.0037588485 0.016390155 0.019394872 -3.2235279 0 580700 -3.2235279 -3.2235279 -0.004215229 -0.0062857178 -0.0011897462 -0.0051702231 -3.2235279 0 580800 -3.2235279 -3.2235279 6.2130872e-05 0.00026884945 0.00011068598 -0.00019314281 -3.2235279 0 580900 -3.2235279 -3.2235279 -0.00039249016 -0.00029230278 -0.00044351226 -0.00044165545 -3.2235279 0 580961 -3.2235279 -3.2235279 1.5109866e-05 2.3538404e-05 2.6924811e-05 -5.1336152e-06 -3.2235279 0 Loop time of 6.28961 on 1 procs for 559 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 = -3.22352318226 -3.22352794437 -3.22352794437 Force two-norm initial, final = 0.00500066 5.24659e-08 Force max component initial, final = 0.00468316 3.88284e-08 Final line search alpha, max atom move = 1 3.88284e-08 Iterations, force evaluations = 559 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5725 | 5.5725 | 5.5725 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11095 | 0.11095 | 0.11095 | 0.0 | 1.76 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.02 Other | | 0.6046 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580961 -3.224175 -3.224175 -2.1481857 1.0932123 -1.2842482 -6.253521 -3.224175 0 581000 -3.224192 -3.224192 -0.029560089 0.12085919 -0.053057514 -0.15648194 -3.224192 0 581100 -3.2241928 -3.2241928 0.00040061664 0.0098906447 0.023833179 -0.032521974 -3.2241928 0 581200 -3.2241928 -3.2241928 0.0043802872 0.00091233462 0.019852451 -0.0076239246 -3.2241928 0 581300 -3.2241928 -3.2241928 0.0042596165 0.0067985911 0.0040880834 0.0018921751 -3.2241928 0 581400 -3.2241928 -3.2241928 0.00012890897 8.9800859e-05 0.00013214312 0.00016478293 -3.2241928 0 581484 -3.2241928 -3.2241928 1.4907286e-05 2.952434e-05 1.8117494e-05 -2.9199771e-06 -3.2241928 0 Loop time of 5.85503 on 1 procs for 523 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 = -3.2241749539 -3.22419284036 -3.22419284036 Force two-norm initial, final = 0.00963721 5.08824e-08 Force max component initial, final = 0.00901818 4.257e-08 Final line search alpha, max atom move = 1 4.257e-08 Iterations, force evaluations = 523 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2686 | 5.2686 | 5.2686 | 0.0 | 89.98 Neigh | 0.01872 | 0.01872 | 0.01872 | 0.0 | 0.32 Comm | 0.12841 | 0.12841 | 0.12841 | 0.0 | 2.19 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.018175 | 0.018175 | 0.018175 | 0.0 | 0.31 Other | | 0.4209 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581484 -3.2251332 -3.2251332 -3.0899734 1.6471831 -1.9108996 -9.0062037 -3.2251332 0 581500 -3.2251642 -3.2251642 -1.2978944 -0.1192778 -2.1324229 -1.6419826 -3.2251642 0 581600 -3.2251706 -3.2251706 -0.14937461 -0.29340515 0.016369556 -0.17108824 -3.2251706 0 581700 -3.2251709 -3.2251709 0.014377705 0.060080596 -0.05361599 0.03666851 -3.2251709 0 581800 -3.225171 -3.225171 0.0059803787 -0.0072341749 0.016655043 0.0085202677 -3.225171 0 581900 -3.225171 -3.225171 -0.0082250573 -0.010189012 -0.0029018774 -0.011584283 -3.225171 0 582000 -3.225171 -3.225171 5.2054148e-05 7.2251532e-05 -5.8021686e-05 0.0001419326 -3.225171 0 582100 -3.225171 -3.225171 -1.2711353e-05 -3.6837863e-05 1.8488741e-06 -3.1450687e-06 -3.225171 0 582195 -3.225171 -3.225171 -1.8282229e-09 -1.1030994e-07 -3.6810647e-07 4.7293174e-07 -3.225171 0 Loop time of 7.96979 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 = -3.22513324313 -3.22517096249 -3.22517096249 Force two-norm initial, final = 0.0139163 9.944e-10 Force max component initial, final = 0.012986 6.81929e-10 Final line search alpha, max atom move = 0.5 3.40965e-10 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0426 | 7.0426 | 7.0426 | 0.0 | 88.37 Neigh | 0.017866 | 0.017866 | 0.017866 | 0.0 | 0.22 Comm | 0.18728 | 0.18728 | 0.18728 | 0.0 | 2.35 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.017933 | 0.017933 | 0.017933 | 0.0 | 0.23 Other | | 0.7038 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582195 -3.2263744 -3.2263744 -3.9068709 2.2044447 -2.5383474 -11.38671 -3.2263744 0 582200 -3.2264142 -3.2264142 1.9940647 1.673666 7.6580905 -3.3495625 -3.2264142 0 582300 -3.2264353 -3.2264353 -0.48041192 -0.38997527 -0.77603744 -0.27522307 -3.2264353 0 582400 -3.2264356 -3.2264356 0.0046899033 -0.011092998 0.0058373993 0.019325309 -3.2264356 0 582500 -3.2264356 -3.2264356 0.028652761 0.049682356 0.022556502 0.013719424 -3.2264356 0 582600 -3.2264356 -3.2264356 -0.0060032265 0.0025551584 -0.012515558 -0.00804928 -3.2264356 0 582700 -3.2264356 -3.2264356 -0.0021427407 -0.0016585031 -0.0044839599 -0.000285759 -3.2264356 0 582800 -3.2264356 -3.2264356 1.592179e-05 -1.1358027e-05 -0.00010828877 0.00016741217 -3.2264356 0 582900 -3.2264356 -3.2264356 -6.7006952e-09 -1.9114191e-08 2.1772375e-08 -2.276027e-08 -3.2264356 0 582901 -3.2264356 -3.2264356 -6.7006952e-09 -1.9114191e-08 2.1772375e-08 -2.276027e-08 -3.2264356 0 Loop time of 7.80735 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 = -3.22637440897 -3.22643558781 -3.22643558781 Force two-norm initial, final = 0.0176637 5.79779e-09 Force max component initial, final = 0.0164151 1.28032e-09 Final line search alpha, max atom move = 0.5 6.40162e-10 Iterations, force evaluations = 706 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1555 | 7.1555 | 7.1555 | 0.0 | 91.65 Neigh | 0.0031018 | 0.0031018 | 0.0031018 | 0.0 | 0.04 Comm | 0.16727 | 0.16727 | 0.16727 | 0.0 | 2.14 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.017898 | 0.017898 | 0.017898 | 0.0 | 0.23 Other | | 0.4633 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582901 -3.2278465 -3.2278465 -4.493534 2.8025691 -3.1483516 -13.13482 -3.2278465 0 583000 -3.2279267 -3.2279267 -0.64239005 -0.7790163 -0.29564752 -0.85250633 -3.2279267 0 583100 -3.2279288 -3.2279288 0.026588502 0.22083354 -0.093728984 -0.047339053 -3.2279288 0 583200 -3.227929 -3.227929 0.00045597034 -0.061416628 -0.064172027 0.12695657 -3.227929 0 583300 -3.2279291 -3.2279291 -0.030368422 -0.03075412 -0.029446737 -0.030904409 -3.2279291 0 583400 -3.2279291 -3.2279291 0.00087899607 0.0014038523 0.0013451814 -0.00011204553 -3.2279291 0 583500 -3.2279291 -3.2279291 5.7697289e-06 -2.5423326e-05 -2.6096941e-05 6.8829454e-05 -3.2279291 0 583600 -3.2279291 -3.2279291 -5.4509306e-06 -3.3504539e-06 -4.2909559e-06 -8.711382e-06 -3.2279291 0 583607 -3.2279291 -3.2279291 2.7750723e-09 -2.8450004e-07 3.2874799e-07 -3.5922731e-08 -3.2279291 0 Loop time of 7.8582 on 1 procs for 706 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 = -3.227846514 -3.22792908727 -3.22792908727 Force two-norm initial, final = 0.020519 3.2838e-09 Force max component initial, final = 0.0189304 7.84778e-10 Final line search alpha, max atom move = 0.5 3.92389e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.172 | 7.172 | 7.172 | 0.0 | 91.27 Neigh | 0.019359 | 0.019359 | 0.019359 | 0.0 | 0.25 Comm | 0.18259 | 0.18259 | 0.18259 | 0.0 | 2.32 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0015936 | 0.0015936 | 0.0015936 | 0.0 | 0.02 Other | | 0.4824 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583607 -3.2294494 -3.2294494 -4.7414133 3.3946266 -3.7113907 -13.907476 -3.2294494 0 583700 -3.2295389 -3.2295389 -0.11850851 0.17077258 -1.0408372 0.51453907 -3.2295389 0 583800 -3.2295427 -3.2295427 0.049735951 0.34575319 -0.21576793 0.019222592 -3.2295427 0 583900 -3.229543 -3.229543 0.045235099 0.13872204 0.038841775 -0.041858516 -3.229543 0 584000 -3.229543 -3.229543 -0.011124266 0.00073460551 -0.0033947678 -0.030712635 -3.229543 0 584100 -3.229543 -3.229543 0.0030726919 0.0049148007 0.012229073 -0.0079257982 -3.229543 0 584200 -3.229543 -3.229543 0.0073183901 0.0057137957 0.0117655 0.0044758742 -3.229543 0 584300 -3.229543 -3.229543 0.00018710617 0.00013188456 -0.00031184012 0.00074127406 -3.229543 0 584318 -3.229543 -3.229543 -5.4188421e-08 8.7542713e-07 -1.5248677e-06 4.8687529e-07 -3.229543 0 Loop time of 7.92817 on 1 procs for 711 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 = -3.22944938556 -3.22954300297 -3.22954300297 Force two-norm initial, final = 0.0219872 1.24122e-07 Force max component initial, final = 0.0200383 2.71801e-08 Final line search alpha, max atom move = 0.5 1.35901e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3725 | 7.3725 | 7.3725 | 0.0 | 92.99 Neigh | 0.004643 | 0.004643 | 0.004643 | 0.0 | 0.06 Comm | 0.14684 | 0.14684 | 0.14684 | 0.0 | 1.85 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.001646 | 0.001646 | 0.001646 | 0.0 | 0.02 Other | | 0.4023 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584318 -3.2310104 -3.2310104 -4.4739864 3.9453683 -4.1714815 -13.195846 -3.2310104 0 584400 -3.2310949 -3.2310949 0.070030775 0.070204506 0.04919519 0.09069263 -3.2310949 0 584500 -3.2310952 -3.2310952 -0.027145562 -0.027317606 -0.018230171 -0.03588891 -3.2310952 0 584600 -3.2310953 -3.2310953 -0.0084203269 0.00045977168 -0.020502456 -0.0052182966 -3.2310953 0 584700 -3.2310953 -3.2310953 -0.00017042109 -0.00028550029 0.00054608543 -0.00077184842 -3.2310953 0 584800 -3.2310953 -3.2310953 -0.00012325384 -0.00017200924 -3.397274e-05 -0.00016377954 -3.2310953 0 584900 -3.2310953 -3.2310953 -8.3627893e-05 -0.000172769 -9.6044418e-05 1.7929743e-05 -3.2310953 0 585000 -3.2310953 -3.2310953 1.3686216e-06 -4.2999621e-06 2.8574517e-06 5.5483753e-06 -3.2310953 0 585027 -3.2310953 -3.2310953 9.1068417e-08 1.6846628e-07 -1.1451895e-08 1.1619087e-07 -3.2310953 0 Loop time of 7.92652 on 1 procs for 709 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 = -3.23101035605 -3.23109526697 -3.23109526697 Force two-norm initial, final = 0.0213682 5.43186e-10 Force max component initial, final = 0.0190074 2.42551e-10 Final line search alpha, max atom move = 0.5 1.21276e-10 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0652 | 7.0652 | 7.0652 | 0.0 | 89.13 Neigh | 0.037196 | 0.037196 | 0.037196 | 0.0 | 0.47 Comm | 0.23767 | 0.23767 | 0.23767 | 0.0 | 3.00 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.017896 | 0.017896 | 0.017896 | 0.0 | 0.23 Other | | 0.5683 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585027 -3.2322684 -3.2322684 -3.4716547 4.3849504 -4.4112959 -10.388619 -3.2322684 0 585100 -3.2323184 -3.2323184 0.044360218 0.26488907 -0.54358638 0.41177797 -3.2323184 0 585200 -3.232321 -3.232321 -0.052315881 0.16627621 -0.31881547 -0.0044083902 -3.232321 0 585300 -3.2323214 -3.2323214 -0.015973967 0.072792135 -0.058024984 -0.062689051 -3.2323214 0 585400 -3.2323214 -3.2323214 0.012600927 -0.019132744 0.051483765 0.0054517598 -3.2323214 0 585500 -3.2323214 -3.2323214 0.019035187 0.0067487845 0.028953852 0.021402925 -3.2323214 0 585600 -3.2323214 -3.2323214 0.00063794875 -0.0010175859 0.0001320661 0.0027993661 -3.2323214 0 585700 -3.2323214 -3.2323214 0.00081462419 0.00073808162 0.00085907157 0.00084671937 -3.2323214 0 585800 -3.2323214 -3.2323214 -0.00084596019 -0.0011603076 -0.00042461949 -0.00095295344 -3.2323214 0 585900 -3.2323214 -3.2323214 0.00030780193 0.00077129407 0.00030693967 -0.00015482796 -3.2323214 0 586000 -3.2323214 -3.2323214 0.00014669703 0.00038571377 -0.00037461614 0.00042899344 -3.2323214 0 586084 -3.2323214 -3.2323214 -3.1643716e-07 -6.5188627e-07 3.1758715e-07 -6.1501235e-07 -3.2323214 0 Loop time of 11.8015 on 1 procs for 1057 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 = -3.23226842275 -3.23232144801 -3.23232144801 Force two-norm initial, final = 0.0179169 7.34021e-08 Force max component initial, final = 0.0149598 1.2795e-08 Final line search alpha, max atom move = 0.5 6.39748e-09 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.613 | 10.613 | 10.613 | 0.0 | 89.93 Neigh | 0.019355 | 0.019355 | 0.019355 | 0.0 | 0.16 Comm | 0.33191 | 0.33191 | 0.33191 | 0.0 | 2.81 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.0026631 | 0.0026631 | 0.0026631 | 0.0 | 0.02 Other | | 0.834 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586084 -3.2328967 -3.2328967 -1.6083206 4.5595182 -4.3220354 -5.0624444 -3.2328967 0 586100 -3.2329087 -3.2329087 -0.16648865 0.35736615 -1.354815 0.49798286 -3.2329087 0 586200 -3.2329101 -3.2329101 -0.001483662 -0.0033017745 -0.0080996982 0.0069504866 -3.2329101 0 586300 -3.2329101 -3.2329101 0.0024286498 -0.0042009086 -0.0013482362 0.012835094 -3.2329101 0 586400 -3.2329101 -3.2329101 0.0011800162 0.00087979135 0.0012116847 0.0014485725 -3.2329101 0 586440 -3.2329101 -3.2329101 -2.4914535e-08 -5.4436585e-07 2.961557e-07 1.7346655e-07 -3.2329101 0 Loop time of 3.99933 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 = -3.23289674902 -3.23291011575 -3.23291011575 Force two-norm initial, final = 0.0117916 2.11144e-08 Force max component initial, final = 0.00728858 4.89349e-09 Final line search alpha, max atom move = 0.5 2.44674e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6697 | 3.6697 | 3.6697 | 0.0 | 91.76 Neigh | 0.017908 | 0.017908 | 0.017908 | 0.0 | 0.45 Comm | 0.087845 | 0.087845 | 0.087845 | 0.0 | 2.20 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.02 Other | | 0.2228 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586440 -3.2326006 -3.2326006 1.0424835 4.3333192 -3.824407 2.6185383 -3.2326006 0 586500 -3.2326044 -3.2326044 0.013871744 -0.063208711 -0.013787653 0.1186116 -3.2326044 0 586600 -3.2326045 -3.2326045 -0.00051854758 -0.00092920381 -0.0091226835 0.0084962446 -3.2326045 0 586697 -3.2326045 -3.2326045 -0.00020652569 -0.00019562156 -0.00027415012 -0.00014980538 -3.2326045 0 Loop time of 2.85486 on 1 procs for 257 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 = -3.23260058101 -3.23260447693 -3.23260447693 Force two-norm initial, final = 0.0091939 6.50146e-07 Force max component initial, final = 0.00623828 3.94748e-07 Final line search alpha, max atom move = 1 3.94748e-07 Iterations, force evaluations = 257 513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5867 | 2.5867 | 2.5867 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045647 | 0.045647 | 0.045647 | 0.0 | 1.60 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.02 Other | | 0.2218 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586697 -3.2312729 -3.2312729 4.0535197 3.617301 -2.9694893 11.512747 -3.2312729 0 586700 -3.2312793 -3.2312793 4.140425 0.18268129 2.1545084 10.084085 -3.2312793 0 586800 -3.2313308 -3.2313308 0.018159774 -0.11917071 0.0030204546 0.17062957 -3.2313308 0 586900 -3.231331 -3.231331 0.001525248 0.031867107 0.017756768 -0.045048132 -3.231331 0 587000 -3.231331 -3.231331 -0.0023201561 -0.0037578706 -0.01515276 0.011950162 -3.231331 0 587100 -3.231331 -3.231331 4.6947474e-05 0.00058192516 -0.00040354831 -3.7534421e-05 -3.231331 0 587110 -3.231331 -3.231331 -0.00025016379 -0.00037430559 -0.00010160223 -0.00027458355 -3.231331 0 Loop time of 4.65469 on 1 procs for 413 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 = -3.23127288775 -3.23133097182 -3.23133097182 Force two-norm initial, final = 0.0184741 6.98196e-07 Force max component initial, final = 0.0165747 5.38972e-07 Final line search alpha, max atom move = 1 5.38972e-07 Iterations, force evaluations = 413 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2392 | 4.2392 | 4.2392 | 0.0 | 91.07 Neigh | 0.0030818 | 0.0030818 | 0.0030818 | 0.0 | 0.07 Comm | 0.05436 | 0.05436 | 0.05436 | 0.0 | 1.17 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.02 Other | | 0.3568 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587110 -3.229088 -3.229088 6.7704837 2.5333533 -1.9438029 19.721901 -3.229088 0 587200 -3.2292483 -3.2292483 0.24650842 0.31804406 0.17881787 0.24266332 -3.2292483 0 587300 -3.2292496 -3.2292496 0.066349577 -0.006293242 0.067543237 0.13779874 -3.2292496 0 587400 -3.2292503 -3.2292503 0.10787547 0.039515642 0.23394891 0.050161852 -3.2292503 0 587500 -3.229251 -3.229251 -0.0042544795 0.014991248 -0.0017876008 -0.025967085 -3.229251 0 587600 -3.229251 -3.229251 0.0051379121 0.0065192704 0.0036502952 0.0052441707 -3.229251 0 587700 -3.229251 -3.229251 -0.00019872164 -0.00019615988 -0.00059245762 0.00019245256 -3.229251 0 587800 -3.229251 -3.229251 -1.6360171e-06 1.824733e-06 8.2624941e-07 -7.5590337e-06 -3.229251 0 587815 -3.229251 -3.229251 -3.752802e-08 -6.0931954e-07 1.0776553e-06 -5.8091979e-07 -3.229251 0 Loop time of 7.82623 on 1 procs for 705 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 = -3.22908799814 -3.22925103076 -3.22925103076 Force two-norm initial, final = 0.0298182 2.51314e-09 Force max component initial, final = 0.0283993 1.55243e-09 Final line search alpha, max atom move = 0.5 7.76215e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9926 | 6.9926 | 6.9926 | 0.0 | 89.35 Neigh | 0.0061429 | 0.0061429 | 0.0061429 | 0.0 | 0.08 Comm | 0.21546 | 0.21546 | 0.21546 | 0.0 | 2.75 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0016484 | 0.0016484 | 0.0016484 | 0.0 | 0.02 Other | | 0.6101 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 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 : 587815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587815 -3.2264123 -3.2264123 8.6487918 1.3277215 -0.99855039 25.617204 -3.2264123 0 587900 -3.2266722 -3.2266722 -0.05765587 -0.73162321 -0.32959511 0.88825072 -3.2266722 0 588000 -3.2266773 -3.2266773 -0.067424453 -0.13215642 -0.070667203 0.0005502629 -3.2266773 0 588100 -3.2266775 -3.2266775 -0.10672311 -0.17194233 -0.16984251 0.021615512 -3.2266775 0 588200 -3.2266776 -3.2266776 -0.019051334 0.015187734 -0.05912263 -0.013219107 -3.2266776 0 588300 -3.2266776 -3.2266776 0.007191196 -0.022021309 0.035680717 0.0079141795 -3.2266776 0 588400 -3.2266776 -3.2266776 0.0091928508 0.013611927 0.004352094 0.0096145313 -3.2266776 0 588500 -3.2266776 -3.2266776 8.3745852e-05 -0.00087113482 0.0010600309 6.234147e-05 -3.2266776 0 588600 -3.2266776 -3.2266776 0.0001941127 0.00061297511 0.00064190009 -0.00067253709 -3.2266776 0 588665 -3.2266776 -3.2266776 -0.00010239727 -0.00010983895 -0.00047857875 0.00028122588 -3.2266776 0 Loop time of 9.37424 on 1 procs for 850 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.226412321 -3.22667760124 -3.22667760124 Force two-norm initial, final = 0.0383246 8.29562e-07 Force max component initial, final = 0.0369017 6.89712e-07 Final line search alpha, max atom move = 1 6.89712e-07 Iterations, force evaluations = 850 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4251 | 8.4251 | 8.4251 | 0.0 | 89.88 Neigh | 0.020813 | 0.020813 | 0.020813 | 0.0 | 0.22 Comm | 0.24279 | 0.24279 | 0.24279 | 0.0 | 2.59 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.018195 | 0.018195 | 0.018195 | 0.0 | 0.19 Other | | 0.667 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588665 -3.2236154 -3.2236154 9.4937021 0.25038572 -0.28217086 28.512891 -3.2236154 0 588700 -3.2239158 -3.2239158 0.020367461 0.02828143 -0.71746681 0.75028776 -3.2239158 0 588800 -3.2239285 -3.2239285 -0.06505066 -0.56881376 -0.23452185 0.60818363 -3.2239285 0 588900 -3.2239323 -3.2239323 -0.17433676 -0.67828244 0.19869886 -0.043426701 -3.2239323 0 589000 -3.2239347 -3.2239347 -0.21893473 -0.043157654 -0.43901834 -0.1746282 -3.2239347 0 589100 -3.2239363 -3.2239363 0.048391434 0.031507706 0.023828681 0.089837915 -3.2239363 0 589200 -3.2239364 -3.2239364 -0.0047736106 0.0067038924 -0.0016092055 -0.019415519 -3.2239364 0 589300 -3.2239364 -3.2239364 -0.010512262 -0.01154788 -0.021573762 0.0015848553 -3.2239364 0 589400 -3.2239364 -3.2239364 -0.00075008043 -0.0007536448 -0.0013401692 -0.00015642729 -3.2239364 0 589457 -3.2239364 -3.2239364 0.00027074453 0.0001170023 0.00094196834 -0.00024673707 -3.2239364 0 Loop time of 8.82061 on 1 procs for 792 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 = -3.2236153816 -3.22393636309 -3.22393636309 Force two-norm initial, final = 0.0425548 1.41673e-06 Force max component initial, final = 0.0410925 1.35823e-06 Final line search alpha, max atom move = 1 1.35823e-06 Iterations, force evaluations = 792 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9459 | 7.9459 | 7.9459 | 0.0 | 90.08 Neigh | 0.022349 | 0.022349 | 0.022349 | 0.0 | 0.25 Comm | 0.14044 | 0.14044 | 0.14044 | 0.0 | 1.59 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.001924 | 0.001924 | 0.001924 | 0.0 | 0.02 Other | | 0.7097 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 589457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589457 -3.2209521 -3.2209521 9.4659937 -0.53413036 0.1651324 28.766979 -3.2209521 0 589500 -3.221265 -3.221265 0.34376131 0.1435672 2.1066731 -1.2189564 -3.221265 0 589600 -3.221275 -3.221275 0.00017475522 -0.025484198 0.10665916 -0.080650699 -3.221275 0 589700 -3.2212751 -3.2212751 -0.0019554705 0.05632348 0.011822835 -0.074012726 -3.2212751 0 589800 -3.2212751 -3.2212751 0.011592451 0.0023111978 0.012901207 0.019564949 -3.2212751 0 589891 -3.2212751 -3.2212751 0.00013150054 2.3668571e-05 -6.7198625e-05 0.00043803166 -3.2212751 0 Loop time of 4.81627 on 1 procs for 434 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22095211993 -3.22127512696 -3.22127512696 Force two-norm initial, final = 0.0429158 8.22853e-07 Force max component initial, final = 0.0414813 6.316e-07 Final line search alpha, max atom move = 1 6.316e-07 Iterations, force evaluations = 434 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2662 | 4.2662 | 4.2662 | 0.0 | 88.58 Neigh | 0.053456 | 0.053456 | 0.053456 | 0.0 | 1.11 Comm | 0.1214 | 0.1214 | 0.1214 | 0.0 | 2.52 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.02 Other | | 0.374 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 589891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589891 -3.2185569 -3.2185569 8.8489285 -1.0073109 0.40291129 27.151185 -3.2185569 0 589900 -3.2187849 -3.2187849 -1.7938543 4.1102312 -7.1895934 -2.3022007 -3.2187849 0 590000 -3.2188438 -3.2188438 -0.61039199 -0.36659932 -0.45821806 -1.0063586 -3.2188438 0 590100 -3.2188445 -3.2188445 0.074444698 0.055006629 -0.0065659163 0.17489338 -3.2188445 0 590200 -3.2188445 -3.2188445 -0.037407722 0.052216925 -0.035953387 -0.1284867 -3.2188445 0 590300 -3.2188445 -3.2188445 -0.0012566254 -0.003588078 -0.0020313611 0.0018495631 -3.2188445 0 590400 -3.2188445 -3.2188445 -4.63989e-05 0.0011900851 0.0024991384 -0.0038284201 -3.2188445 0 590500 -3.2188445 -3.2188445 -7.1557395e-05 -0.0001004722 -4.0048924e-05 -7.4151066e-05 -3.2188445 0 590549 -3.2188445 -3.2188445 -8.9180276e-06 3.0193825e-05 -3.195617e-05 -2.4991738e-05 -3.2188445 0 Loop time of 7.38107 on 1 procs for 658 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 = -3.2185569425 -3.21884454991 -3.21884454991 Force two-norm initial, final = 0.0405098 9.98188e-08 Force max component initial, final = 0.0391737 4.61293e-08 Final line search alpha, max atom move = 1 4.61293e-08 Iterations, force evaluations = 658 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7039 | 6.7039 | 6.7039 | 0.0 | 90.83 Neigh | 0.0045722 | 0.0045722 | 0.0045722 | 0.0 | 0.06 Comm | 0.19663 | 0.19663 | 0.19663 | 0.0 | 2.66 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 0.02 Other | | 0.4742 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 590549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590549 -3.2182662 -3.2182662 1.9353032 0.44883383 -0.6227386 5.9798143 -3.2182662 0 590600 -3.2182807 -3.2182807 -0.043698849 -0.042497562 -0.0054264262 -0.08317256 -3.2182807 0 590700 -3.2182812 -3.2182812 -0.033127329 0.058640339 -0.15984029 0.0018179606 -3.2182812 0 590800 -3.2182814 -3.2182814 -0.019498253 -0.066065644 -0.027356299 0.034927183 -3.2182814 0 590900 -3.2182815 -3.2182815 -0.041780362 -0.067966301 -0.040557963 -0.016816823 -3.2182815 0 591000 -3.2182815 -3.2182815 0.00027518916 0.0013953231 -0.0012051552 0.00063539961 -3.2182815 0 591100 -3.2182815 -3.2182815 -1.3560265e-05 -5.2486163e-05 -1.8304296e-05 3.0109664e-05 -3.2182815 0 591119 -3.2182815 -3.2182815 2.9787207e-07 7.6812501e-06 -5.0456533e-06 -1.7419806e-06 -3.2182815 0 Loop time of 6.35892 on 1 procs for 570 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 = -3.21826617977 -3.2182815002 -3.2182815002 Force two-norm initial, final = 0.00898062 2.14648e-08 Force max component initial, final = 0.00863255 1.10902e-08 Final line search alpha, max atom move = 1 1.10902e-08 Iterations, force evaluations = 570 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7902 | 5.7902 | 5.7902 | 0.0 | 91.06 Neigh | 0.001534 | 0.001534 | 0.001534 | 0.0 | 0.02 Comm | 0.12642 | 0.12642 | 0.12642 | 0.0 | 1.99 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.017584 | 0.017584 | 0.017584 | 0.0 | 0.28 Other | | 0.4229 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591119 -3.215921 -3.215921 7.9591964 -1.1191168 0.37009389 24.626612 -3.215921 0 591200 -3.2161579 -3.2161579 -0.61547552 -1.3723845 0.40610984 -0.88015191 -3.2161579 0 591300 -3.2161586 -3.2161586 0.039854368 -0.088674008 0.098589479 0.10964763 -3.2161586 0 591400 -3.2161586 -3.2161586 -1.1925129e-05 -0.0003605229 0.00065315069 -0.00032840317 -3.2161586 0 591494 -3.2161586 -3.2161586 1.0451506e-05 -2.6518466e-05 1.957109e-05 3.8301893e-05 -3.2161586 0 Loop time of 4.2422 on 1 procs for 375 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 = -3.2159209711 -3.21615860337 -3.21615860337 Force two-norm initial, final = 0.0367379 4.5613e-07 Force max component initial, final = 0.0355562 9.5379e-08 Final line search alpha, max atom move = 0.5 4.76895e-08 Iterations, force evaluations = 375 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7684 | 3.7684 | 3.7684 | 0.0 | 88.83 Neigh | 0.019384 | 0.019384 | 0.019384 | 0.0 | 0.46 Comm | 0.15918 | 0.15918 | 0.15918 | 0.0 | 3.75 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.02 Other | | 0.2941 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591494 -3.2141934 -3.2141934 6.8013601 -1.1756791 0.3934273 21.186332 -3.2141934 0 591500 -3.214309 -3.214309 -0.32188463 0.85718131 1.5396311 -3.3624663 -3.214309 0 591600 -3.2143715 -3.2143715 -0.15474289 -0.18009457 -0.12588663 -0.15824748 -3.2143715 0 591700 -3.2143717 -3.2143717 -0.023844138 -0.04713075 -0.030842881 0.006441216 -3.2143717 0 591800 -3.2143717 -3.2143717 -0.010399004 -0.031307799 -0.060176309 0.060287095 -3.2143717 0 591900 -3.2143717 -3.2143717 -0.0026707016 -0.0060979628 0.0035676723 -0.0054818144 -3.2143717 0 592000 -3.2143717 -3.2143717 -0.00094571646 0.00032514537 -0.0032900474 0.00012775265 -3.2143717 0 592100 -3.2143717 -3.2143717 -0.00019300601 -0.00042942708 0.0002410969 -0.00039068783 -3.2143717 0 592198 -3.2143717 -3.2143717 2.6251855e-06 1.1181476e-05 -2.4319486e-06 -8.739713e-07 -3.2143717 0 Loop time of 7.91955 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 = -3.21419342152 -3.214371712 -3.214371712 Force two-norm initial, final = 0.0316139 4.13223e-08 Force max component initial, final = 0.0306055 1.61611e-08 Final line search alpha, max atom move = 0.5 8.08054e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1505 | 7.1505 | 7.1505 | 0.0 | 90.29 Neigh | 0.027998 | 0.027998 | 0.027998 | 0.0 | 0.35 Comm | 0.1189 | 0.1189 | 0.1189 | 0.0 | 1.50 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.018037 | 0.018037 | 0.018037 | 0.0 | 0.23 Other | | 0.6038 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592198 -3.212785 -3.212785 5.6372829 -1.0935578 0.37190989 17.633497 -3.212785 0 592200 -3.2127922 -3.2127922 0.46082551 1.9315404 1.7867556 -2.3358194 -3.2127922 0 592300 -3.2129077 -3.2129077 -0.49282192 -0.9360029 0.21120819 -0.75367103 -3.2129077 0 592400 -3.2129096 -3.2129096 -0.16088818 -0.52820268 0.13221608 -0.086677942 -3.2129096 0 592500 -3.2129103 -3.2129103 -0.034103338 -0.1504852 0.009165043 0.039010144 -3.2129103 0 592600 -3.2129104 -3.2129104 0.064185842 0.057381255 0.076180349 0.058995921 -3.2129104 0 592700 -3.2129105 -3.2129105 0.022693118 0.02503809 0.041769823 0.0012714411 -3.2129105 0 592800 -3.2129105 -3.2129105 0.0094014265 0.039224391 0.0016371986 -0.01265731 -3.2129105 0 592900 -3.2129105 -3.2129105 -0.0067469325 -0.010567377 -0.0040838274 -0.0055895928 -3.2129105 0 593000 -3.2129105 -3.2129105 0.0021437842 0.0015395806 0.0026260622 0.0022657097 -3.2129105 0 593100 -3.2129105 -3.2129105 -2.0191325e-05 -1.8143106e-05 -2.4507062e-05 -1.7923808e-05 -3.2129105 0 593200 -3.2129105 -3.2129105 4.7173997e-06 5.2895811e-06 1.3197409e-05 -4.3347914e-06 -3.2129105 0 593255 -3.2129105 -3.2129105 -3.9051325e-11 -1.4668068e-08 9.1437481e-09 5.4071657e-09 -3.2129105 0 Loop time of 11.7821 on 1 procs for 1057 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 = -3.21278497496 -3.21291049068 -3.21291049068 Force two-norm initial, final = 0.0263171 5.38716e-10 Force max component initial, final = 0.0254853 1.17642e-10 Final line search alpha, max atom move = 0.5 5.88208e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.412 | 10.412 | 10.412 | 0.0 | 88.37 Neigh | 0.020929 | 0.020929 | 0.020929 | 0.0 | 0.18 Comm | 0.37695 | 0.37695 | 0.37695 | 0.0 | 3.20 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.00 Modify | 0.0024724 | 0.0024724 | 0.0024724 | 0.0 | 0.02 Other | | 0.9694 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593255 -3.2116733 -3.2116733 4.4940351 -0.93721178 0.31202911 14.107288 -3.2116733 0 593300 -3.2117503 -3.2117503 -0.18455874 -0.33598744 -0.46923235 0.25154356 -3.2117503 0 593400 -3.2117543 -3.2117543 -0.10877121 0.081467093 -0.15236767 -0.25541305 -3.2117543 0 593500 -3.2117549 -3.2117549 -0.14341382 0.11031222 -0.22027579 -0.3202779 -3.2117549 0 593600 -3.2117551 -3.2117551 -0.023348718 0.011370538 -0.070479187 -0.010937506 -3.2117551 0 593700 -3.2117551 -3.2117551 0.00048961527 -0.0012052447 0.0035007194 -0.00082662882 -3.2117551 0 593800 -3.2117551 -3.2117551 0.00049529569 0.001247702 -0.001392131 0.001630316 -3.2117551 0 593900 -3.2117551 -3.2117551 -8.8256411e-05 -2.829018e-05 -9.6413055e-05 -0.000140066 -3.2117551 0 593959 -3.2117551 -3.2117551 2.2792541e-06 1.3789611e-05 -4.0289175e-06 -2.9229312e-06 -3.2117551 0 Loop time of 7.9072 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.21167330069 -3.21175514132 -3.21175514132 Force two-norm initial, final = 0.0210577 2.66422e-08 Force max component initial, final = 0.0203974 1.99452e-08 Final line search alpha, max atom move = 0.5 9.97262e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1638 | 7.1638 | 7.1638 | 0.0 | 90.60 Neigh | 0.037217 | 0.037217 | 0.037217 | 0.0 | 0.47 Comm | 0.13881 | 0.13881 | 0.13881 | 0.0 | 1.76 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0020881 | 0.0020881 | 0.0020881 | 0.0 | 0.03 Other | | 0.565 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593959 -3.2108363 -3.2108363 3.4032075 -0.74256682 0.24542389 10.706766 -3.2108363 0 594000 -3.2108805 -3.2108805 0.31614895 0.23333915 0.15419347 0.56091425 -3.2108805 0 594100 -3.2108842 -3.2108842 0.4061406 0.53308553 0.41789355 0.26744272 -3.2108842 0 594200 -3.2108844 -3.2108844 0.0076955841 0.01721426 0.011598825 -0.0057263338 -3.2108844 0 594300 -3.2108844 -3.2108844 -0.0041594895 0.023682362 0.0058396962 -0.042000527 -3.2108844 0 594400 -3.2108844 -3.2108844 4.3416258e-05 0.0023221087 -0.0015648093 -0.00062705065 -3.2108844 0 594500 -3.2108844 -3.2108844 -8.9326121e-05 -8.9583531e-05 -0.00011045409 -6.7940741e-05 -3.2108844 0 594600 -3.2108844 -3.2108844 6.2321411e-07 6.2379616e-07 5.7042485e-07 6.7542131e-07 -3.2108844 0 594651 -3.2108844 -3.2108844 1.5166301e-08 1.5057783e-08 3.4355904e-08 -3.9147848e-09 -3.2108844 0 Loop time of 7.70721 on 1 procs for 692 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 = -3.21083633628 -3.21088437841 -3.21088437841 Force two-norm initial, final = 0.0159836 6.54966e-11 Force max component initial, final = 0.0154859 4.97033e-11 Final line search alpha, max atom move = 0.5 2.48516e-11 Iterations, force evaluations = 692 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0321 | 7.0321 | 7.0321 | 0.0 | 91.24 Neigh | 0.0030832 | 0.0030832 | 0.0030832 | 0.0 | 0.04 Comm | 0.16996 | 0.16996 | 0.16996 | 0.0 | 2.21 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.034188 | 0.034188 | 0.034188 | 0.0 | 0.44 Other | | 0.4676 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594651 -3.2102558 -3.2102558 2.3648673 -0.53224837 0.1778227 7.4490276 -3.2102558 0 594700 -3.2102787 -3.2102787 -0.21710243 -0.0037039234 -0.71793287 0.070329504 -3.2102787 0 594800 -3.2102795 -3.2102795 0.004909354 0.0021540839 0.0023307798 0.010243198 -3.2102795 0 594900 -3.2102795 -3.2102795 0.00042686371 -0.00018866596 0.00063351038 0.00083574672 -3.2102795 0 594994 -3.2102795 -3.2102795 -3.5574875e-06 1.8822381e-06 -1.6734585e-05 4.1798839e-06 -3.2102795 0 Loop time of 3.83334 on 1 procs for 343 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2102557739 -3.21027947863 -3.21027947863 Force two-norm initial, final = 0.0111217 3.12445e-08 Force max component initial, final = 0.0107769 2.4215e-08 Final line search alpha, max atom move = 1 2.4215e-08 Iterations, force evaluations = 343 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4468 | 3.4468 | 3.4468 | 0.0 | 89.92 Neigh | 0.01949 | 0.01949 | 0.01949 | 0.0 | 0.51 Comm | 0.099404 | 0.099404 | 0.099404 | 0.0 | 2.59 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.02 Other | | 0.2667 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594994 -3.2099179 -3.2099179 1.3808056 -0.31269253 0.10116906 4.3539404 -3.2099179 0 595000 -3.2099232 -3.2099232 0.1747487 0.3430708 0.19953416 -0.018358869 -3.2099232 0 595100 -3.2099261 -3.2099261 -0.080807618 -0.081385118 -0.094988418 -0.066049317 -3.2099261 0 595200 -3.2099261 -3.2099261 -0.00427652 -0.0090112183 -0.015507955 0.011689613 -3.2099261 0 595300 -3.2099261 -3.2099261 0.00014037975 5.5341976e-05 -1.8608523e-05 0.00038440579 -3.2099261 0 595349 -3.2099261 -3.2099261 -9.8733413e-09 -3.3231363e-06 3.5807071e-06 -2.8719082e-07 -3.2099261 0 Loop time of 3.96126 on 1 procs for 355 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 = -3.20991786896 -3.20992610591 -3.20992610591 Force two-norm initial, final = 0.00649929 1.4281e-08 Force max component initial, final = 0.00630027 5.18192e-09 Final line search alpha, max atom move = 0.5 2.59096e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6055 | 3.6055 | 3.6055 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 2.54 Output | 0.016612 | 0.016612 | 0.016612 | 0.0 | 0.42 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.02 Other | | 0.2376 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595349 -3.2098147 -3.2098147 0.43505983 -0.088514801 0.034756178 1.3589381 -3.2098147 0 595400 -3.2098154 -3.2098154 0.043317023 0.052137376 0.0091557632 0.068657931 -3.2098154 0 595500 -3.2098155 -3.2098155 0.0092785958 0.012329938 0.0057385348 0.0097673145 -3.2098155 0 595600 -3.2098155 -3.2098155 0.0013086954 0.0022357878 0.0010202035 0.0006700949 -3.2098155 0 595700 -3.2098155 -3.2098155 1.0652054e-05 2.6341885e-05 1.1481992e-05 -5.8677159e-06 -3.2098155 0 595800 -3.2098155 -3.2098155 -2.0691158e-06 5.2989959e-07 -4.2827025e-06 -2.4545445e-06 -3.2098155 0 595900 -3.2098155 -3.2098155 3.2425847e-07 3.4433679e-07 4.5402865e-07 1.7440998e-07 -3.2098155 0 595950 -3.2098155 -3.2098155 2.2898325e-07 8.9807072e-08 3.4910944e-07 2.4803324e-07 -3.2098155 0 Loop time of 6.68499 on 1 procs for 601 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 = -3.20981468091 -3.20981549194 -3.20981549194 Force two-norm initial, final = 0.00202729 7.07424e-10 Force max component initial, final = 0.00196664 5.05245e-10 Final line search alpha, max atom move = 1 5.05245e-10 Iterations, force evaluations = 601 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.118 | 6.118 | 6.118 | 0.0 | 91.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095567 | 0.095567 | 0.095567 | 0.0 | 1.43 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.001477 | 0.001477 | 0.001477 | 0.0 | 0.02 Other | | 0.4697 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595950 -3.2099438 -3.2099438 -0.49533962 0.11659381 -0.040552391 -1.5620603 -3.2099438 0 596000 -3.2099449 -3.2099449 0.08515541 0.077792476 0.062592582 0.11508117 -3.2099449 0 596100 -3.2099449 -3.2099449 -0.014713609 -0.059939173 -0.0047766474 0.020574994 -3.2099449 0 596200 -3.2099449 -3.2099449 -0.0031348646 -0.0038280829 -0.00061259867 -0.0049639123 -3.2099449 0 596300 -3.2099449 -3.2099449 1.9840263e-05 -2.5884207e-06 8.4876439e-05 -2.276723e-05 -3.2099449 0 596305 -3.2099449 -3.2099449 4.2146312e-08 -9.1236831e-07 3.3642567e-07 7.0238157e-07 -3.2099449 0 Loop time of 3.97574 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 = -3.20994383818 -3.20994493267 -3.20994493267 Force two-norm initial, final = 0.00233215 7.17017e-08 Force max component initial, final = 0.00226068 1.41856e-08 Final line search alpha, max atom move = 0.5 7.0928e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5351 | 3.5351 | 3.5351 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11641 | 0.11641 | 0.11641 | 0.0 | 2.93 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.02 Other | | 0.3233 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596305 -3.2103087 -3.2103087 -1.4086844 0.30457789 -0.10937617 -4.421255 -3.2103087 0 596400 -3.2103172 -3.2103172 -0.032722314 0.22283319 -0.092884218 -0.22811591 -3.2103172 0 596500 -3.2103175 -3.2103175 -0.10839205 -0.080777156 -0.017377321 -0.22702167 -3.2103175 0 596600 -3.2103176 -3.2103176 -0.024198377 -0.030834726 -0.013691379 -0.028069028 -3.2103176 0 596700 -3.2103176 -3.2103176 -0.014173739 -0.0035284844 -0.023035323 -0.015957409 -3.2103176 0 596800 -3.2103176 -3.2103176 8.0483151e-05 0.00044296974 -0.00027873285 7.7212555e-05 -3.2103176 0 596813 -3.2103176 -3.2103176 -0.00018370442 -9.8575664e-05 -0.00045083158 -1.7060043e-06 -3.2103176 0 Loop time of 5.65787 on 1 procs for 508 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 = -3.21030867464 -3.21031758406 -3.21031758406 Force two-norm initial, final = 0.00659795 7.27686e-07 Force max component initial, final = 0.00639837 6.52365e-07 Final line search alpha, max atom move = 1 6.52365e-07 Iterations, force evaluations = 508 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2045 | 5.2045 | 5.2045 | 0.0 | 91.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074812 | 0.074812 | 0.074812 | 0.0 | 1.32 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.001224 | 0.001224 | 0.001224 | 0.0 | 0.02 Other | | 0.3771 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596813 -3.2109184 -3.2109184 -2.300915 0.49233943 -0.17206899 -7.2230155 -3.2109184 0 596900 -3.2109418 -3.2109418 0.55687506 0.47690994 0.69745618 0.49625905 -3.2109418 0 597000 -3.2109425 -3.2109425 -0.028496118 -0.069712304 -0.013153876 -0.002622176 -3.2109425 0 597100 -3.2109426 -3.2109426 -0.013521347 0.067737536 -0.01310168 -0.095199898 -3.2109426 0 597200 -3.2109426 -3.2109426 -0.0019066228 -0.014039212 0.022293326 -0.013973982 -3.2109426 0 597300 -3.2109427 -3.2109427 0.0018299982 0.0022832253 0.0016547267 0.0015520426 -3.2109427 0 597400 -3.2109427 -3.2109427 0.00094989572 0.0016287419 -0.00075587565 0.0019768209 -3.2109427 0 597500 -3.2109427 -3.2109427 -4.1778107e-05 -0.00010993321 -9.5692487e-06 -5.8318619e-06 -3.2109427 0 597519 -3.2109427 -3.2109427 9.3119188e-09 -1.65453e-07 2.9601895e-07 -1.0263019e-07 -3.2109427 0 Loop time of 7.87902 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 = -3.21091840431 -3.21094265191 -3.21094265191 Force two-norm initial, final = 0.01078 5.2309e-08 Force max component initial, final = 0.0104518 1.15413e-08 Final line search alpha, max atom move = 0.5 5.77066e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9897 | 6.9897 | 6.9897 | 0.0 | 88.71 Neigh | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.02 Comm | 0.23638 | 0.23638 | 0.23638 | 0.0 | 3.00 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.017947 | 0.017947 | 0.017947 | 0.0 | 0.23 Other | | 0.6331 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597519 -3.2117877 -3.2117877 -3.2068626 0.64404477 -0.23918033 -10.025452 -3.2117877 0 597600 -3.2118342 -3.2118342 0.22079373 0.10850317 0.39354081 0.16033721 -3.2118342 0 597700 -3.211835 -3.211835 -0.060158186 0.0016384905 -0.14030973 -0.041803319 -3.211835 0 597800 -3.2118351 -3.2118351 0.0059295457 -0.0067963609 -0.00087018379 0.025455182 -3.2118351 0 597900 -3.2118351 -3.2118351 0.0055666605 0.0088075079 0.0069183611 0.00097411238 -3.2118351 0 598000 -3.2118351 -3.2118351 -0.00050578418 -3.7284022e-05 -0.00063773005 -0.00084233846 -3.2118351 0 598100 -3.2118351 -3.2118351 -1.2232303e-05 -8.5468813e-07 -6.4262936e-05 2.8420716e-05 -3.2118351 0 598102 -3.2118351 -3.2118351 5.6176351e-05 4.0204007e-05 0.00022724687 -9.892182e-05 -3.2118351 0 Loop time of 6.56222 on 1 procs for 583 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 = -3.21178766346 -3.21183506092 -3.21183506092 Force two-norm initial, final = 0.0149595 3.648e-07 Force max component initial, final = 0.0145041 3.28684e-07 Final line search alpha, max atom move = 1 3.28684e-07 Iterations, force evaluations = 583 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7864 | 5.7864 | 5.7864 | 0.0 | 88.18 Neigh | 0.0015919 | 0.0015919 | 0.0015919 | 0.0 | 0.02 Comm | 0.25969 | 0.25969 | 0.25969 | 0.0 | 3.96 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.02 Other | | 0.5129 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598102 -3.2129349 -3.2129349 -4.1166106 0.76985642 -0.29825751 -12.821431 -3.2129349 0 598200 -3.213013 -3.213013 0.0051385035 0.076814501 0.0088848976 -0.070283889 -3.213013 0 598300 -3.2130133 -3.2130133 0.069389595 0.076487666 0.015307977 0.11637314 -3.2130133 0 598400 -3.2130134 -3.2130134 0.02811016 0.021694137 0.023313789 0.039322555 -3.2130134 0 598500 -3.2130135 -3.2130135 0.0070726647 -0.0032385532 -0.018554549 0.043011096 -3.2130135 0 598600 -3.2130135 -3.2130135 3.1989079e-05 0.00047106605 0.0010130721 -0.0013881709 -3.2130135 0 598700 -3.2130135 -3.2130135 -0.00016781569 -0.001339222 -0.0031308844 0.0039666594 -3.2130135 0 598744 -3.2130135 -3.2130135 0.0002953887 0.00033720285 0.00043099182 0.00011797145 -3.2130135 0 Loop time of 7.17074 on 1 procs for 642 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21293488515 -3.21301350925 -3.21301350925 Force two-norm initial, final = 0.0191278 9.08022e-07 Force max component initial, final = 0.0185441 6.23164e-07 Final line search alpha, max atom move = 1 6.23164e-07 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4188 | 6.4188 | 6.4188 | 0.0 | 89.51 Neigh | 0.017888 | 0.017888 | 0.017888 | 0.0 | 0.25 Comm | 0.27289 | 0.27289 | 0.27289 | 0.0 | 3.81 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.001462 | 0.001462 | 0.001462 | 0.0 | 0.02 Other | | 0.4595 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598744 -3.2143814 -3.2143814 -5.0227468 0.85880277 -0.34230311 -15.58474 -3.2143814 0 598800 -3.2144966 -3.2144966 -0.90532507 -1.5717935 -0.90777229 -0.23640942 -3.2144966 0 598900 -3.2144988 -3.2144988 0.057025567 -0.041623676 0.18903883 0.02366155 -3.2144988 0 599000 -3.2144992 -3.2144992 0.001739056 -0.044675787 -0.038495245 0.0883882 -3.2144992 0 599100 -3.2144993 -3.2144993 0.035378969 0.034610252 0.036397806 0.035128848 -3.2144993 0 599200 -3.2144993 -3.2144993 -0.00097286115 -0.0014336157 -0.0013760908 -0.00010887689 -3.2144993 0 599300 -3.2144993 -3.2144993 0.0003117649 0.00027045484 0.00027971579 0.00038512407 -3.2144993 0 599400 -3.2144993 -3.2144993 -1.2059293e-05 2.166299e-06 9.9515593e-07 -3.9339333e-05 -3.2144993 0 599425 -3.2144993 -3.2144993 8.7462606e-06 5.9212377e-06 6.0537265e-06 1.4263818e-05 -3.2144993 0 Loop time of 7.60376 on 1 procs for 681 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 = -3.21438144769 -3.2144992568 -3.2144992568 Force two-norm initial, final = 0.0232465 2.40299e-08 Force max component initial, final = 0.0225329 2.06228e-08 Final line search alpha, max atom move = 1 2.06228e-08 Iterations, force evaluations = 681 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9231 | 6.9231 | 6.9231 | 0.0 | 91.05 Neigh | 0.0015759 | 0.0015759 | 0.0015759 | 0.0 | 0.02 Comm | 0.16552 | 0.16552 | 0.16552 | 0.0 | 2.18 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 0.02 Other | | 0.5117 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599425 -3.2161473 -3.2161473 -5.9209111 0.87544812 -0.36387516 -18.274306 -3.2161473 0 599500 -3.2163108 -3.2163108 -0.059033056 -0.1211166 -0.093986305 0.038003738 -3.2163108 0 599600 -3.2163114 -3.2163114 -0.030256921 0.034886044 -0.066246454 -0.059410354 -3.2163114 0 599700 -3.2163114 -3.2163114 1.5989341e-05 -0.0032482662 0.0028663017 0.0004299325 -3.2163114 0 599800 -3.2163114 -3.2163114 0.00043731759 0.00070528044 0.00074844318 -0.00014177086 -3.2163114 0 599900 -3.2163114 -3.2163114 -2.7095421e-05 5.163402e-05 -3.2249357e-06 -0.00012969535 -3.2163114 0 600000 -3.2163114 -3.2163114 -0.00012315229 -9.3395464e-05 -0.00013774215 -0.00013831925 -3.2163114 0 600100 -3.2163114 -3.2163114 -2.8288988e-06 -4.4137505e-06 -8.8604981e-06 4.7875521e-06 -3.2163114 0 600129 -3.2163114 -3.2163114 -1.1731862e-07 -2.6565516e-06 1.9544337e-06 3.5016201e-07 -3.2163114 0 Loop time of 7.80686 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.21614731677 -3.21631141083 -3.21631141083 Force two-norm initial, final = 0.0272525 5.94367e-09 Force max component initial, final = 0.0264105 3.83728e-09 Final line search alpha, max atom move = 0.5 1.91864e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9776 | 6.9776 | 6.9776 | 0.0 | 89.38 Neigh | 0.004688 | 0.004688 | 0.004688 | 0.0 | 0.06 Comm | 0.21863 | 0.21863 | 0.21863 | 0.0 | 2.80 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 0.02 Other | | 0.6041 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 600129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600129 -3.2182443 -3.2182443 -6.775685 0.79707703 -0.34285186 -20.78128 -3.2182443 0 600200 -3.2184434 -3.2184434 -1.591157 -1.3818185 -1.4523192 -1.9393333 -3.2184434 0 600300 -3.2184561 -3.2184561 -0.67866453 -0.51537926 -0.52842995 -0.99218439 -3.2184561 0 600400 -3.2184587 -3.2184587 0.1332745 0.19890182 0.2201201 -0.019198428 -3.2184587 0 600500 -3.218459 -3.218459 0.19062305 0.13429739 0.124669 0.31290277 -3.218459 0 600600 -3.2184591 -3.2184591 -0.013386259 -0.018865913 -0.012115875 -0.0091769907 -3.2184591 0 600700 -3.2184591 -3.2184591 -1.1683866e-05 0.0049245052 -0.0066975077 0.0017379509 -3.2184591 0 600778 -3.2184591 -3.2184591 -0.00053209402 -0.00067949017 -0.0001892499 -0.000727542 -3.2184591 0 Loop time of 7.27256 on 1 procs for 649 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 = -3.21824434833 -3.21845910684 -3.21845910684 Force two-norm initial, final = 0.0309846 1.5756e-06 Force max component initial, final = 0.0300191 1.05096e-06 Final line search alpha, max atom move = 1 1.05096e-06 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5007 | 6.5007 | 6.5007 | 0.0 | 89.39 Neigh | 0.022425 | 0.022425 | 0.022425 | 0.0 | 0.31 Comm | 0.17179 | 0.17179 | 0.17179 | 0.0 | 2.36 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.0014329 | 0.0014329 | 0.0014329 | 0.0 | 0.02 Other | | 0.576 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 600778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600778 -3.2206639 -3.2206639 -7.5178497 0.58235925 -0.24846722 -22.887441 -3.2206639 0 600800 -3.2208792 -3.2208792 0.53212489 1.3513149 1.5389156 -1.2938558 -3.2208792 0 600900 -3.220927 -3.220927 0.21151078 0.33115882 0.17047799 0.13289551 -3.220927 0 601000 -3.2209274 -3.2209274 0.002311498 0.0095463771 -0.031231941 0.028620058 -3.2209274 0 601100 -3.2209275 -3.2209275 -0.014065836 -0.014327201 -0.020350446 -0.0075198607 -3.2209275 0 601200 -3.2209275 -3.2209275 -0.00060370957 0.00019921218 0.00054931703 -0.0025596579 -3.2209275 0 601300 -3.2209275 -3.2209275 0.00099011337 0.0008208123 0.00056575734 0.0015837705 -3.2209275 0 601400 -3.2209275 -3.2209275 -7.3071242e-05 -8.8733631e-05 -9.0842128e-05 -3.9637967e-05 -3.2209275 0 601484 -3.2209275 -3.2209275 9.8537344e-09 -6.0149176e-08 8.7696832e-08 2.0135468e-09 -3.2209275 0 Loop time of 7.91705 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 = -3.22066391284 -3.22092747503 -3.22092747503 Force two-norm initial, final = 0.0341215 2.92609e-09 Force max component initial, final = 0.0330437 5.1304e-10 Final line search alpha, max atom move = 0.5 2.5652e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1498 | 7.1498 | 7.1498 | 0.0 | 90.31 Neigh | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.27 Comm | 0.21598 | 0.21598 | 0.21598 | 0.0 | 2.73 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0015974 | 0.0015974 | 0.0015974 | 0.0 | 0.02 Other | | 0.5276 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 601484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601484 -3.2233563 -3.2233563 -8.067093 0.17475246 -0.053335031 -24.322696 -3.2233563 0 601500 -3.2235939 -3.2235939 -3.4561951 -0.40726182 -8.1079471 -1.8533763 -3.2235939 0 601600 -3.223656 -3.223656 -0.12285029 -0.23161007 -0.16657899 0.029638195 -3.223656 0 601700 -3.2236563 -3.2236563 -0.046583703 -0.031617459 -0.03646694 -0.07166671 -3.2236563 0 601800 -3.2236563 -3.2236563 -0.00084548765 -0.00093250185 0.0037314912 -0.0053354523 -3.2236563 0 601900 -3.2236563 -3.2236563 0.0003569996 -0.00065290587 0.002433516 -0.00070961136 -3.2236563 0 602000 -3.2236563 -3.2236563 -0.00098396584 -0.0018335486 -0.0011040655 -1.4283388e-05 -3.2236563 0 602076 -3.2236563 -3.2236563 -0.00010901484 8.0620016e-05 -0.00032957834 -7.8086189e-05 -3.2236563 0 Loop time of 6.66436 on 1 procs for 592 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 = -3.22335627693 -3.22365627491 -3.22365627491 Force two-norm initial, final = 0.0362627 5.05424e-07 Force max component initial, final = 0.0350955 4.75302e-07 Final line search alpha, max atom move = 1 4.75302e-07 Iterations, force evaluations = 592 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.003 | 6.003 | 6.003 | 0.0 | 90.08 Neigh | 0.023734 | 0.023734 | 0.023734 | 0.0 | 0.36 Comm | 0.15024 | 0.15024 | 0.15024 | 0.0 | 2.25 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0013978 | 0.0013978 | 0.0013978 | 0.0 | 0.02 Other | | 0.4858 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 602076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602076 -3.226204 -3.226204 -8.238329 -0.46829411 0.34634686 -24.59304 -3.226204 0 602100 -3.2264808 -3.2264808 0.49125951 -0.034423418 2.5376906 -1.0294887 -3.2264808 0 602200 -3.2265106 -3.2265106 0.10377655 0.25748994 -0.10084313 0.15468283 -3.2265106 0 602300 -3.226511 -3.226511 0.070374932 -0.054348886 0.2014608 0.064012881 -3.226511 0 602400 -3.2265111 -3.2265111 0.016387947 0.050030866 -0.020399608 0.019532584 -3.2265111 0 602500 -3.2265112 -3.2265112 -0.0021569367 -0.02072275 -0.01304696 0.0272989 -3.2265112 0 602600 -3.2265112 -3.2265112 0.01000096 0.011804735 0.020900308 -0.0027021612 -3.2265112 0 602700 -3.2265112 -3.2265112 -0.0045951509 -0.0050017855 -0.004260705 -0.0045229622 -3.2265112 0 602800 -3.2265112 -3.2265112 -6.8614006e-05 -0.00047765237 0.00025846246 1.3347887e-05 -3.2265112 0 602900 -3.2265112 -3.2265112 -3.6035851e-05 -0.00031061789 0.00027609731 -7.3586974e-05 -3.2265112 0 603000 -3.2265112 -3.2265112 0.00030624012 0.0004357922 0.00030939839 0.00017352977 -3.2265112 0 603100 -3.2265112 -3.2265112 -2.274407e-06 2.0499297e-06 -0.00012809903 0.00011922588 -3.2265112 0 603138 -3.2265112 -3.2265112 2.2620394e-07 4.6547631e-05 -2.0956937e-05 -2.4912082e-05 -3.2265112 0 Loop time of 12.0086 on 1 procs for 1062 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 = -3.22620398869 -3.22651115711 -3.22651115711 Force two-norm initial, final = 0.0366902 1.11969e-07 Force max component initial, final = 0.0354645 6.70774e-08 Final line search alpha, max atom move = 0.5 3.35387e-08 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.764 | 10.764 | 10.764 | 0.0 | 89.63 Neigh | 0.0061777 | 0.0061777 | 0.0061777 | 0.0 | 0.05 Comm | 0.24959 | 0.24959 | 0.24959 | 0.0 | 2.08 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0024724 | 0.0024724 | 0.0024724 | 0.0 | 0.02 Other | | 0.9863 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 603138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603138 -3.2289906 -3.2289906 -7.8253615 -1.3825109 0.97671022 -23.070284 -3.2289906 0 603200 -3.2292455 -3.2292455 0.21577197 -0.060530749 -0.43588943 1.1437361 -3.2292455 0 603300 -3.2292571 -3.2292571 0.53423516 1.0609412 0.245299 0.29646525 -3.2292571 0 603400 -3.2292592 -3.2292592 -0.11182666 -0.070768082 -0.2606364 -0.0040755076 -3.2292592 0 603500 -3.22926 -3.22926 0.021928272 0.04802783 0.032423263 -0.014666278 -3.22926 0 603600 -3.2292601 -3.2292601 -0.0017153303 -0.03541445 -0.03241605 0.062684509 -3.2292601 0 603700 -3.2292601 -3.2292601 -0.0001591988 -3.9974124e-06 0.00032272969 -0.00079632869 -3.2292601 0 603800 -3.2292601 -3.2292601 0.00010295656 9.6814124e-05 3.502787e-05 0.00017702767 -3.2292601 0 603844 -3.2292601 -3.2292601 4.7392251e-09 -4.2595965e-08 3.730227e-08 1.9511371e-08 -3.2292601 0 Loop time of 8.08748 on 1 procs for 706 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 = -3.22899058755 -3.22926006559 -3.22926006559 Force two-norm initial, final = 0.0345146 6.94981e-09 Force max component initial, final = 0.0332495 1.78668e-09 Final line search alpha, max atom move = 0.5 8.93342e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1674 | 7.1674 | 7.1674 | 0.0 | 88.62 Neigh | 0.053498 | 0.053498 | 0.053498 | 0.0 | 0.66 Comm | 0.19959 | 0.19959 | 0.19959 | 0.0 | 2.47 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0016816 | 0.0016816 | 0.0016816 | 0.0 | 0.02 Other | | 0.665 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603844 -3.231398 -3.231398 -6.6279847 -2.5280558 1.8796207 -19.235519 -3.231398 0 603900 -3.2315787 -3.2315787 0.069941089 0.21533916 0.29722486 -0.30274075 -3.2315787 0 604000 -3.2315825 -3.2315825 0.24686364 0.33295664 0.27370749 0.13392677 -3.2315825 0 604100 -3.2315829 -3.2315829 0.056100133 0.023014278 0.039484267 0.10580186 -3.2315829 0 604200 -3.231583 -3.231583 -0.0031930669 0.031289785 0.023707032 -0.064576018 -3.231583 0 604300 -3.231583 -3.231583 -0.001535825 -0.00029217407 -0.0013135234 -0.0030017776 -3.231583 0 604400 -3.231583 -3.231583 0.0018152732 0.0018891105 0.0017156406 0.0018410685 -3.231583 0 604500 -3.231583 -3.231583 -5.4556517e-06 -8.3979157e-06 -6.836666e-06 -1.1323733e-06 -3.231583 0 604548 -3.231583 -3.231583 -2.4432616e-08 4.2333268e-07 -5.1024688e-07 1.3616355e-08 -3.231583 0 Loop time of 7.96848 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 = -3.23139801284 -3.23158300972 -3.23158300972 Force two-norm initial, final = 0.0290779 1.92148e-09 Force max component initial, final = 0.0277087 7.3468e-10 Final line search alpha, max atom move = 0.5 3.6734e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1298 | 7.1298 | 7.1298 | 0.0 | 89.47 Neigh | 0.0077164 | 0.0077164 | 0.0077164 | 0.0 | 0.10 Comm | 0.18771 | 0.18771 | 0.18771 | 0.0 | 2.36 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0016756 | 0.0016756 | 0.0016756 | 0.0 | 0.02 Other | | 0.6413 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604548 -3.2330667 -3.2330667 -4.5711703 -3.7371787 3.0093647 -12.985697 -3.2330667 0 604600 -3.2331417 -3.2331417 0.44286489 1.715155 -0.38004787 -0.0065124802 -3.2331417 0 604700 -3.233148 -3.233148 -0.073850352 -0.36975847 -0.29881254 0.44701995 -3.233148 0 604800 -3.233149 -3.233149 -0.09248969 -0.10563546 -0.035510008 -0.1363236 -3.233149 0 604900 -3.2331491 -3.2331491 -0.018985461 0.0098422708 -0.041985546 -0.024813109 -3.2331491 0 605000 -3.2331492 -3.2331492 0.0092076269 0.0044338181 -0.002363768 0.025552831 -3.2331492 0 605100 -3.2331492 -3.2331492 3.3092317e-05 -7.0834293e-05 0.00035601046 -0.00018589921 -3.2331492 0 605200 -3.2331492 -3.2331492 2.2430617e-06 6.3149956e-06 -1.1167494e-05 1.1581683e-05 -3.2331492 0 605254 -3.2331492 -3.2331492 -1.0859899e-09 -1.9256091e-08 1.1274867e-08 4.7232547e-09 -3.2331492 0 Loop time of 7.99061 on 1 procs for 706 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 = -3.23306666868 -3.23314918079 -3.23314918079 Force two-norm initial, final = 0.020592 3.6634e-09 Force max component initial, final = 0.0186983 7.43206e-10 Final line search alpha, max atom move = 0.5 3.71603e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1322 | 7.1322 | 7.1322 | 0.0 | 89.26 Neigh | 0.020892 | 0.020892 | 0.020892 | 0.0 | 0.26 Comm | 0.23593 | 0.23593 | 0.23593 | 0.0 | 2.95 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.017959 | 0.017959 | 0.017959 | 0.0 | 0.22 Other | | 0.5833 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 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 : 605254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605254 -3.2337408 -3.2337408 -1.8695876 -4.738422 4.1625491 -5.0328898 -3.2337408 0 605300 -3.2337526 -3.2337526 -0.094664088 0.069771232 -0.28191661 -0.071846883 -3.2337526 0 605400 -3.2337536 -3.2337536 -0.10091473 -0.14865956 -0.1332547 -0.02082992 -3.2337536 0 605500 -3.2337537 -3.2337537 -0.033633371 -0.04112846 -0.036942858 -0.022828794 -3.2337537 0 605600 -3.2337537 -3.2337537 -0.014639801 0.00069074435 -0.01296039 -0.031649756 -3.2337537 0 605700 -3.2337537 -3.2337537 0.0025561883 0.0030727058 0.0025290463 0.002066813 -3.2337537 0 605800 -3.2337537 -3.2337537 3.4239467e-05 5.9390879e-05 4.9528868e-05 -6.2013449e-06 -3.2337537 0 605863 -3.2337537 -3.2337537 -5.319292e-06 -8.0638347e-06 -8.5189347e-06 6.248933e-07 -3.2337537 0 Loop time of 6.8671 on 1 procs for 609 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23374077609 -3.23375370728 -3.23375370728 Force two-norm initial, final = 0.0117907 1.92647e-08 Force max component initial, final = 0.00724509 1.22601e-08 Final line search alpha, max atom move = 1 1.22601e-08 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.281 | 6.281 | 6.281 | 0.0 | 91.47 Neigh | 0.0015461 | 0.0015461 | 0.0015461 | 0.0 | 0.02 Comm | 0.12853 | 0.12853 | 0.12853 | 0.0 | 1.87 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.02 Other | | 0.4543 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605863 -3.2334166 -3.2334166 0.89892512 -5.3009894 5.0444505 2.9533143 -3.2334166 0 605900 -3.2334216 -3.2334216 0.16423427 0.43949532 0.30973087 -0.25652338 -3.2334216 0 606000 -3.2334221 -3.2334221 -0.042936301 -0.0017079135 -0.069512079 -0.057588909 -3.2334221 0 606100 -3.2334221 -3.2334221 0.013946279 0.021349042 0.00070517143 0.019784623 -3.2334221 0 606200 -3.2334221 -3.2334221 -0.0064923393 -0.0051286009 -0.01445977 0.00011135336 -3.2334221 0 606300 -3.2334221 -3.2334221 -0.00422059 -0.0013271653 -0.0076386666 -0.003695938 -3.2334221 0 606400 -3.2334221 -3.2334221 0.0015920324 0.0012557144 0.0023707157 0.001149667 -3.2334221 0 606500 -3.2334221 -3.2334221 -0.0001173096 -0.00042532098 1.6229337e-05 5.7162826e-05 -3.2334221 0 606588 -3.2334221 -3.2334221 -3.1523205e-07 -3.6451739e-06 1.7711294e-06 9.2834843e-07 -3.2334221 0 Loop time of 8.17227 on 1 procs for 725 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 = -3.23341662987 -3.23342210655 -3.23342210655 Force two-norm initial, final = 0.0114202 1.07533e-08 Force max component initial, final = 0.00763027 5.24824e-09 Final line search alpha, max atom move = 0.5 2.62412e-09 Iterations, force evaluations = 725 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3147 | 7.3147 | 7.3147 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29797 | 0.29797 | 0.29797 | 0.0 | 3.65 Output | 0.020625 | 0.020625 | 0.020625 | 0.0 | 0.25 Modify | 0.018088 | 0.018088 | 0.018088 | 0.0 | 0.22 Other | | 0.5209 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606588 -3.2323457 -3.2323457 3.1252854 -5.3397198 5.4326876 9.2828883 -3.2323457 0 606600 -3.232379 -3.232379 -0.20846871 0.31176752 -1.0143388 0.077165187 -3.232379 0 606700 -3.2323851 -3.2323851 0.018379789 0.12804421 -0.070462456 -0.0024423919 -3.2323851 0 606800 -3.2323854 -3.2323854 -0.0036028493 0.011051333 -0.011339698 -0.010520183 -3.2323854 0 606900 -3.2323854 -3.2323854 0.0053008348 0.01159915 0.00071735725 0.0035859972 -3.2323854 0 607000 -3.2323854 -3.2323854 -0.00044690109 -0.00059143299 -0.00056262903 -0.00018664124 -3.2323854 0 607100 -3.2323854 -3.2323854 -9.3966672e-05 -9.7789218e-05 -0.00010419824 -7.991256e-05 -3.2323854 0 607200 -3.2323854 -3.2323854 -4.0226495e-05 -3.7134503e-05 -3.5858099e-05 -4.7686883e-05 -3.2323854 0 607300 -3.2323854 -3.2323854 2.3007196e-06 1.2401151e-06 3.0161833e-06 2.6458605e-06 -3.2323854 0 607400 -3.2323854 -3.2323854 4.8644349e-07 6.494737e-08 7.3857236e-07 6.5581073e-07 -3.2323854 0 607500 -3.2323854 -3.2323854 -1.5928988e-08 -3.1541013e-07 -7.9126333e-08 3.467495e-07 -3.2323854 0 607557 -3.2323854 -3.2323854 -8.7561633e-10 4.5565135e-09 -4.2960106e-09 -2.8873518e-09 -3.2323854 0 Loop time of 10.9323 on 1 procs for 969 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23234571836 -3.23238540335 -3.23238540335 Force two-norm initial, final = 0.0176847 1.24771e-11 Force max component initial, final = 0.0133625 6.56152e-12 Final line search alpha, max atom move = 1 6.56152e-12 Iterations, force evaluations = 969 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.065 | 10.065 | 10.065 | 0.0 | 92.07 Neigh | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.01 Comm | 0.23338 | 0.23338 | 0.23338 | 0.0 | 2.13 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.038964 | 0.038964 | 0.038964 | 0.0 | 0.36 Other | | 0.593 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607557 -3.2308801 -3.2308801 4.4829954 -4.9416484 5.3020805 13.088554 -3.2308801 0 607600 -3.2309533 -3.2309533 -0.20785522 -0.22988534 -0.22749955 -0.16618076 -3.2309533 0 607700 -3.2309553 -3.2309553 -0.050883778 -0.069220838 -0.066911798 -0.016518698 -3.2309553 0 607800 -3.2309553 -3.2309553 -0.046741812 -0.054481933 -0.051191236 -0.034552267 -3.2309553 0 607900 -3.2309553 -3.2309553 -0.0018768289 -0.0018128748 -0.0017881703 -0.0020294414 -3.2309553 0 608000 -3.2309553 -3.2309553 -2.2553491e-06 2.7948247e-06 -2.192326e-06 -7.3685459e-06 -3.2309553 0 608006 -3.2309553 -3.2309553 5.3221033e-06 1.7077212e-05 -1.0011982e-06 -1.0970399e-07 -3.2309553 0 Loop time of 5.08883 on 1 procs for 449 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 = -3.23088012422 -3.23095534403 -3.23095534403 Force two-norm initial, final = 0.0221676 2.92324e-08 Force max component initial, final = 0.0188437 2.45968e-08 Final line search alpha, max atom move = 0.5 1.22984e-08 Iterations, force evaluations = 449 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7258 | 4.7258 | 4.7258 | 0.0 | 92.87 Neigh | 0.0046833 | 0.0046833 | 0.0046833 | 0.0 | 0.09 Comm | 0.12093 | 0.12093 | 0.12093 | 0.0 | 2.38 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.02 Other | | 0.2361 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 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 : 608006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608006 -3.2293235 -3.2293235 4.9805513 -4.2691645 4.7827134 14.428105 -3.2293235 0 608100 -3.2294127 -3.2294127 -0.041776346 -0.043851128 -0.040680405 -0.040797506 -3.2294127 0 608200 -3.2294127 -3.2294127 0.010949248 -0.0033698757 -0.0017942979 0.038011916 -3.2294127 0 608294 -3.2294127 -3.2294127 -0.00010686315 0.00016694629 0.00013905464 -0.00062659037 -3.2294127 0 Loop time of 3.26217 on 1 procs for 288 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 = -3.22932345585 -3.22941274676 -3.22941274676 Force two-norm initial, final = 0.0234439 9.57532e-07 Force max component initial, final = 0.0207772 9.02266e-07 Final line search alpha, max atom move = 1 9.02266e-07 Iterations, force evaluations = 288 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8863 | 2.8863 | 2.8863 | 0.0 | 88.48 Neigh | 0.021595 | 0.021595 | 0.021595 | 0.0 | 0.66 Comm | 0.12911 | 0.12911 | 0.12911 | 0.0 | 3.96 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.017037 | 0.017037 | 0.017037 | 0.0 | 0.52 Other | | 0.208 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 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 : 608294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608294 -3.2278776 -3.2278776 4.7729047 -3.4942154 4.0367161 13.776213 -3.2278776 0 608300 -3.227933 -3.227933 0.63007423 -0.11641002 3.9382018 -1.9315691 -3.227933 0 608400 -3.2279585 -3.2279585 -0.036964534 0.040346352 0.13766863 -0.28890858 -3.2279585 0 608500 -3.2279586 -3.2279586 -0.0080098773 -0.0030876727 -0.0026710062 -0.018270953 -3.2279586 0 608600 -3.2279586 -3.2279586 -0.00035405829 -0.00041071366 -0.00020914484 -0.00044231636 -3.2279586 0 608624 -3.2279586 -3.2279586 -0.0009834945 -0.0012859582 -0.00056152208 -0.0011030033 -3.2279586 0 Loop time of 3.74831 on 1 procs for 330 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 = -3.22787755398 -3.22795856293 -3.22795856293 Force two-norm initial, final = 0.0219622 2.61776e-06 Force max component initial, final = 0.0198438 1.85303e-06 Final line search alpha, max atom move = 1 1.85303e-06 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3458 | 3.3458 | 3.3458 | 0.0 | 89.26 Neigh | 0.019532 | 0.019532 | 0.019532 | 0.0 | 0.52 Comm | 0.10353 | 0.10353 | 0.10353 | 0.0 | 2.76 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.02 Other | | 0.2785 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608624 -3.2266564 -3.2266564 4.1319592 -2.6939678 3.2056094 11.884236 -3.2266564 0 608700 -3.2267166 -3.2267166 0.036715044 0.046317532 0.033843174 0.029984426 -3.2267166 0 608800 -3.2267168 -3.2267168 0.027346632 -0.015199949 0.075680474 0.021559372 -3.2267168 0 608900 -3.2267168 -3.2267168 0.0013386574 -0.00048397829 0.0029565328 0.0015434177 -3.2267168 0 608986 -3.2267168 -3.2267168 -4.4413701e-06 0.00014557128 -0.00018119273 2.2297343e-05 -3.2267168 0 Loop time of 4.09364 on 1 procs for 362 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 = -3.2266564187 -3.22671677709 -3.22671677709 Force two-norm initial, final = 0.0187388 4.33932e-07 Force max component initial, final = 0.0171231 2.61119e-07 Final line search alpha, max atom move = 0.5 1.30559e-07 Iterations, force evaluations = 362 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7062 | 3.7062 | 3.7062 | 0.0 | 90.54 Neigh | 0.035739 | 0.035739 | 0.035739 | 0.0 | 0.87 Comm | 0.083828 | 0.083828 | 0.083828 | 0.0 | 2.05 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.02 Other | | 0.2668 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608986 -3.2257188 -3.2257188 3.2214138 -1.9338938 2.3551094 9.2430259 -3.2257188 0 609000 -3.2257501 -3.2257501 -0.3741856 -0.31457634 -0.49856583 -0.30941464 -3.2257501 0 609100 -3.2257556 -3.2257556 0.0059176174 0.033346545 0.011830659 -0.027424352 -3.2257556 0 609200 -3.2257556 -3.2257556 -0.012761183 -0.018907541 -0.030111276 0.010735268 -3.2257556 0 609300 -3.2257556 -3.2257556 0.00096675488 0.0016039907 0.0010882711 0.00020800288 -3.2257556 0 609341 -3.2257556 -3.2257556 -1.586823e-08 -1.0459364e-06 8.1812529e-07 1.8020643e-07 -3.2257556 0 Loop time of 3.98876 on 1 procs for 355 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 = -3.22571883594 -3.22575562839 -3.22575562839 Force two-norm initial, final = 0.0144774 2.95702e-08 Force max component initial, final = 0.0133207 6.292e-09 Final line search alpha, max atom move = 0.5 3.146e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6037 | 3.6037 | 3.6037 | 0.0 | 90.35 Neigh | 0.03164 | 0.03164 | 0.03164 | 0.0 | 0.79 Comm | 0.066907 | 0.066907 | 0.066907 | 0.0 | 1.68 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.02 Other | | 0.2856 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609341 -3.2250921 -3.2250921 2.1685302 -1.2336852 1.5275783 6.2116975 -3.2250921 0 609400 -3.2251085 -3.2251085 -0.16268046 -0.29563697 -0.35748636 0.16508196 -3.2251085 0 609500 -3.2251089 -3.2251089 -0.053543719 -0.03403134 -0.022571648 -0.10402817 -3.2251089 0 609600 -3.2251089 -3.2251089 0.013745307 0.033784052 0.022793362 -0.015341494 -3.2251089 0 609700 -3.2251089 -3.2251089 0.0064413672 0.019254463 -0.0055882897 0.0056579283 -3.2251089 0 609800 -3.225109 -3.225109 0.00059527853 -0.00035218233 0.0014761275 0.00066189041 -3.225109 0 609883 -3.225109 -3.225109 -5.7387034e-06 4.0780981e-07 -1.1897639e-05 -5.7262805e-06 -3.225109 0 Loop time of 6.04634 on 1 procs for 542 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 = -3.22509210869 -3.22510895003 -3.22510895003 Force two-norm initial, final = 0.00969283 1.92496e-08 Force max component initial, final = 0.00895379 1.71518e-08 Final line search alpha, max atom move = 1 1.71518e-08 Iterations, force evaluations = 542 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3479 | 5.3479 | 5.3479 | 0.0 | 88.45 Neigh | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.03 Comm | 0.15056 | 0.15056 | 0.15056 | 0.0 | 2.49 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.02 Other | | 0.5449 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 609883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609883 -3.2247876 -3.2247876 1.0631073 -0.57981714 0.73383186 3.0353073 -3.2247876 0 609900 -3.2247913 -3.2247913 0.005269312 -0.11340654 0.15741301 -0.028198535 -3.2247913 0 610000 -3.2247917 -3.2247917 -0.041791289 -0.065829854 -0.0550059 -0.0045381123 -3.2247917 0 610100 -3.2247917 -3.2247917 -0.0029645973 -0.0081281364 -0.013566505 0.012800849 -3.2247917 0 610200 -3.2247917 -3.2247917 0.00699136 0.0037114274 -0.0047509622 0.022013615 -3.2247917 0 610300 -3.2247917 -3.2247917 0.00070552818 0.0011263736 0.0023349174 -0.0013447064 -3.2247917 0 610400 -3.2247917 -3.2247917 7.8679057e-05 0.00031431105 0.00043872779 -0.00051700167 -3.2247917 0 610500 -3.2247917 -3.2247917 -0.0004841258 -0.00057287344 -0.00027516473 -0.00060433922 -3.2247917 0 610590 -3.2247917 -3.2247917 7.6477297e-07 6.4461398e-07 1.2410512e-06 4.0865376e-07 -3.2247917 0 Loop time of 7.59816 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 = -3.22478763531 -3.22479172273 -3.22479172273 Force two-norm initial, final = 0.00472647 4.2942e-08 Force max component initial, final = 0.00437579 9.78223e-09 Final line search alpha, max atom move = 0.5 4.89111e-09 Iterations, force evaluations = 707 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8877 | 6.8877 | 6.8877 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18053 | 0.18053 | 0.18053 | 0.0 | 2.38 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.034071 | 0.034071 | 0.034071 | 0.0 | 0.45 Other | | 0.4956 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610590 -3.2248088 -3.2248088 -0.052639779 0.036269017 -0.02941918 -0.16476917 -3.2248088 0 610600 -3.2248088 -3.2248088 -0.00023031193 -0.011004918 -0.017890369 0.028204352 -3.2248088 0 610700 -3.2248088 -3.2248088 -0.00051430257 0.00097572282 0.00036463683 -0.0028832673 -3.2248088 0 610800 -3.2248088 -3.2248088 0.00041782035 0.00027337674 0.00030557184 0.00067451248 -3.2248088 0 610900 -3.2248088 -3.2248088 -0.00010553405 -0.00015174482 -0.00012729965 -3.7557663e-05 -3.2248088 0 610945 -3.2248088 -3.2248088 -1.0928507e-08 -7.2311278e-06 7.2471999e-06 -4.885761e-08 -3.2248088 0 Loop time of 3.93297 on 1 procs for 355 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 = -3.22480883668 -3.22480884719 -3.22480884719 Force two-norm initial, final = 0.00025325 1.9323e-08 Force max component initial, final = 0.000237552 1.04484e-08 Final line search alpha, max atom move = 0.5 5.22422e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5662 | 3.5662 | 3.5662 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13215 | 0.13215 | 0.13215 | 0.0 | 3.36 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.02 Other | | 0.2336 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 610945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610945 -3.2251553 -3.2251553 -1.1338195 0.63342921 -0.7688671 -3.2660207 -3.2251553 0 611000 -3.2251598 -3.2251598 0.035139506 -0.074996921 -0.0040475805 0.18446302 -3.2251598 0 611100 -3.2251601 -3.2251601 0.018619185 -0.070736215 -0.028369024 0.15496279 -3.2251601 0 611200 -3.2251601 -3.2251601 -0.0044304156 -0.028592546 -0.020399304 0.035700604 -3.2251601 0 611300 -3.2251601 -3.2251601 -0.009062703 -0.019614774 0.0022183671 -0.0097917018 -3.2251601 0 611400 -3.2251601 -3.2251601 0.0011287066 0.0040793151 0.0041100301 -0.0048032255 -3.2251601 0 611500 -3.2251601 -3.2251601 0.0005157717 0.003863837 -0.0026616763 0.0003451543 -3.2251601 0 611600 -3.2251601 -3.2251601 -0.00060930167 -0.00072867482 -0.0010231262 -7.6103983e-05 -3.2251601 0 611655 -3.2251601 -3.2251601 -6.8527368e-08 -3.9546609e-06 -4.0638955e-06 7.8129743e-06 -3.2251601 0 Loop time of 7.83062 on 1 procs for 710 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 = -3.22515528527 -3.2251601353 -3.2251601353 Force two-norm initial, final = 0.0050798 3.21115e-08 Force max component initial, final = 0.00470869 1.12642e-08 Final line search alpha, max atom move = 0.5 5.6321e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1921 | 7.1921 | 7.1921 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10093 | 0.10093 | 0.10093 | 0.0 | 1.29 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0015845 | 0.0015845 | 0.0015845 | 0.0 | 0.02 Other | | 0.5357 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611655 -3.225822 -3.225822 -2.1790057 1.2200901 -1.5038181 -6.2532891 -3.225822 0 611700 -3.2258393 -3.2258393 0.37098403 0.52501136 -0.42491607 1.0128568 -3.2258393 0 611800 -3.2258399 -3.2258399 -0.0077578342 -0.013372201 -0.011033048 0.0011317463 -3.2258399 0 611900 -3.2258399 -3.2258399 -0.00033214565 -0.00051803627 -0.0002303142 -0.00024808647 -3.2258399 0 612000 -3.2258399 -3.2258399 -2.2827475e-05 -6.4879351e-06 -8.9478991e-06 -5.304659e-05 -3.2258399 0 612010 -3.2258399 -3.2258399 -2.7670326e-09 2.4958468e-08 -2.0588769e-08 -1.2670798e-08 -3.2258399 0 Loop time of 3.98224 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 = -3.22582196464 -3.22583991885 -3.22583991885 Force two-norm initial, final = 0.00973635 5.3642e-09 Force max component initial, final = 0.00901484 8.72991e-10 Final line search alpha, max atom move = 0.5 4.36496e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5971 | 3.5971 | 3.5971 | 0.0 | 90.33 Neigh | 0.019026 | 0.019026 | 0.019026 | 0.0 | 0.48 Comm | 0.066984 | 0.066984 | 0.066984 | 0.0 | 1.68 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.02 Other | | 0.2981 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612010 -3.2267948 -3.2267948 -3.1110926 1.8409174 -2.2327514 -8.9414438 -3.2267948 0 612100 -3.226831 -3.226831 0.067718552 -0.044509417 0.68175555 -0.43409048 -3.226831 0 612200 -3.2268321 -3.2268321 -0.068101148 -0.17583185 -0.046249047 0.017777454 -3.2268321 0 612300 -3.2268321 -3.2268321 0.012860224 0.0074909378 0.018486196 0.012603538 -3.2268321 0 612400 -3.2268321 -3.2268321 0.00012179235 -0.00017899372 -0.00055890022 0.001103271 -3.2268321 0 612500 -3.2268321 -3.2268321 -1.0071361e-05 -3.3027517e-06 -1.0999128e-05 -1.5912203e-05 -3.2268321 0 612600 -3.2268321 -3.2268321 3.6603901e-07 3.0328297e-07 4.6875962e-07 3.2607444e-07 -3.2268321 0 612700 -3.2268321 -3.2268321 1.4209141e-11 5.8934085e-12 2.7731542e-11 9.0024718e-12 -3.2268321 0 Loop time of 7.61513 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.22679478799 -3.22683211228 -3.22683211228 Force two-norm initial, final = 0.0139767 1.56739e-13 Force max component initial, final = 0.0128884 3.99658e-14 Final line search alpha, max atom move = 0.5 1.99829e-14 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8472 | 6.8472 | 6.8472 | 0.0 | 89.92 Neigh | 0.017837 | 0.017837 | 0.017837 | 0.0 | 0.23 Comm | 0.17222 | 0.17222 | 0.17222 | 0.0 | 2.26 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0016713 | 0.0016713 | 0.0016713 | 0.0 | 0.02 Other | | 0.576 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612700 -3.2280415 -3.2280415 -3.8928404 2.473926 -2.9598485 -11.192599 -3.2280415 0 612800 -3.2280987 -3.2280987 0.071867993 0.52022942 0.044938397 -0.34956384 -3.2280987 0 612900 -3.2281004 -3.2281004 -0.022162306 -0.030071819 0.079518345 -0.11593344 -3.2281004 0 613000 -3.2281007 -3.2281007 -0.067824431 0.043133694 -0.072887204 -0.17371978 -3.2281007 0 613100 -3.2281008 -3.2281008 0.010258522 -0.0085432666 -0.015508039 0.054826873 -3.2281008 0 613200 -3.2281008 -3.2281008 0.0066320724 0.0077701788 0.010310747 0.0018152919 -3.2281008 0 613300 -3.2281008 -3.2281008 7.2145956e-07 3.3991926e-05 2.1156102e-05 -5.2983649e-05 -3.2281008 0 613400 -3.2281008 -3.2281008 -3.336526e-05 -2.8775009e-05 -3.0277456e-05 -4.1043316e-05 -3.2281008 0 613437 -3.2281008 -3.2281008 -1.865101e-05 -3.5973578e-05 -3.1291394e-05 1.1311942e-05 -3.2281008 0 Loop time of 6.49221 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22804148524 -3.22810082777 -3.22810082777 Force two-norm initial, final = 0.0176024 7.11191e-08 Force max component initial, final = 0.01613 5.18264e-08 Final line search alpha, max atom move = 1 5.18264e-08 Iterations, force evaluations = 737 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8009 | 5.8009 | 5.8009 | 0.0 | 89.35 Neigh | 0.0031292 | 0.0031292 | 0.0031292 | 0.0 | 0.05 Comm | 0.15189 | 0.15189 | 0.15189 | 0.0 | 2.34 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.034354 | 0.034354 | 0.034354 | 0.0 | 0.53 Other | | 0.5017 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 613437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613437 -3.2294958 -3.2294958 -4.4050804 3.1575399 -3.6621545 -12.710627 -3.2294958 0 613500 -3.2295676 -3.2295676 0.69757846 0.08090172 0.35316027 1.6586734 -3.2295676 0 613600 -3.2295726 -3.2295726 0.29070599 0.16654969 0.13864644 0.56692183 -3.2295726 0 613700 -3.2295734 -3.2295734 0.03254706 0.093404071 -0.12338121 0.12761832 -3.2295734 0 613800 -3.2295734 -3.2295734 0.0045485989 0.021233855 0.011936453 -0.019524512 -3.2295734 0 613900 -3.2295735 -3.2295735 -0.0090096544 -0.0058867305 -0.0011656373 -0.019976595 -3.2295735 0 614000 -3.2295735 -3.2295735 -0.011233546 -0.025978322 -0.015584983 0.0078626654 -3.2295735 0 614100 -3.2295735 -3.2295735 0.00058837046 0.00020897764 0.0003448026 0.0012113311 -3.2295735 0 614200 -3.2295735 -3.2295735 5.0900201e-05 -5.0923622e-06 -3.3658936e-05 0.0001914519 -3.2295735 0 614300 -3.2295735 -3.2295735 -2.6270324e-05 -4.1086457e-05 -1.444776e-05 -2.3276756e-05 -3.2295735 0 614400 -3.2295735 -3.2295735 5.286691e-07 -2.5182209e-08 1.4150775e-06 1.9611206e-07 -3.2295735 0 614500 -3.2295735 -3.2295735 1.6927858e-08 1.6612487e-08 9.4077864e-09 2.4763299e-08 -3.2295735 0 614593 -3.2295735 -3.2295735 -3.6537217e-10 5.4196119e-10 5.662545e-10 -2.2043322e-09 -3.2295735 0 Loop time of 2.42584 on 1 procs for 1156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22949582804 -3.2295734558 -3.2295734558 Force two-norm initial, final = 0.0202111 3.46359e-12 Force max component initial, final = 0.0183133 3.17612e-12 Final line search alpha, max atom move = 1 3.17612e-12 Iterations, force evaluations = 1156 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1956 | 2.1956 | 2.1956 | 0.0 | 90.51 Neigh | 0.0046093 | 0.0046093 | 0.0046093 | 0.0 | 0.19 Comm | 0.056773 | 0.056773 | 0.056773 | 0.0 | 2.34 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.02 Modify | 0.0022812 | 0.0022812 | 0.0022812 | 0.0 | 0.09 Other | | 0.1662 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614593 -3.2310359 -3.2310359 -4.525175 3.8379194 -4.3039527 -13.109492 -3.2310359 0 614600 -3.2310928 -3.2310928 -0.18120663 -0.63938754 -0.8390778 0.93484543 -3.2310928 0 614700 -3.231118 -3.231118 0.16670222 0.4749804 -0.20722352 0.23234978 -3.231118 0 614800 -3.2311193 -3.2311193 0.08982467 0.14504242 0.23327984 -0.10884825 -3.2311193 0 614900 -3.2311194 -3.2311194 0.038630278 -0.024609455 0.042651689 0.0978486 -3.2311194 0 615000 -3.2311194 -3.2311194 6.3741187e-05 0.0012615768 -0.0067994406 0.0057290874 -3.2311194 0 615100 -3.2311194 -3.2311194 0.027749747 0.023495727 0.025312023 0.03444149 -3.2311194 0 615200 -3.2311194 -3.2311194 5.1250386e-05 -8.9783444e-05 0.00031142564 -6.7891042e-05 -3.2311194 0 615299 -3.2311194 -3.2311194 1.9401333e-08 -3.7669767e-07 5.4649656e-07 -1.1159489e-07 -3.2311194 0 Loop time of 1.48905 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 = -3.23103591482 -3.23111943092 -3.23111943092 Force two-norm initial, final = 0.0212635 3.12254e-08 Force max component initial, final = 0.0188829 6.65396e-09 Final line search alpha, max atom move = 0.5 3.32698e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3446 | 1.3446 | 1.3446 | 0.0 | 90.30 Neigh | 0.0061417 | 0.0061417 | 0.0061417 | 0.0 | 0.41 Comm | 0.034935 | 0.034935 | 0.034935 | 0.0 | 2.35 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.09 Other | | 0.1018 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 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 : 615299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615299 -3.2324611 -3.2324611 -4.0523094 4.4863037 -4.8017812 -11.841451 -3.2324611 0 615300 -3.2324648 -3.2324648 2.3384848 4.4649435 1.393331 1.1571801 -3.2324648 0 615400 -3.2325273 -3.2325273 0.40066489 0.71353892 0.46402141 0.024434341 -3.2325273 0 615500 -3.2325296 -3.2325296 -0.098606185 -0.05941551 -0.2699139 0.033510856 -3.2325296 0 615600 -3.2325298 -3.2325298 0.0070927084 -0.059526488 -0.012244472 0.093049084 -3.2325298 0 615700 -3.2325298 -3.2325298 0.017853566 0.027874115 0.0076422051 0.018044378 -3.2325298 0 615800 -3.2325298 -3.2325298 0.0057842371 0.0080817631 -0.0016814385 0.010952387 -3.2325298 0 615900 -3.2325298 -3.2325298 -0.0010289521 -0.0027413157 -0.0035131364 0.0031675958 -3.2325298 0 616000 -3.2325298 -3.2325298 -0.0002386278 0.00011724002 -0.00073080302 -0.0001023204 -3.2325298 0 616100 -3.2325298 -3.2325298 0.00069462087 0.0015725377 0.00028838917 0.00022293575 -3.2325298 0 616158 -3.2325298 -3.2325298 -5.7197124e-06 5.2247054e-05 -1.6727096e-05 -5.2679095e-05 -3.2325298 0 Loop time of 2.20455 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23246108856 -3.23252983069 -3.23252983069 Force two-norm initial, final = 0.0200589 1.11851e-07 Force max component initial, final = 0.0170518 7.58636e-08 Final line search alpha, max atom move = 1 7.58636e-08 Iterations, force evaluations = 859 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9817 | 1.9817 | 1.9817 | 0.0 | 89.89 Neigh | 0.0061917 | 0.0061917 | 0.0061917 | 0.0 | 0.28 Comm | 0.05882 | 0.05882 | 0.05882 | 0.0 | 2.67 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.02 Modify | 0.0016882 | 0.0016882 | 0.0016882 | 0.0 | 0.08 Other | | 0.1559 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616158 -3.2334827 -3.2334827 -2.7863713 4.987275 -5.0386756 -8.3077134 -3.2334827 0 616200 -3.2335153 -3.2335153 0.040231635 0.44018085 -0.06845326 -0.25103268 -3.2335153 0 616300 -3.2335172 -3.2335172 -0.0054575632 0.0027761546 -0.051843656 0.032694812 -3.2335172 0 616400 -3.2335172 -3.2335172 0.0055663111 0.0055518764 0.021312306 -0.010165249 -3.2335172 0 616500 -3.2335172 -3.2335172 -0.0029379606 -0.0092442165 -0.0041448404 0.0045751749 -3.2335172 0 616600 -3.2335172 -3.2335172 -0.000179012 0.0009329363 0.0028000635 -0.0042700358 -3.2335172 0 616700 -3.2335172 -3.2335172 0.0029674227 0.0019911614 0.0038357701 0.0030753367 -3.2335172 0 616800 -3.2335172 -3.2335172 5.1882016e-05 -0.00038191523 0.00011460773 0.00042295354 -3.2335172 0 616864 -3.2335172 -3.2335172 -1.2149142e-07 3.0121537e-08 -1.8682557e-07 -2.0777022e-07 -3.2335172 0 Loop time of 1.98226 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23348267478 -3.23351720338 -3.23351720338 Force two-norm initial, final = 0.0160706 2.48594e-08 Force max component initial, final = 0.0119604 4.94618e-09 Final line search alpha, max atom move = 0.5 2.47309e-09 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8004 | 1.8004 | 1.8004 | 0.0 | 90.83 Neigh | 0.0030472 | 0.0030472 | 0.0030472 | 0.0 | 0.15 Comm | 0.050995 | 0.050995 | 0.050995 | 0.0 | 2.57 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.02 Modify | 0.0014002 | 0.0014002 | 0.0014002 | 0.0 | 0.07 Other | | 0.1261 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616864 -3.233767 -3.233767 -0.64200015 5.1678045 -4.8862107 -2.2075942 -3.233767 0 616900 -3.2337707 -3.2337707 -0.0012837332 -0.01509693 -0.029318529 0.04056426 -3.2337707 0 617000 -3.2337708 -3.2337708 -0.00099937325 -0.0033493476 -7.6227626e-05 0.00042745543 -3.2337708 0 617100 -3.2337708 -3.2337708 0.0016003238 0.0086477553 -0.0025504297 -0.0012963541 -3.2337708 0 617200 -3.2337708 -3.2337708 1.9936767e-05 -0.0017827311 0.0013186402 0.00052390117 -3.2337708 0 617300 -3.2337708 -3.2337708 -0.00011126714 -0.0001322553 -9.1598641e-05 -0.00010994748 -3.2337708 0 617400 -3.2337708 -3.2337708 -2.264754e-06 -2.6383559e-06 -2.737649e-06 -1.418257e-06 -3.2337708 0 617485 -3.2337708 -3.2337708 3.6107983e-06 4.1113155e-06 -1.8135382e-07 6.9024332e-06 -3.2337708 0 Loop time of 1.90333 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23376704911 -3.23377079944 -3.23377079944 Force two-norm initial, final = 0.0107562 1.16296e-08 Force max component initial, final = 0.00743883 9.93597e-09 Final line search alpha, max atom move = 1 9.93597e-09 Iterations, force evaluations = 621 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7331 | 1.7331 | 1.7331 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04663 | 0.04663 | 0.04663 | 0.0 | 2.45 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.07 Other | | 0.1221 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617485 -3.2330567 -3.2330567 2.2275473 4.8942808 -4.2718929 6.0602539 -3.2330567 0 617500 -3.2330709 -3.2330709 -1.2687304 -0.55162172 -1.9418206 -1.3127487 -3.2330709 0 617600 -3.2330736 -3.2330736 0.090604799 0.2560363 -0.041160651 0.056938753 -3.2330736 0 617700 -3.233074 -3.233074 -0.022610624 0.080610407 -0.096766726 -0.051675553 -3.233074 0 617800 -3.233074 -3.233074 -0.002880287 0.010778139 -0.0055790075 -0.013839992 -3.233074 0 617900 -3.233074 -3.233074 -0.029662576 -0.031323673 -0.014724783 -0.042939272 -3.233074 0 618000 -3.233074 -3.233074 0.00038592583 0.0029892181 -0.0029670005 0.0011355599 -3.233074 0 618072 -3.233074 -3.233074 -0.00033377962 -0.00012394999 -0.00050582326 -0.00037156562 -3.233074 0 Loop time of 2.61978 on 1 procs for 587 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 = -3.23305667139 -3.2330740279 -3.2330740279 Force two-norm initial, final = 0.0130176 9.85639e-07 Force max component initial, final = 0.00872316 7.28287e-07 Final line search alpha, max atom move = 1 7.28287e-07 Iterations, force evaluations = 587 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3474 | 2.3474 | 2.3474 | 0.0 | 89.60 Neigh | 0.0015283 | 0.0015283 | 0.0015283 | 0.0 | 0.06 Comm | 0.05765 | 0.05765 | 0.05765 | 0.0 | 2.20 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.05 Other | | 0.2118 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618072 -3.2313261 -3.2313261 5.2664264 4.0654894 -3.2955213 15.029311 -3.2313261 0 618100 -3.2314182 -3.2314182 -0.15663086 -0.15190311 -0.13513886 -0.18285059 -3.2314182 0 618200 -3.2314237 -3.2314237 -0.090463475 0.083879972 -0.088341332 -0.26692906 -3.2314237 0 618300 -3.2314239 -3.2314239 -0.0013504706 0.01340993 -0.065828726 0.048367385 -3.2314239 0 618400 -3.2314239 -3.2314239 0.034126507 0.07331326 0.04668073 -0.017614468 -3.2314239 0 618500 -3.2314239 -3.2314239 -0.0039206543 -0.0052018408 -0.01641531 0.0098551877 -3.2314239 0 618600 -3.2314239 -3.2314239 0.0012622402 -0.0042777587 0.00088145545 0.0071830239 -3.2314239 0 618700 -3.2314239 -3.2314239 0.0073789469 0.0085255937 -0.0014272447 0.015038492 -3.2314239 0 618800 -3.2314239 -3.2314239 -1.5688743e-05 0.0004043367 5.7529347e-05 -0.00050893227 -3.2314239 0 618862 -3.2314239 -3.2314239 -2.910037e-06 0.00014697935 4.5047789e-05 -0.00020075725 -3.2314239 0 Loop time of 5.84701 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23132610331 -3.23142388367 -3.23142388367 Force two-norm initial, final = 0.0236906 3.75472e-07 Force max component initial, final = 0.0216357 2.88982e-07 Final line search alpha, max atom move = 1 2.88982e-07 Iterations, force evaluations = 790 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2127 | 5.2127 | 5.2127 | 0.0 | 89.15 Neigh | 0.01435 | 0.01435 | 0.01435 | 0.0 | 0.25 Comm | 0.13819 | 0.13819 | 0.13819 | 0.0 | 2.36 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.01 Modify | 0.017969 | 0.017969 | 0.017969 | 0.0 | 0.31 Other | | 0.4635 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 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 : 618862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618862 -3.228828 -3.228828 7.8233473 2.8486057 -2.1878607 22.809297 -3.228828 0 618900 -3.2290355 -3.2290355 -0.92353367 -0.82334418 -0.64621862 -1.3010382 -3.2290355 0 619000 -3.2290431 -3.2290431 0.014742025 0.01096158 0.010721752 0.022542742 -3.2290431 0 619100 -3.2290431 -3.2290431 0.00036490518 0.0027492726 0.00052040108 -0.0021749581 -3.2290431 0 619200 -3.2290431 -3.2290431 -0.00011497906 -0.00010390301 -0.00014200318 -9.9030984e-05 -3.2290431 0 619227 -3.2290431 -3.2290431 -1.0256469e-06 7.9812908e-06 2.6689689e-05 -3.774792e-05 -3.2290431 0 Loop time of 3.95636 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 = -3.22882802182 -3.22904313961 -3.22904313961 Force two-norm initial, final = 0.0344643 8.36628e-08 Force max component initial, final = 0.0328445 5.435e-08 Final line search alpha, max atom move = 0.5 2.7175e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6321 | 3.6321 | 3.6321 | 0.0 | 91.80 Neigh | 0.022423 | 0.022423 | 0.022423 | 0.0 | 0.57 Comm | 0.055501 | 0.055501 | 0.055501 | 0.0 | 1.40 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.02 Other | | 0.2453 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 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 : 619227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619227 -3.2259563 -3.2259563 9.4275185 1.5505839 -1.1949689 27.926941 -3.2259563 0 619300 -3.226257 -3.226257 -0.092733275 0.73436728 -0.5476407 -0.46492641 -3.226257 0 619400 -3.2262634 -3.2262634 0.40466875 0.26279239 0.17164164 0.77957221 -3.2262634 0 619500 -3.2262656 -3.2262656 -0.14205705 -0.59107223 0.062124074 0.10277702 -3.2262656 0 619600 -3.2262677 -3.2262677 -0.044109325 0.40395497 -0.64419895 0.10791601 -3.2262677 0 619700 -3.226268 -3.226268 0.0044920248 -0.0059945288 0.014179416 0.0052911876 -3.226268 0 619800 -3.226268 -3.226268 0.001221784 0.00079214515 0.0012678584 0.0016053485 -3.226268 0 619900 -3.226268 -3.226268 0.00038822568 0.00070759512 0.00011701687 0.00034006505 -3.226268 0 619957 -3.226268 -3.226268 2.546173e-05 5.2103745e-05 1.165884e-07 2.4164856e-05 -3.226268 0 Loop time of 7.88642 on 1 procs for 730 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 = -3.2259562661 -3.22626798425 -3.22626798425 Force two-norm initial, final = 0.0417917 1.18462e-07 Force max component initial, final = 0.0402302 7.51054e-08 Final line search alpha, max atom move = 0.5 3.75527e-08 Iterations, force evaluations = 730 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1974 | 7.1974 | 7.1974 | 0.0 | 91.26 Neigh | 0.0045331 | 0.0045331 | 0.0045331 | 0.0 | 0.06 Comm | 0.13887 | 0.13887 | 0.13887 | 0.0 | 1.76 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 0.02 Other | | 0.5436 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619957 -3.2230599 -3.2230599 9.9902984 0.41211373 -0.46226303 30.021045 -3.2230599 0 620000 -3.223402 -3.223402 -1.5942286 0.75953463 0.1303888 -5.6726091 -3.223402 0 620100 -3.2234126 -3.2234126 0.026794964 -0.023981642 -0.064791439 0.16915797 -3.2234126 0 620200 -3.2234127 -3.2234127 -0.05950204 -0.12626832 -0.10465233 0.052414527 -3.2234127 0 620300 -3.2234127 -3.2234127 -0.0069618263 -0.006145891 -0.007062681 -0.0076769068 -3.2234127 0 620400 -3.2234127 -3.2234127 9.4779855e-05 -1.1541246e-05 0.00025194879 4.3932025e-05 -3.2234127 0 620500 -3.2234127 -3.2234127 0.00019501115 -0.0001015999 0.0006604958 2.6137559e-05 -3.2234127 0 620600 -3.2234127 -3.2234127 0.00013359937 7.433471e-05 0.00032216853 4.2948604e-06 -3.2234127 0 620663 -3.2234127 -3.2234127 8.3360242e-12 -1.5482315e-08 8.5521533e-09 6.9551695e-09 -3.2234127 0 Loop time of 7.60047 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 = -3.22305986262 -3.22341270767 -3.22341270767 Force two-norm initial, final = 0.0448071 2.9182e-09 Force max component initial, final = 0.0432693 6.20119e-10 Final line search alpha, max atom move = 0.5 3.1006e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8254 | 6.8254 | 6.8254 | 0.0 | 89.80 Neigh | 0.020098 | 0.020098 | 0.020098 | 0.0 | 0.26 Comm | 0.13296 | 0.13296 | 0.13296 | 0.0 | 1.75 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.02 Other | | 0.6201 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 620663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620663 -3.220359 -3.220359 9.7493015 -0.40134526 0.010160966 29.639089 -3.220359 0 620700 -3.2206833 -3.2206833 1.9860726 -1.0495664 0.79866879 6.2091155 -3.2206833 0 620800 -3.2206993 -3.2206993 -0.7936332 -0.6145223 -0.55395701 -1.2124203 -3.2206993 0 620900 -3.2206999 -3.2206999 -0.09172234 -0.089243897 -0.12476579 -0.061157332 -3.2206999 0 621000 -3.2207 -3.2207 -0.043269628 -0.056624295 -0.10736172 0.034177133 -3.2207 0 621100 -3.2207 -3.2207 -0.0054168295 -0.01570466 -0.004037932 0.0034921032 -3.2207 0 621200 -3.2207 -3.2207 0.0024944844 -0.0018310559 0.0069925588 0.0023219505 -3.2207 0 621300 -3.2207 -3.2207 0.002057398 -0.0017330451 0.0042322317 0.0036730072 -3.2207 0 621400 -3.2207 -3.2207 0.00011681963 -0.00080920702 0.00089667443 0.00026299149 -3.2207 0 621500 -3.2207 -3.2207 7.9786996e-05 7.2754222e-05 8.0809278e-05 8.5797487e-05 -3.2207 0 621600 -3.2207 -3.2207 4.5878086e-09 1.9011794e-08 -1.5757305e-08 1.0508936e-08 -3.2207 0 621700 -3.2207 -3.2207 -8.4932406e-10 -2.6487714e-10 -1.0398669e-09 -1.2432282e-09 -3.2207 0 621725 -3.2207 -3.2207 1.9135001e-10 2.2323081e-10 1.3524071e-10 2.1557852e-10 -3.2207 0 Loop time of 11.3691 on 1 procs for 1062 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 = -3.22035902897 -3.22069996975 -3.22069996975 Force two-norm initial, final = 0.0442085 7.38498e-13 Force max component initial, final = 0.0427434 3.22155e-13 Final line search alpha, max atom move = 0.5 1.61077e-13 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.121 | 10.121 | 10.121 | 0.0 | 89.02 Neigh | 0.035581 | 0.035581 | 0.035581 | 0.0 | 0.31 Comm | 0.32953 | 0.32953 | 0.32953 | 0.0 | 2.90 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.00 Modify | 0.0023551 | 0.0023551 | 0.0023551 | 0.0 | 0.02 Other | | 0.8799 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621725 -3.2179605 -3.2179605 8.9821649 -0.89837318 0.25954039 27.585327 -3.2179605 0 621800 -3.2182549 -3.2182549 0.011973096 -0.26821436 0.50804133 -0.20390767 -3.2182549 0 621900 -3.2182561 -3.2182561 -0.060552485 0.015636942 -0.17537481 -0.021919583 -3.2182561 0 622000 -3.2182563 -3.2182563 0.087034382 0.046563731 0.14340779 0.071131626 -3.2182563 0 622100 -3.2182563 -3.2182563 0.039549051 0.03686094 0.050542323 0.031243889 -3.2182563 0 622200 -3.2182563 -3.2182563 0.0073316207 0.0031578879 0.011649397 0.0071875777 -3.2182563 0 622300 -3.2182563 -3.2182563 0.0070008577 0.020056056 0.0028647546 -0.0019182381 -3.2182563 0 622400 -3.2182563 -3.2182563 0.0018165993 0.0071073989 -0.001846715 0.00018911395 -3.2182563 0 622493 -3.2182563 -3.2182563 0.00071570908 -7.7102779e-05 0.00019584072 0.0020283893 -3.2182563 0 Loop time of 8.35051 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 = -3.21796046409 -3.21825634042 -3.21825634042 Force two-norm initial, final = 0.041145 3.05196e-06 Force max component initial, final = 0.0398052 2.92688e-06 Final line search alpha, max atom move = 1 2.92688e-06 Iterations, force evaluations = 768 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5566 | 7.5566 | 7.5566 | 0.0 | 90.49 Neigh | 0.0030603 | 0.0030603 | 0.0030603 | 0.0 | 0.04 Comm | 0.1857 | 0.1857 | 0.1857 | 0.0 | 2.22 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0018079 | 0.0018079 | 0.0018079 | 0.0 | 0.02 Other | | 0.6031 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622493 -3.2177791 -3.2177791 1.6064962 0.37460316 -0.53392499 4.9788104 -3.2177791 0 622500 -3.2177863 -3.2177863 -0.11999752 -0.25445685 -0.29363285 0.18809715 -3.2177863 0 622600 -3.2177897 -3.2177897 -0.035275213 0.14802006 -0.32834793 0.074502226 -3.2177897 0 622700 -3.2177898 -3.2177898 0.034924285 0.011591398 0.051195094 0.041986365 -3.2177898 0 622800 -3.2177898 -3.2177898 0.023477065 0.0050873159 0.059665451 0.0056784289 -3.2177898 0 622900 -3.2177898 -3.2177898 -0.0015184537 -0.00024229701 -0.0006728275 -0.0036402366 -3.2177898 0 623000 -3.2177898 -3.2177898 -0.00015902748 -0.00027886911 -0.00025866186 6.0448542e-05 -3.2177898 0 623100 -3.2177898 -3.2177898 2.5367262e-05 8.2588977e-06 -1.3357133e-06 6.9178601e-05 -3.2177898 0 623197 -3.2177898 -3.2177898 -3.0765206e-07 3.2126154e-07 -1.4238054e-07 -1.1018372e-06 -3.2177898 0 Loop time of 7.62317 on 1 procs for 704 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 = -3.21777911614 -3.21778978055 -3.21778978055 Force two-norm initial, final = 0.00747888 5.90061e-09 Force max component initial, final = 0.0071885 1.59085e-09 Final line search alpha, max atom move = 0.5 7.95425e-10 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8166 | 6.8166 | 6.8166 | 0.0 | 89.42 Neigh | 0.017756 | 0.017756 | 0.017756 | 0.0 | 0.23 Comm | 0.20226 | 0.20226 | 0.20226 | 0.0 | 2.65 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0016575 | 0.0016575 | 0.0016575 | 0.0 | 0.02 Other | | 0.5846 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623197 -3.2154362 -3.2154362 7.9885659 -1.046513 0.27108273 24.741128 -3.2154362 0 623200 -3.2154626 -3.2154626 9.3306888 3.905214 2.3512082 21.735644 -3.2154626 0 623300 -3.2156755 -3.2156755 -0.0043191164 0.059465894 -0.009426458 -0.062996785 -3.2156755 0 623400 -3.2156757 -3.2156757 0.0065984996 0.0070925308 0.0016396456 0.011063322 -3.2156757 0 623500 -3.2156757 -3.2156757 6.8156639e-05 -0.00037052436 6.7115821e-05 0.00050787846 -3.2156757 0 623520 -3.2156757 -3.2156757 1.3197142e-05 6.1149159e-05 -0.00022188415 0.00020032641 -3.2156757 0 Loop time of 3.46257 on 1 procs for 323 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 = -3.21543616962 -3.2156757012 -3.2156757012 Force two-norm initial, final = 0.0368994 4.72403e-07 Force max component initial, final = 0.0357258 3.20551e-07 Final line search alpha, max atom move = 1 3.20551e-07 Iterations, force evaluations = 323 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0457 | 3.0457 | 3.0457 | 0.0 | 87.96 Neigh | 0.0030529 | 0.0030529 | 0.0030529 | 0.0 | 0.09 Comm | 0.085341 | 0.085341 | 0.085341 | 0.0 | 2.46 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.02 Other | | 0.3276 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623520 -3.2137264 -3.2137264 6.7961055 -1.1142335 0.31030444 21.192245 -3.2137264 0 623600 -3.2139029 -3.2139029 0.45074008 0.1871741 1.3190777 -0.15403159 -3.2139029 0 623700 -3.2139045 -3.2139045 0.026955805 0.066498407 0.30420252 -0.28983351 -3.2139045 0 623800 -3.2139046 -3.2139046 -0.014950721 0.094519667 -0.024866979 -0.11450485 -3.2139046 0 623900 -3.2139046 -3.2139046 -0.0037811676 0.00051726207 -0.0070179652 -0.0048427997 -3.2139046 0 624000 -3.2139046 -3.2139046 -0.0034376663 -0.0092044897 7.0892678e-05 -0.001179402 -3.2139046 0 624100 -3.2139046 -3.2139046 0.00010883468 0.00036461316 -0.0002568755 0.00021876638 -3.2139046 0 624200 -3.2139046 -3.2139046 4.1221865e-05 1.5719038e-05 7.1121653e-05 3.6824906e-05 -3.2139046 0 624227 -3.2139046 -3.2139046 -1.3602586e-08 -3.3732115e-08 1.4742092e-07 -1.5449656e-07 -3.2139046 0 Loop time of 7.66221 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 = -3.21372644373 -3.21390463834 -3.21390463834 Force two-norm initial, final = 0.0316134 1.00411e-08 Force max component initial, final = 0.0306179 1.70562e-09 Final line search alpha, max atom move = 0.5 8.52809e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8989 | 6.8989 | 6.8989 | 0.0 | 90.04 Neigh | 0.056371 | 0.056371 | 0.056371 | 0.0 | 0.74 Comm | 0.16592 | 0.16592 | 0.16592 | 0.0 | 2.17 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0015755 | 0.0015755 | 0.0015755 | 0.0 | 0.02 Other | | 0.5392 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624227 -3.2123363 -3.2123363 5.6207638 -1.042034 0.30491208 17.599413 -3.2123363 0 624300 -3.2124594 -3.2124594 -0.13712685 -0.12197457 -0.27034428 -0.019061718 -3.2124594 0 624400 -3.2124608 -3.2124608 -0.056081758 -0.079373102 -0.031888857 -0.056983315 -3.2124608 0 624500 -3.212461 -3.212461 -0.015695813 -0.0021715081 -0.028405207 -0.016510726 -3.212461 0 624600 -3.212461 -3.212461 0.0011862405 -0.0019211617 0.00054332675 0.0049365566 -3.212461 0 624700 -3.212461 -3.212461 -0.0021151287 -0.0018985412 -0.0020286029 -0.0024182419 -3.212461 0 624800 -3.212461 -3.212461 1.6797327e-05 2.606064e-05 2.00372e-05 4.29414e-06 -3.212461 0 624900 -3.212461 -3.212461 -7.3873323e-09 -5.0652146e-08 -6.9381873e-08 9.7872022e-08 -3.212461 0 624944 -3.212461 -3.212461 -1.0209708e-08 4.5139965e-09 -9.7858385e-09 -2.5357281e-08 -3.212461 0 Loop time of 7.72792 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21233626542 -3.21246097521 -3.21246097521 Force two-norm initial, final = 0.0262569 4.23692e-11 Force max component initial, final = 0.0254394 3.66537e-11 Final line search alpha, max atom move = 0.5 1.83268e-11 Iterations, force evaluations = 717 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8647 | 6.8647 | 6.8647 | 0.0 | 88.83 Neigh | 0.053342 | 0.053342 | 0.053342 | 0.0 | 0.69 Comm | 0.18259 | 0.18259 | 0.18259 | 0.0 | 2.36 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0015802 | 0.0015802 | 0.0015802 | 0.0 | 0.02 Other | | 0.6255 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624944 -3.2112413 -3.2112413 4.468387 -0.89724474 0.26621229 14.036193 -3.2112413 0 625000 -3.21132 -3.21132 0.072837222 1.4315678 -0.13674515 -1.076311 -3.21132 0 625100 -3.2113223 -3.2113223 -0.010126202 0.0045938524 0.0057790652 -0.040751524 -3.2113223 0 625200 -3.2113223 -3.2113223 -0.027507497 -0.018037888 -0.016197865 -0.048286739 -3.2113223 0 625300 -3.2113223 -3.2113223 -0.0047528681 -0.027697253 -0.0094389732 0.022877622 -3.2113223 0 625400 -3.2113223 -3.2113223 0.00012507879 0.00014307695 0.00083604411 -0.00060388469 -3.2113223 0 625495 -3.2113223 -3.2113223 -2.0544229e-05 -5.1534408e-05 -5.3698656e-06 -4.7284118e-06 -3.2113223 0 Loop time of 5.96292 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21124131285 -3.21132230006 -3.21132230006 Force two-norm initial, final = 0.0209454 8.52721e-08 Force max component initial, final = 0.0202973 7.45489e-08 Final line search alpha, max atom move = 1 7.45489e-08 Iterations, force evaluations = 551 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4404 | 5.4404 | 5.4404 | 0.0 | 91.24 Neigh | 0.0046878 | 0.0046878 | 0.0046878 | 0.0 | 0.08 Comm | 0.17451 | 0.17451 | 0.17451 | 0.0 | 2.93 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.02 Other | | 0.342 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625495 -3.2104184 -3.2104184 3.3752218 -0.71064801 0.21008088 10.626232 -3.2104184 0 625500 -3.2104481 -3.2104481 -4.1493652 -2.0669889 -1.4410307 -8.9400759 -3.2104481 0 625600 -3.2104643 -3.2104643 -0.58035065 -0.64554316 -0.65845614 -0.43705264 -3.2104643 0 625700 -3.2104657 -3.2104657 -0.081354796 -0.023520482 -0.053628511 -0.16691539 -3.2104657 0 625800 -3.2104658 -3.2104658 0.0061532237 0.02321329 0.042464738 -0.047218357 -3.2104658 0 625900 -3.2104658 -3.2104658 -0.011100827 -0.020145619 -0.017670744 0.0045138831 -3.2104658 0 626000 -3.2104658 -3.2104658 -0.0004674528 0.00028261333 -0.00014316282 -0.0015418089 -3.2104658 0 626100 -3.2104658 -3.2104658 -1.2250559e-05 -2.3778442e-05 -1.0131127e-05 -2.842107e-06 -3.2104658 0 626200 -3.2104658 -3.2104658 -7.1232485e-10 -3.1376076e-09 7.9510063e-09 -6.9503732e-09 -3.2104658 0 626202 -3.2104658 -3.2104658 4.3131766e-08 4.1011523e-08 5.3125739e-08 3.5258034e-08 -3.2104658 0 Loop time of 7.60497 on 1 procs for 707 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 = -3.21041843488 -3.21046581347 -3.21046581347 Force two-norm initial, final = 0.0158591 1.36369e-09 Force max component initial, final = 0.0153715 2.75261e-10 Final line search alpha, max atom move = 0.5 1.3763e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7814 | 6.7814 | 6.7814 | 0.0 | 89.17 Neigh | 0.03566 | 0.03566 | 0.03566 | 0.0 | 0.47 Comm | 0.21468 | 0.21468 | 0.21468 | 0.0 | 2.82 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0015664 | 0.0015664 | 0.0015664 | 0.0 | 0.02 Other | | 0.5713 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626202 -3.2098487 -3.2098487 2.3355351 -0.51546596 0.14593396 7.3761374 -3.2098487 0 626300 -3.2098714 -3.2098714 0.28858054 0.41362413 -0.13321896 0.58533644 -3.2098714 0 626400 -3.209872 -3.209872 0.0060026133 0.015834037 -0.029393313 0.031567116 -3.209872 0 626500 -3.209872 -3.209872 -0.010360953 -0.0094307248 -0.014555845 -0.0070962896 -3.209872 0 626600 -3.209872 -3.209872 -0.0074132107 -0.0032848188 -0.0051675137 -0.013787299 -3.209872 0 626700 -3.209872 -3.209872 0.00012151036 0.00010416241 0.00013735098 0.00012301771 -3.209872 0 626731 -3.209872 -3.209872 0.00030681358 0.0003209288 0.00082192924 -0.00022241729 -3.209872 0 Loop time of 5.76194 on 1 procs for 529 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20984871345 -3.20987197785 -3.20987197785 Force two-norm initial, final = 0.0110103 1.32919e-06 Force max component initial, final = 0.0106729 1.18949e-06 Final line search alpha, max atom move = 1 1.18949e-06 Iterations, force evaluations = 529 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2197 | 5.2197 | 5.2197 | 0.0 | 90.59 Neigh | 0.01934 | 0.01934 | 0.01934 | 0.0 | 0.34 Comm | 0.1616 | 0.1616 | 0.1616 | 0.0 | 2.80 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.02 Other | | 0.3598 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626731 -3.2095182 -3.2095182 1.3580636 -0.30038559 0.086073597 4.2885027 -3.2095182 0 626800 -3.2095261 -3.2095261 0.01940349 0.072161157 -0.033187493 0.019236804 -3.2095261 0 626900 -3.2095262 -3.2095262 0.019818636 0.028817694 0.034782666 -0.004144452 -3.2095262 0 627000 -3.2095262 -3.2095262 0.00017032829 0.0004323369 0.00026572295 -0.00018707497 -3.2095262 0 627091 -3.2095262 -3.2095262 1.7199991e-05 3.4828221e-05 2.7674413e-05 -1.090266e-05 -3.2095262 0 Loop time of 3.87162 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 = -3.20951821091 -3.20952621165 -3.20952621165 Force two-norm initial, final = 0.00640089 1.05639e-07 Force max component initial, final = 0.00620639 5.04097e-08 Final line search alpha, max atom move = 0.5 2.52049e-08 Iterations, force evaluations = 360 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5713 | 3.5713 | 3.5713 | 0.0 | 92.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050786 | 0.050786 | 0.050786 | 0.0 | 1.31 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.02 Other | | 0.2486 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627091 -3.2094191 -3.2094191 0.4274563 -0.083480215 0.029907206 1.3359419 -3.2094191 0 627100 -3.2094196 -3.2094196 -0.0040608484 0.12653148 0.030917424 -0.16963145 -3.2094196 0 627200 -3.2094198 -3.2094198 -0.022908029 -0.0054915673 -0.026050601 -0.037181918 -3.2094198 0 627300 -3.2094199 -3.2094199 -0.0066662961 -0.0065680111 -0.01221683 -0.0012140469 -3.2094199 0 627400 -3.2094199 -3.2094199 -0.0019169565 -0.0048042262 -0.014768092 0.013821448 -3.2094199 0 627500 -3.2094199 -3.2094199 -3.3997478e-06 -1.2771335e-05 -6.4654979e-06 9.0375888e-06 -3.2094199 0 627600 -3.2094199 -3.2094199 3.9365179e-08 4.65262e-07 -6.8788078e-08 -2.7837838e-07 -3.2094199 0 627700 -3.2094199 -3.2094199 9.4942723e-10 -8.4842175e-08 4.7947178e-08 3.9743279e-08 -3.2094199 0 627782 -3.2094199 -3.2094199 -3.3925968e-09 5.3407384e-09 -7.0383079e-09 -8.480221e-09 -3.2094199 0 Loop time of 7.52727 on 1 procs for 691 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20941908541 -3.20941985747 -3.20941985747 Force two-norm initial, final = 0.00199135 1.90605e-11 Force max component initial, final = 0.00193361 1.22741e-11 Final line search alpha, max atom move = 1 1.22741e-11 Iterations, force evaluations = 691 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7804 | 6.7804 | 6.7804 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15326 | 0.15326 | 0.15326 | 0.0 | 2.04 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0017204 | 0.0017204 | 0.0017204 | 0.0 | 0.02 Other | | 0.5917 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627782 -3.2095489 -3.2095489 -0.49580482 0.11590983 -0.027216717 -1.5761076 -3.2095489 0 627800 -3.2095498 -3.2095498 -0.044220683 -0.2108326 -0.035562178 0.11373273 -3.2095498 0 627900 -3.20955 -3.20955 -0.05932867 -0.068760727 -0.089297306 -0.019927976 -3.20955 0 628000 -3.20955 -3.20955 -0.011454752 -0.0057946332 -0.014973884 -0.013595737 -3.20955 0 628100 -3.20955 -3.20955 -0.0044470552 -0.0085216109 0.0069900594 -0.011809614 -3.20955 0 628142 -3.20955 -3.20955 1.9918727e-07 -8.1510936e-05 6.2930177e-05 1.917832e-05 -3.20955 0 Loop time of 3.8967 on 1 procs for 360 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 = -3.20954889081 -3.20955001158 -3.20955001158 Force two-norm initial, final = 0.00235293 1.61963e-07 Force max component initial, final = 0.0022813 1.17976e-07 Final line search alpha, max atom move = 0.5 5.89881e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5274 | 3.5274 | 3.5274 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1157 | 0.1157 | 0.1157 | 0.0 | 2.97 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.02 Other | | 0.2526 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 628142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628142 -3.2099111 -3.2099111 -1.4087644 0.29634047 -0.095655742 -4.426978 -3.2099111 0 628200 -3.2099194 -3.2099194 0.09304299 0.098057009 -0.059769633 0.24084159 -3.2099194 0 628300 -3.20992 -3.20992 0.060283725 0.050499846 0.14995287 -0.01960154 -3.20992 0 628400 -3.20992 -3.20992 -0.0063375974 0.0099125855 0.0015133316 -0.030438709 -3.20992 0 628500 -3.20992 -3.20992 -0.0025376845 -0.021060673 0.001471667 0.011975952 -3.20992 0 628600 -3.20992 -3.20992 -1.347041e-05 -0.0002412156 0.0010201982 -0.00081939384 -3.20992 0 628700 -3.20992 -3.20992 3.5301497e-06 1.2828838e-06 -9.647947e-07 1.027236e-05 -3.20992 0 628800 -3.20992 -3.20992 -4.3849404e-08 -8.3214094e-09 -5.9852372e-08 -6.3374431e-08 -3.20992 0 628853 -3.20992 -3.20992 9.7683204e-09 9.2819036e-09 1.4323389e-08 5.6996686e-09 -3.20992 0 Loop time of 7.71638 on 1 procs for 711 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 = -3.20991107535 -3.20992001878 -3.20992001878 Force two-norm initial, final = 0.00660501 3.0039e-11 Force max component initial, final = 0.00640747 2.0729e-11 Final line search alpha, max atom move = 0.5 1.03645e-11 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8851 | 6.8851 | 6.8851 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27175 | 0.27175 | 0.27175 | 0.0 | 3.52 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.018023 | 0.018023 | 0.018023 | 0.0 | 0.23 Other | | 0.5413 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628853 -3.210515 -3.210515 -2.3044624 0.46999857 -0.15310345 -7.2302822 -3.210515 0 628900 -3.2105382 -3.2105382 -0.23131792 -0.52786271 -0.20723589 0.041144824 -3.2105382 0 629000 -3.2105393 -3.2105393 0.078360268 0.17465031 0.12856156 -0.068131061 -3.2105393 0 629100 -3.2105393 -3.2105393 -0.009961885 -0.021712177 -0.028573898 0.02040042 -3.2105393 0 629200 -3.2105393 -3.2105393 0.0049984564 0.0086955306 0.030286112 -0.023986273 -3.2105393 0 629300 -3.2105393 -3.2105393 0.010527028 0.0071579699 0.0036593783 0.020763737 -3.2105393 0 629400 -3.2105393 -3.2105393 2.9501465e-05 -0.00015075369 0.00016134782 7.7910274e-05 -3.2105393 0 629500 -3.2105393 -3.2105393 -2.4852439e-05 -4.1811682e-05 4.6842853e-06 -3.7429922e-05 -3.2105393 0 629600 -3.2105393 -3.2105393 3.3708251e-07 9.3329668e-08 1.0167067e-06 -9.8788869e-08 -3.2105393 0 629648 -3.2105393 -3.2105393 1.5731577e-07 2.0491748e-07 -4.3405562e-08 3.1043538e-07 -3.2105393 0 Loop time of 8.6053 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 = -3.21051504543 -3.21053930672 -3.21053930672 Force two-norm initial, final = 0.0107868 5.47743e-10 Force max component initial, final = 0.0104636 4.49255e-10 Final line search alpha, max atom move = 1 4.49255e-10 Iterations, force evaluations = 795 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8015 | 7.8015 | 7.8015 | 0.0 | 90.66 Neigh | 0.017806 | 0.017806 | 0.017806 | 0.0 | 0.21 Comm | 0.24354 | 0.24354 | 0.24354 | 0.0 | 2.83 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0018277 | 0.0018277 | 0.0018277 | 0.0 | 0.02 Other | | 0.5403 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629648 -3.2113758 -3.2113758 -3.2039576 0.61690701 -0.2112126 -10.017567 -3.2113758 0 629700 -3.2114215 -3.2114215 0.029114375 0.1050415 0.20676137 -0.22445975 -3.2114215 0 629800 -3.2114231 -3.2114231 -0.010093536 -0.024533956 -0.015633688 0.0098870358 -3.2114231 0 629900 -3.2114231 -3.2114231 -0.0047575924 -0.0023201872 -0.011859503 -9.3086965e-05 -3.2114231 0 630000 -3.2114231 -3.2114231 2.6650772e-05 -4.0775651e-05 -3.3643805e-05 0.00015437177 -3.2114231 0 630006 -3.2114231 -3.2114231 7.8023075e-05 5.6814017e-05 0.00012178687 5.5468336e-05 -3.2114231 0 Loop time of 3.89148 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 = -3.21137576866 -3.21142311639 -3.21142311639 Force two-norm initial, final = 0.0149435 4.72148e-07 Force max component initial, final = 0.0144945 1.76171e-07 Final line search alpha, max atom move = 0.5 8.80856e-08 Iterations, force evaluations = 358 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4228 | 3.4228 | 3.4228 | 0.0 | 87.96 Neigh | 0.017844 | 0.017844 | 0.017844 | 0.0 | 0.46 Comm | 0.13226 | 0.13226 | 0.13226 | 0.0 | 3.40 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.02 Other | | 0.3176 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630006 -3.2125126 -3.2125126 -4.1107807 0.73668547 -0.26103404 -12.807994 -3.2125126 0 630100 -3.212591 -3.212591 0.13737635 0.22108541 0.2306485 -0.039604848 -3.212591 0 630200 -3.2125911 -3.2125911 -0.01184119 -0.0033410422 -0.01693496 -0.015247569 -3.2125911 0 630300 -3.2125911 -3.2125911 0.0012317099 0.0047807434 -0.0049790242 0.0038934105 -3.2125911 0 630400 -3.2125911 -3.2125911 0.0007898109 0.00065616186 0.0010533483 0.00065992254 -3.2125911 0 630500 -3.2125911 -3.2125911 4.5688328e-05 4.8839657e-05 5.4208779e-05 3.4016547e-05 -3.2125911 0 630600 -3.2125911 -3.2125911 2.6709399e-07 4.3745285e-07 4.6588671e-07 -1.0205758e-07 -3.2125911 0 630700 -3.2125911 -3.2125911 2.2205963e-08 1.8984251e-08 5.2671149e-08 -5.0375101e-09 -3.2125911 0 630713 -3.2125911 -3.2125911 1.0319125e-08 1.0373241e-08 1.0220225e-08 1.0363909e-08 -3.2125911 0 Loop time of 7.64755 on 1 procs for 707 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 = -3.21251255099 -3.21259110996 -3.21259110996 Force two-norm initial, final = 0.0191032 2.72078e-11 Force max component initial, final = 0.0185269 1.49995e-11 Final line search alpha, max atom move = 0.5 7.49976e-12 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9131 | 6.9131 | 6.9131 | 0.0 | 90.40 Neigh | 0.0031269 | 0.0031269 | 0.0031269 | 0.0 | 0.04 Comm | 0.19835 | 0.19835 | 0.19835 | 0.0 | 2.59 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0015776 | 0.0015776 | 0.0015776 | 0.0 | 0.02 Other | | 0.5311 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630713 -3.2139481 -3.2139481 -5.0192834 0.81606831 -0.28778958 -15.586129 -3.2139481 0 630800 -3.2140625 -3.2140625 0.45811633 0.01670347 -0.089540349 1.4471859 -3.2140625 0 630900 -3.2140657 -3.2140657 0.083774771 0.31535307 0.1192109 -0.18323967 -3.2140657 0 631000 -3.2140659 -3.2140659 0.063784443 -0.025962137 0.13894965 0.078365811 -3.2140659 0 631100 -3.2140661 -3.2140661 0.010641692 0.0047440597 0.020866299 0.0063147168 -3.2140661 0 631200 -3.2140661 -3.2140661 0.0058152775 0.010586427 0.0048142932 0.0020451119 -3.2140661 0 631300 -3.2140661 -3.2140661 0.00021757114 0.00048325582 2.2373405e-05 0.00014708421 -3.2140661 0 631308 -3.2140661 -3.2140661 -4.9498093e-05 4.499918e-05 -0.00016502998 -2.8463482e-05 -3.2140661 0 Loop time of 6.47546 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21394810324 -3.21406607564 -3.21406607564 Force two-norm initial, final = 0.0232427 3.05137e-07 Force max component initial, final = 0.0225377 2.38545e-07 Final line search alpha, max atom move = 1 2.38545e-07 Iterations, force evaluations = 595 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8001 | 5.8001 | 5.8001 | 0.0 | 89.57 Neigh | 0.017898 | 0.017898 | 0.017898 | 0.0 | 0.28 Comm | 0.17683 | 0.17683 | 0.17683 | 0.0 | 2.73 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.02 Other | | 0.479 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631308 -3.215705 -3.215705 -5.9303571 0.82167058 -0.29782711 -18.314915 -3.215705 0 631400 -3.2158692 -3.2158692 -0.45315745 -0.9297895 0.33763087 -0.76731373 -3.2158692 0 631500 -3.2158699 -3.2158699 0.085559585 0.16411609 0.09985125 -0.0072885849 -3.2158699 0 631600 -3.21587 -3.21587 -0.03673086 0.029591467 -0.11242134 -0.027362706 -3.21587 0 631700 -3.21587 -3.21587 -0.011508685 -0.0155179 -0.014688151 -0.0043200046 -3.21587 0 631800 -3.21587 -3.21587 0.00039940358 -0.00048600632 0.0015355257 0.00014869131 -3.21587 0 631830 -3.21587 -3.21587 -0.00035779599 -0.00082477198 0.00024094088 -0.00048955687 -3.21587 0 Loop time of 5.71604 on 1 procs for 522 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 = -3.21570495094 -3.2158699941 -3.2158699941 Force two-norm initial, final = 0.0273063 1.48354e-06 Force max component initial, final = 0.0264724 1.19149e-06 Final line search alpha, max atom move = 1 1.19149e-06 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0855 | 5.0855 | 5.0855 | 0.0 | 88.97 Neigh | 0.020976 | 0.020976 | 0.020976 | 0.0 | 0.37 Comm | 0.18103 | 0.18103 | 0.18103 | 0.0 | 3.17 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.02 Other | | 0.4272 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 631830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631830 -3.2177996 -3.2177996 -6.8118355 0.72943404 -0.26481521 -20.900125 -3.2177996 0 631900 -3.2179995 -3.2179995 0.39564151 -0.046647025 0.54762186 0.6859497 -3.2179995 0 632000 -3.2180143 -3.2180143 0.09449527 -0.22217582 0.4362941 0.069367534 -3.2180143 0 632100 -3.2180167 -3.2180167 0.063049474 0.082018557 -0.12861678 0.23574665 -3.2180167 0 632200 -3.2180172 -3.2180172 -0.0074648367 -0.0043972525 -0.0064668491 -0.011530408 -3.2180172 0 632300 -3.2180172 -3.2180172 -0.017929516 -0.023541771 -0.016248505 -0.013998274 -3.2180172 0 632400 -3.2180172 -3.2180172 -0.0093630297 -0.0037730061 -0.014477711 -0.0098383724 -3.2180172 0 632500 -3.2180172 -3.2180172 -0.00013505792 -0.00023935365 -7.3922631e-05 -9.1897473e-05 -3.2180172 0 632544 -3.2180172 -3.2180172 -1.8212432e-06 -4.2376749e-06 -1.3087061e-06 8.2651373e-08 -3.2180172 0 Loop time of 7.77023 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 = -3.21779962884 -3.21801719987 -3.21801719987 Force two-norm initial, final = 0.0311546 1.06741e-07 Force max component initial, final = 0.0301943 2.35352e-08 Final line search alpha, max atom move = 0.5 1.17676e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9553 | 6.9553 | 6.9553 | 0.0 | 89.51 Neigh | 0.053535 | 0.053535 | 0.053535 | 0.0 | 0.69 Comm | 0.19887 | 0.19887 | 0.19887 | 0.0 | 2.56 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.02 Other | | 0.5607 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 632544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632544 -3.2202315 -3.2202315 -7.6002171 0.50130253 -0.15907128 -23.142883 -3.2202315 0 632600 -3.2204957 -3.2204957 0.84243819 0.73605223 0.00099374862 1.7902686 -3.2204957 0 632700 -3.2205012 -3.2205012 0.19274553 -0.086566312 0.54933044 0.11547246 -3.2205012 0 632800 -3.2205015 -3.2205015 0.037638234 0.08392899 -0.014912287 0.043897999 -3.2205015 0 632900 -3.2205015 -3.2205015 0.0023345986 0.0042684017 0.0051244543 -0.0023890603 -3.2205015 0 633000 -3.2205016 -3.2205016 0.0040418432 0.014084161 0.027583396 -0.029542027 -3.2205016 0 633100 -3.2205016 -3.2205016 0.00035770842 0.00099004517 0.00069955375 -0.00061647366 -3.2205016 0 633200 -3.2205016 -3.2205016 -3.969002e-06 3.4586189e-05 6.0859425e-05 -0.00010735262 -3.2205016 0 633250 -3.2205016 -3.2205016 1.0794978e-07 -1.6929687e-06 1.5396401e-06 4.7717793e-07 -3.2205016 0 Loop time of 7.7066 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22023151262 -3.22050156493 -3.22050156493 Force two-norm initial, final = 0.0344961 5.79067e-08 Force max component initial, final = 0.0334161 1.35089e-08 Final line search alpha, max atom move = 0.5 6.75443e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9989 | 6.9989 | 6.9989 | 0.0 | 90.82 Neigh | 0.003896 | 0.003896 | 0.003896 | 0.0 | 0.05 Comm | 0.14978 | 0.14978 | 0.14978 | 0.0 | 1.94 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0016325 | 0.0016325 | 0.0016325 | 0.0 | 0.02 Other | | 0.5522 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 633250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633250 -3.2229638 -3.2229638 -8.2284089 0.077599328 0.060054522 -24.822881 -3.2229638 0 633300 -3.2232663 -3.2232663 0.015656751 -0.19693195 0.68308533 -0.43918312 -3.2232663 0 633400 -3.2232765 -3.2232765 -0.010954832 0.025801147 0.074032406 -0.13269805 -3.2232765 0 633500 -3.2232766 -3.2232766 -0.0012830982 -0.0005009887 0.0012875859 -0.0046358919 -3.2232766 0 633600 -3.2232766 -3.2232766 -0.0022883791 -0.0005491261 0.0025612879 -0.0088772992 -3.2232766 0 633700 -3.2232766 -3.2232766 -1.7013323e-05 0.00015515433 -0.0010751958 0.00086900148 -3.2232766 0 633755 -3.2232766 -3.2232766 0.00020316829 0.00012347375 0.00025315969 0.00023287142 -3.2232766 0 Loop time of 5.5616 on 1 procs for 505 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 = -3.22296384141 -3.22327656219 -3.22327656219 Force two-norm initial, final = 0.0370036 5.75576e-07 Force max component initial, final = 0.0358206 3.65124e-07 Final line search alpha, max atom move = 1 3.65124e-07 Iterations, force evaluations = 505 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0087 | 5.0087 | 5.0087 | 0.0 | 90.06 Neigh | 0.042859 | 0.042859 | 0.042859 | 0.0 | 0.77 Comm | 0.14826 | 0.14826 | 0.14826 | 0.0 | 2.67 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.017471 | 0.017471 | 0.017471 | 0.0 | 0.31 Other | | 0.344 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 633755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633755 -3.2258977 -3.2258977 -8.5198763 -0.59138306 0.45793628 -25.426182 -3.2258977 0 633800 -3.226203 -3.226203 0.099498937 -0.38282246 1.2254645 -0.54414527 -3.226203 0 633900 -3.2262224 -3.2262224 1.0694701 0.96690898 0.84782484 1.3936764 -3.2262224 0 634000 -3.2262259 -3.2262259 -0.027444255 -0.39546658 0.084559163 0.22857465 -3.2262259 0 634100 -3.226227 -3.226227 -0.12000837 -0.32132807 -0.015952521 -0.02274451 -3.226227 0 634200 -3.2262275 -3.2262275 -0.008299064 -0.009009095 -0.012076619 -0.0038114777 -3.2262275 0 634294 -3.2262275 -3.2262275 -0.00017080222 6.1517952e-06 -3.2190494e-05 -0.00048636797 -3.2262275 0 Loop time of 5.92327 on 1 procs for 539 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22589766162 -3.2262274987 -3.2262274987 Force two-norm initial, final = 0.037936 7.23072e-07 Force max component initial, final = 0.0366688 7.01473e-07 Final line search alpha, max atom move = 1 7.01473e-07 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3294 | 5.3294 | 5.3294 | 0.0 | 89.97 Neigh | 0.0046308 | 0.0046308 | 0.0046308 | 0.0 | 0.08 Comm | 0.19034 | 0.19034 | 0.19034 | 0.0 | 3.21 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0012953 | 0.0012953 | 0.0012953 | 0.0 | 0.02 Other | | 0.3974 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634294 -3.2288405 -3.2288405 -8.2784098 -1.5408042 1.1017815 -24.396207 -3.2288405 0 634300 -3.2290437 -3.2290437 -0.90518803 -2.0199198 -1.26819 0.57254572 -3.2290437 0 634400 -3.2291417 -3.2291417 0.037167458 0.3666125 0.25299138 -0.5081015 -3.2291417 0 634500 -3.2291431 -3.2291431 0.12644782 0.070813678 -0.092596002 0.40112578 -3.2291431 0 634600 -3.2291435 -3.2291435 -0.11247996 -0.11354921 -0.16124656 -0.062644104 -3.2291435 0 634700 -3.2291437 -3.2291437 0.0025616565 0.0078194658 -0.013304209 0.013169713 -3.2291437 0 634800 -3.2291437 -3.2291437 0.00017587589 0.0018287863 -0.003324088 0.0020229293 -3.2291437 0 634900 -3.2291437 -3.2291437 -0.0001183739 0.00062386454 -0.001752202 0.00077321574 -3.2291437 0 635000 -3.2291437 -3.2291437 -2.5321266e-06 -2.576193e-06 -3.5948541e-06 -1.4253328e-06 -3.2291437 0 Loop time of 7.77334 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 = -3.22884053399 -3.22914367894 -3.22914367894 Force two-norm initial, final = 0.0365069 1.35575e-07 Force max component initial, final = 0.0351623 2.34219e-08 Final line search alpha, max atom move = 0.5 1.17109e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9933 | 6.9933 | 6.9933 | 0.0 | 89.97 Neigh | 0.00471 | 0.00471 | 0.00471 | 0.0 | 0.06 Comm | 0.23591 | 0.23591 | 0.23591 | 0.0 | 3.03 Output | 0.016567 | 0.016567 | 0.016567 | 0.0 | 0.21 Modify | 0.0016286 | 0.0016286 | 0.0016286 | 0.0 | 0.02 Other | | 0.5212 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635000 -3.2314914 -3.2314914 -7.2808748 -2.7362412 2.0372751 -21.143658 -3.2314914 0 635100 -3.2317146 -3.2317146 0.15066345 -0.063504631 0.59374987 -0.078254903 -3.2317146 0 635200 -3.2317165 -3.2317165 0.15904065 0.18370492 0.2472371 0.046179921 -3.2317165 0 635300 -3.2317169 -3.2317169 -0.070254632 -0.14055877 0.025061051 -0.09526618 -3.2317169 0 635400 -3.231717 -3.231717 0.059146222 0.14931058 0.0058542979 0.022273791 -3.231717 0 635500 -3.2317171 -3.2317171 -0.00012018763 -0.0040282494 0.0045430802 -0.00087539371 -3.2317171 0 635600 -3.2317171 -3.2317171 0.00049246093 -0.008714571 0.0070146838 0.0031772699 -3.2317171 0 635700 -3.2317171 -3.2317171 0.0014868809 0.0040411672 -0.0019778003 0.0023972757 -3.2317171 0 635748 -3.2317171 -3.2317171 -0.00010417077 -0.00012900477 -6.9915662e-05 -0.00011359189 -3.2317171 0 Loop time of 8.18049 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23149141995 -3.23171707327 -3.23171707327 Force two-norm initial, final = 0.0319505 3.23682e-07 Force max component initial, final = 0.0304578 1.8574e-07 Final line search alpha, max atom move = 1 1.8574e-07 Iterations, force evaluations = 748 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2407 | 7.2407 | 7.2407 | 0.0 | 88.51 Neigh | 0.078504 | 0.078504 | 0.078504 | 0.0 | 0.96 Comm | 0.23724 | 0.23724 | 0.23724 | 0.0 | 2.90 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.017932 | 0.017932 | 0.017932 | 0.0 | 0.22 Other | | 0.6059 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 635748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635748 -3.2334845 -3.2334845 -5.4189013 -4.0348744 3.220775 -15.442605 -3.2334845 0 635800 -3.2335915 -3.2335915 -0.57841652 0.9528388 -1.0396589 -1.6484295 -3.2335915 0 635900 -3.2336006 -3.2336006 0.19211019 0.70816407 -0.29795858 0.16612509 -3.2336006 0 636000 -3.2336024 -3.2336024 0.085441464 0.12972952 0.21061433 -0.084019456 -3.2336024 0 636100 -3.2336026 -3.2336026 -0.051740618 -0.096356953 0.0013478473 -0.06021275 -3.2336026 0 636200 -3.2336027 -3.2336027 0.00017955397 0.035539196 0.021742246 -0.056742781 -3.2336027 0 636300 -3.2336027 -3.2336027 0.0036036195 -8.1771249e-05 0.011139467 -0.00024683729 -3.2336027 0 636400 -3.2336027 -3.2336027 0.00048215818 0.00069745685 0.00015455066 0.00059446703 -3.2336027 0 636500 -3.2336027 -3.2336027 1.6036567e-05 1.4387327e-05 -5.4829025e-05 8.8551399e-05 -3.2336027 0 636600 -3.2336027 -3.2336027 -4.4523445e-05 -3.9692389e-05 -0.00011902529 2.5147342e-05 -3.2336027 0 636700 -3.2336027 -3.2336027 -5.6635473e-06 -1.3418461e-06 -6.6825041e-06 -8.9662915e-06 -3.2336027 0 636800 -3.2336027 -3.2336027 -8.9041721e-07 2.4360064e-06 -1.0788281e-06 -4.0284299e-06 -3.2336027 0 636809 -3.2336027 -3.2336027 7.0427089e-09 2.9898228e-07 1.7672504e-07 -4.5457919e-07 -3.2336027 0 Loop time of 11.5669 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 = -3.23348452714 -3.2336027168 -3.2336027168 Force two-norm initial, final = 0.0242381 1.26606e-09 Force max component initial, final = 0.0222355 6.54598e-10 Final line search alpha, max atom move = 0.5 3.27299e-10 Iterations, force evaluations = 1061 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.59 | 10.59 | 10.59 | 0.0 | 91.56 Neigh | 0.037207 | 0.037207 | 0.037207 | 0.0 | 0.32 Comm | 0.2848 | 0.2848 | 0.2848 | 0.0 | 2.46 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.018593 | 0.018593 | 0.018593 | 0.0 | 0.16 Other | | 0.6355 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 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 : 636809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636809 -3.234518 -3.234518 -2.8168862 -5.1412066 4.476983 -7.786435 -3.234518 0 636900 -3.2345476 -3.2345476 -0.15476726 0.060715745 0.038408983 -0.56342651 -3.2345476 0 637000 -3.2345481 -3.2345481 -0.049132058 0.032220632 -0.017474828 -0.16214198 -3.2345481 0 637100 -3.2345482 -3.2345482 -0.026797259 0.031452179 -0.02331955 -0.088524405 -3.2345482 0 637200 -3.2345482 -3.2345482 0.00021602825 -0.001408579 0.00060444364 0.0014522202 -3.2345482 0 637300 -3.2345482 -3.2345482 0.00019503292 0.00032792083 0.00018320733 7.3970607e-05 -3.2345482 0 637400 -3.2345482 -3.2345482 -7.612479e-06 -7.7380014e-06 -1.008726e-05 -5.0121759e-06 -3.2345482 0 637424 -3.2345482 -3.2345482 -3.3643761e-07 -2.7040761e-07 -3.567763e-07 -3.8212893e-07 -3.2345482 0 Loop time of 6.72409 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23451803624 -3.23454820474 -3.23454820474 Force two-norm initial, final = 0.0152233 1.06822e-09 Force max component initial, final = 0.0112081 5.50076e-10 Final line search alpha, max atom move = 1 5.50076e-10 Iterations, force evaluations = 615 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0689 | 6.0689 | 6.0689 | 0.0 | 90.26 Neigh | 0.039676 | 0.039676 | 0.039676 | 0.0 | 0.59 Comm | 0.17731 | 0.17731 | 0.17731 | 0.0 | 2.64 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.02 Other | | 0.4366 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637424 -3.2345169 -3.2345169 -0.0039983246 -5.8028603 5.4895201 0.30134525 -3.2345169 0 637500 -3.2345187 -3.2345187 -0.0051112581 -0.00468278 -0.001924772 -0.0087262222 -3.2345187 0 637600 -3.2345187 -3.2345187 -0.00014318178 -0.0003278493 -0.00011231886 1.0622819e-05 -3.2345187 0 637623 -3.2345187 -3.2345187 4.8034492e-06 -1.8902511e-05 9.2948571e-06 2.4018002e-05 -3.2345187 0 Loop time of 2.16042 on 1 procs for 199 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23451687661 -3.23451865965 -3.23451865965 Force two-norm initial, final = 0.0115054 5.1942e-08 Force max component initial, final = 0.00835161 3.4567e-08 Final line search alpha, max atom move = 1 3.4567e-08 Iterations, force evaluations = 199 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9741 | 1.9741 | 1.9741 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042431 | 0.042431 | 0.042431 | 0.0 | 1.96 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.02 Other | | 0.1433 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637623 -3.2336807 -3.2336807 2.4413433 -5.8597006 6.0033734 7.180357 -3.2336807 0 637700 -3.2337053 -3.2337053 -0.00020162617 -0.062270529 -0.013198594 0.074864245 -3.2337053 0 637800 -3.2337056 -3.2337056 -0.0029787485 0.062990201 -0.018524286 -0.05340216 -3.2337056 0 637900 -3.2337056 -3.2337056 -0.0063718246 -0.020943774 -0.0026637235 0.0044920235 -3.2337056 0 638000 -3.2337056 -3.2337056 -0.0014124398 -0.0023688122 -0.0025336477 0.00066514049 -3.2337056 0 638100 -3.2337056 -3.2337056 0.00015869709 0.00016885252 0.00016259829 0.00014464047 -3.2337056 0 638200 -3.2337056 -3.2337056 -5.2446506e-06 -3.251223e-06 -3.6426627e-06 -8.8400661e-06 -3.2337056 0 638282 -3.2337056 -3.2337056 -3.2106557e-07 -4.990373e-06 -4.1815987e-06 8.208775e-06 -3.2337056 0 Loop time of 7.15101 on 1 procs for 659 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23368072281 -3.23370556752 -3.23370556752 Force two-norm initial, final = 0.0161534 1.52123e-08 Force max component initial, final = 0.0103341 1.18137e-08 Final line search alpha, max atom move = 1 1.18137e-08 Iterations, force evaluations = 659 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.522 | 6.522 | 6.522 | 0.0 | 91.20 Neigh | 0.001533 | 0.001533 | 0.001533 | 0.0 | 0.02 Comm | 0.1673 | 0.1673 | 0.1673 | 0.0 | 2.34 Output | 0.016498 | 0.016498 | 0.016498 | 0.0 | 0.23 Modify | 0.0014706 | 0.0014706 | 0.0014706 | 0.0 | 0.02 Other | | 0.4422 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638282 -3.2323556 -3.2323556 4.0105282 -5.455323 5.9211023 11.565805 -3.2323556 0 638300 -3.2324091 -3.2324091 -0.067664955 0.094192351 -0.50279104 0.20560382 -3.2324091 0 638400 -3.2324151 -3.2324151 0.62392787 0.64962751 0.76952461 0.4526315 -3.2324151 0 638500 -3.2324155 -3.2324155 0.077609639 0.090966982 0.13478669 0.0070752426 -3.2324155 0 638600 -3.2324156 -3.2324156 0.024051042 0.0431051 0.033432427 -0.0043844022 -3.2324156 0 638700 -3.2324156 -3.2324156 0.00077662859 -0.0018013898 0.0023897298 0.0017415458 -3.2324156 0 638800 -3.2324156 -3.2324156 0.00052557395 0.00087330959 4.4117362e-05 0.00065929491 -3.2324156 0 638900 -3.2324156 -3.2324156 1.5559567e-06 2.3054411e-06 1.8908354e-06 4.7159354e-07 -3.2324156 0 638988 -3.2324156 -3.2324156 -5.3515416e-10 -1.1571234e-09 -3.5996532e-10 -8.8373777e-11 -3.2324156 0 Loop time of 7.76191 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 = -3.23235561786 -3.23241559221 -3.23241559221 Force two-norm initial, final = 0.0208118 1.90253e-11 Force max component initial, final = 0.0166478 3.6864e-12 Final line search alpha, max atom move = 0.5 1.8432e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1717 | 7.1717 | 7.1717 | 0.0 | 92.40 Neigh | 0.0031002 | 0.0031002 | 0.0031002 | 0.0 | 0.04 Comm | 0.13381 | 0.13381 | 0.13381 | 0.0 | 1.72 Output | 0.032832 | 0.032832 | 0.032832 | 0.0 | 0.42 Modify | 0.0017231 | 0.0017231 | 0.0017231 | 0.0 | 0.02 Other | | 0.4188 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 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 : 638988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638988 -3.2308679 -3.2308679 4.7121911 -4.7095926 5.4003687 13.445797 -3.2308679 0 639000 -3.2309316 -3.2309316 0.83513424 1.0585003 0.74591719 0.70098525 -3.2309316 0 639100 -3.2309465 -3.2309465 0.080360391 0.090359993 -0.084349015 0.23507019 -3.2309465 0 639200 -3.2309465 -3.2309465 -0.064605205 -0.085632423 -0.025949384 -0.082233809 -3.2309465 0 639300 -3.2309466 -3.2309466 0.040245353 0.057099969 0.042048649 0.02158744 -3.2309466 0 639400 -3.2309466 -3.2309466 -0.00025393586 -0.00057568913 0.00012765831 -0.00031377676 -3.2309466 0 639457 -3.2309466 -3.2309466 2.8221433e-08 3.4876348e-07 -1.3131118e-07 -1.32788e-07 -3.2309466 0 Loop time of 5.16651 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23086788004 -3.23094655999 -3.23094655999 Force two-norm initial, final = 0.0225827 1.26741e-08 Force max component initial, final = 0.0193579 2.47501e-09 Final line search alpha, max atom move = 0.5 1.2375e-09 Iterations, force evaluations = 469 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.647 | 4.647 | 4.647 | 0.0 | 89.94 Neigh | 0.037336 | 0.037336 | 0.037336 | 0.0 | 0.72 Comm | 0.073041 | 0.073041 | 0.073041 | 0.0 | 1.41 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.017428 | 0.017428 | 0.017428 | 0.0 | 0.34 Other | | 0.3915 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 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 : 639457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639457 -3.2294473 -3.2294473 4.6464419 -3.8479937 4.5872648 13.200055 -3.2294473 0 639500 -3.2295197 -3.2295197 0.68273268 1.0989357 0.30936946 0.6398929 -3.2295197 0 639600 -3.2295224 -3.2295224 -0.038587735 -0.1265957 -0.030213092 0.04104559 -3.2295224 0 639700 -3.2295225 -3.2295225 0.055229922 0.046989633 0.12375017 -0.005050042 -3.2295225 0 639800 -3.2295225 -3.2295225 -0.0019555114 -0.00062531146 -0.0044526738 -0.00078854883 -3.2295225 0 639900 -3.2295225 -3.2295225 -0.00045171364 -0.0004898747 -0.00040237707 -0.00046288915 -3.2295225 0 640000 -3.2295225 -3.2295225 0.00053494304 0.00049441789 0.000328358 0.00078205322 -3.2295225 0 640100 -3.2295225 -3.2295225 -1.5230426e-05 -9.6468944e-06 -2.0657149e-06 -3.3978669e-05 -3.2295225 0 640163 -3.2295225 -3.2295225 -3.3680667e-10 6.7319349e-10 -1.0339623e-09 -6.496512e-10 -3.2295225 0 Loop time of 7.78716 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2294472608 -3.22952247379 -3.22952247379 Force two-norm initial, final = 0.0215204 1.60887e-10 Force max component initial, final = 0.0190088 3.35214e-11 Final line search alpha, max atom move = 0.5 1.67607e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1488 | 7.1488 | 7.1488 | 0.0 | 91.80 Neigh | 0.02111 | 0.02111 | 0.02111 | 0.0 | 0.27 Comm | 0.13839 | 0.13839 | 0.13839 | 0.0 | 1.78 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0016558 | 0.0016558 | 0.0016558 | 0.0 | 0.02 Other | | 0.4769 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 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 : 640163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640163 -3.2282294 -3.2282294 4.0837649 -2.9621602 3.6509307 11.562524 -3.2282294 0 640200 -3.2282852 -3.2282852 -0.36531334 -0.3792248 -0.57381295 -0.14290226 -3.2282852 0 640300 -3.2282871 -3.2282871 0.020322921 0.010567732 0.024664002 0.025737031 -3.2282871 0 640400 -3.2282871 -3.2282871 -0.0287771 -0.028159441 -0.032846374 -0.025325484 -3.2282871 0 640500 -3.2282871 -3.2282871 0.00021403267 0.0010110776 0.00017464657 -0.00054362615 -3.2282871 0 640600 -3.2282871 -3.2282871 -8.235857e-05 -7.9092751e-05 -4.5839905e-05 -0.00012214305 -3.2282871 0 640700 -3.2282871 -3.2282871 2.0042192e-05 3.1130199e-05 2.4051176e-05 4.9452015e-06 -3.2282871 0 640711 -3.2282871 -3.2282871 4.6380431e-06 6.2911521e-06 1.252814e-05 -4.9051622e-06 -3.2282871 0 Loop time of 5.92632 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22822940706 -3.22828708989 -3.22828708989 Force two-norm initial, final = 0.0185472 2.4466e-08 Force max component initial, final = 0.0166548 1.8049e-08 Final line search alpha, max atom move = 1 1.8049e-08 Iterations, force evaluations = 548 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4475 | 5.4475 | 5.4475 | 0.0 | 91.92 Neigh | 0.0031209 | 0.0031209 | 0.0031209 | 0.0 | 0.05 Comm | 0.1008 | 0.1008 | 0.1008 | 0.0 | 1.70 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.02 Other | | 0.3735 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640711 -3.2272867 -3.2272867 3.2121043 -2.12176 2.6866116 9.0714614 -3.2272867 0 640800 -3.2273225 -3.2273225 -0.0097517626 0.016146819 -0.015859454 -0.029542653 -3.2273225 0 640900 -3.2273225 -3.2273225 0.0025315693 0.0052936018 0.005399423 -0.0030983171 -3.2273225 0 641000 -3.2273225 -3.2273225 0.0014679666 0.00092425308 0.0037843605 -0.00030471387 -3.2273225 0 641065 -3.2273225 -3.2273225 -1.4021015e-05 0.00014406429 -5.902727e-05 -0.00012710006 -3.2273225 0 Loop time of 3.8644 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 = -3.22728674355 -3.22732247511 -3.22732247511 Force two-norm initial, final = 0.0144139 3.57033e-07 Force max component initial, final = 0.0130696 2.07608e-07 Final line search alpha, max atom move = 0.5 1.03804e-07 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4443 | 3.4443 | 3.4443 | 0.0 | 89.13 Neigh | 0.035808 | 0.035808 | 0.035808 | 0.0 | 0.93 Comm | 0.070774 | 0.070774 | 0.070774 | 0.0 | 1.83 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.00 Modify | 0.033344 | 0.033344 | 0.033344 | 0.0 | 0.86 Other | | 0.2801 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641065 -3.2266546 -3.2266546 2.1706544 -1.3488452 1.7419855 6.1188229 -3.2266546 0 641100 -3.2266704 -3.2266704 0.093222445 0.84757445 0.12899739 -0.6969045 -3.2266704 0 641200 -3.2266711 -3.2266711 0.014804398 0.016626059 0.0058088368 0.021978297 -3.2266711 0 641300 -3.2266711 -3.2266711 8.0866135e-05 0.00022365815 0.00014370293 -0.00012476267 -3.2266711 0 641400 -3.2266711 -3.2266711 -7.0667537e-06 1.0066094e-05 -8.8744467e-06 -2.2391908e-05 -3.2266711 0 641425 -3.2266711 -3.2266711 -1.3854164e-07 -6.4713152e-06 -6.1944887e-06 1.2250179e-05 -3.2266711 0 Loop time of 3.90024 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 = -3.22665463846 -3.22667110083 -3.22667110083 Force two-norm initial, final = 0.00967091 2.25736e-08 Force max component initial, final = 0.00881727 1.76524e-08 Final line search alpha, max atom move = 0.5 8.82618e-09 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5992 | 3.5992 | 3.5992 | 0.0 | 92.28 Neigh | 0.0015368 | 0.0015368 | 0.0015368 | 0.0 | 0.04 Comm | 0.083135 | 0.083135 | 0.083135 | 0.0 | 2.13 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.02 Other | | 0.2155 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641425 -3.2263487 -3.2263487 1.0610309 -0.62976127 0.83286653 2.9799874 -3.2263487 0 641500 -3.2263526 -3.2263526 0.023296583 0.056755231 0.054422935 -0.041288419 -3.2263526 0 641600 -3.2263526 -3.2263526 0.0010639983 0.0017729102 0.0041539422 -0.0027348575 -3.2263526 0 641700 -3.2263526 -3.2263526 0.00012670236 0.00043035383 0.00077384308 -0.00082408983 -3.2263526 0 641800 -3.2263526 -3.2263526 -1.2926997e-05 -1.7321537e-05 -2.1110919e-05 -3.4853562e-07 -3.2263526 0 641900 -3.2263526 -3.2263526 -3.2856566e-06 1.2562329e-07 -4.0011665e-06 -5.9814266e-06 -3.2263526 0 641919 -3.2263526 -3.2263526 -8.1349107e-07 -4.6719796e-07 -9.7557447e-07 -9.9770078e-07 -3.2263526 0 Loop time of 5.34381 on 1 procs for 494 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22634866478 -3.2263526326 -3.2263526326 Force two-norm initial, final = 0.00469676 2.56129e-09 Force max component initial, final = 0.00429473 1.43787e-09 Final line search alpha, max atom move = 1 1.43787e-09 Iterations, force evaluations = 494 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7648 | 4.7648 | 4.7648 | 0.0 | 89.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15901 | 0.15901 | 0.15901 | 0.0 | 2.98 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.02 Other | | 0.4188 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641919 -3.226374 -3.226374 -0.065921894 0.0470084 -0.043084527 -0.20168956 -3.226374 0 642000 -3.226374 -3.226374 -0.013494971 -0.015954542 -0.017566995 -0.0069633765 -3.226374 0 642100 -3.226374 -3.226374 -0.00082465112 -0.00029992465 -2.8441461e-05 -0.0021455872 -3.226374 0 642200 -3.226374 -3.226374 0.00057938254 0.0014491359 0.001611373 -0.0013223613 -3.226374 0 642300 -3.226374 -3.226374 4.6654348e-05 2.3800612e-05 9.2188402e-05 2.397403e-05 -3.226374 0 642400 -3.226374 -3.226374 3.6358783e-07 8.3490685e-07 -3.6710449e-07 6.2296111e-07 -3.226374 0 642500 -3.226374 -3.226374 -5.1284597e-08 -5.7522881e-08 -5.4291401e-08 -4.2039508e-08 -3.226374 0 642543 -3.226374 -3.226374 -4.7222332e-09 -1.8863603e-08 6.938523e-11 4.6275183e-09 -3.226374 0 Loop time of 6.76761 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.22637403025 -3.22637404629 -3.22637404629 Force two-norm initial, final = 0.000312873 3.30265e-11 Force max component initial, final = 0.000290692 2.71877e-11 Final line search alpha, max atom move = 0.5 1.35938e-11 Iterations, force evaluations = 624 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1777 | 6.1777 | 6.1777 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1008 | 0.1008 | 0.1008 | 0.0 | 1.49 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.017714 | 0.017714 | 0.017714 | 0.0 | 0.26 Other | | 0.4711 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642543 -3.22673 -3.22673 -1.1577368 0.70409488 -0.89263382 -3.2846716 -3.22673 0 642600 -3.2267349 -3.2267349 0.0033809155 -0.16133761 -0.042685963 0.21416632 -3.2267349 0 642700 -3.226735 -3.226735 -0.0045093053 -0.0048856427 -0.0062988532 -0.0023434199 -3.226735 0 642800 -3.226735 -3.226735 -0.010531568 -0.0076344565 -0.0023043864 -0.02165586 -3.226735 0 642894 -3.226735 -3.226735 9.7711621e-05 0.00015487736 0.00018793956 -4.9682056e-05 -3.226735 0 Loop time of 3.79564 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 = -3.22673004805 -3.22673497594 -3.22673497594 Force two-norm initial, final = 0.00516829 4.25216e-07 Force max component initial, final = 0.00473412 2.70856e-07 Final line search alpha, max atom move = 1 2.70856e-07 Iterations, force evaluations = 351 699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4241 | 3.4241 | 3.4241 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13152 | 0.13152 | 0.13152 | 0.0 | 3.47 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.02 Other | | 0.2391 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642894 -3.2274094 -3.2274094 -2.2060423 1.3536449 -1.7359819 -6.2357899 -3.2274094 0 642900 -3.2274216 -3.2274216 -0.60597736 -0.88794805 -0.54373615 -0.38624789 -3.2274216 0 643000 -3.2274273 -3.2274273 -0.02222508 -0.064965641 -0.0017754363 6.5838078e-05 -3.2274273 0 643100 -3.2274273 -3.2274273 0.033157277 0.040573138 0.0067395831 0.05215911 -3.2274273 0 643200 -3.2274273 -3.2274273 0.00088024824 -0.00078676976 0.0043018851 -0.0008743706 -3.2274273 0 643300 -3.2274273 -3.2274273 0.0010881306 0.00042552654 0.00071910098 0.0021197642 -3.2274273 0 643400 -3.2274273 -3.2274273 -0.00022492736 -0.00030941425 3.5671968e-05 -0.00040103979 -3.2274273 0 643500 -3.2274273 -3.2274273 0.0003955662 0.00063729108 7.8382242e-06 0.00054156929 -3.2274273 0 643599 -3.2274273 -3.2274273 3.5484574e-05 -3.2791041e-05 6.5746052e-05 7.3498711e-05 -3.2274273 0 Loop time of 7.65333 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 = -3.22740940039 -3.22742733765 -3.22742733765 Force two-norm initial, final = 0.00983013 1.59964e-07 Force max component initial, final = 0.00898687 1.05926e-07 Final line search alpha, max atom move = 0.5 5.29631e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8341 | 6.8341 | 6.8341 | 0.0 | 89.30 Neigh | 0.00155 | 0.00155 | 0.00155 | 0.0 | 0.02 Comm | 0.26759 | 0.26759 | 0.26759 | 0.0 | 3.50 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.0016265 | 0.0016265 | 0.0016265 | 0.0 | 0.02 Other | | 0.5482 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643599 -3.2283928 -3.2283928 -3.1253796 2.0441148 -2.5716106 -8.8486431 -3.2283928 0 643600 -3.2283945 -3.2283945 1.4909846 2.8838859 1.2387744 0.35029347 -3.2283945 0 643700 -3.2284284 -3.2284284 0.061137233 0.17989917 0.54894902 -0.5454365 -3.2284284 0 643800 -3.2284295 -3.2284295 -0.016277109 0.11703221 -0.003215784 -0.16264775 -3.2284295 0 643900 -3.2284295 -3.2284295 -0.0057637304 0.020934556 -0.0095516531 -0.028674095 -3.2284295 0 644000 -3.2284295 -3.2284295 0.040041821 0.036552432 0.018371787 0.065201242 -3.2284295 0 644100 -3.2284296 -3.2284296 -0.00039406579 0.0006956671 -0.0010395387 -0.00083832577 -3.2284296 0 644200 -3.2284296 -3.2284296 5.2836855e-05 -7.6653038e-05 0.00012460523 0.00011055838 -3.2284296 0 644228 -3.2284296 -3.2284296 -8.0724604e-06 -3.4579208e-05 -0.00014263787 0.00015299969 -3.2284296 0 Loop time of 6.89344 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22839281881 -3.22842955126 -3.22842955126 Force two-norm initial, final = 0.0140281 3.10061e-07 Force max component initial, final = 0.0127507 2.20475e-07 Final line search alpha, max atom move = 1 2.20475e-07 Iterations, force evaluations = 629 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3178 | 6.3178 | 6.3178 | 0.0 | 91.65 Neigh | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.02 Comm | 0.1141 | 0.1141 | 0.1141 | 0.0 | 1.66 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0015905 | 0.0015905 | 0.0015905 | 0.0 | 0.02 Other | | 0.4581 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24966 ave 24966 max 24966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24966 Ave neighs/atom = 215.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644228 -3.2296389 -3.2296389 -3.8678046 2.75619 -3.4016093 -10.957995 -3.2296389 0 644300 -3.2296927 -3.2296927 0.27440784 -0.16318236 0.43058287 0.55582302 -3.2296927 0 644400 -3.2296957 -3.2296957 0.15396671 0.44632029 0.031651934 -0.016072103 -3.2296957 0 644500 -3.229696 -3.229696 -0.020095505 0.048426407 -0.04917173 -0.059541192 -3.229696 0 644600 -3.229696 -3.229696 -0.0062716556 -0.018880619 0.046548475 -0.046482823 -3.229696 0 644700 -3.229696 -3.229696 -0.0072373675 -0.0045310215 -0.0068260949 -0.010354986 -3.229696 0 644800 -3.229696 -3.229696 -5.6995408e-05 -0.00010467832 -0.00011263626 4.6328351e-05 -3.229696 0 644900 -3.229696 -3.229696 6.8590818e-06 1.930202e-05 -4.8173855e-05 4.944908e-05 -3.229696 0 644934 -3.229696 -3.229696 -1.0945235e-08 -2.4475103e-06 2.3427916e-06 7.188293e-08 -3.229696 0 Loop time of 7.74119 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22963885368 -3.22969603497 -3.22969603497 Force two-norm initial, final = 0.0175306 1.61608e-08 Force max component initial, final = 0.0157873 3.52503e-09 Final line search alpha, max atom move = 0.5 1.76251e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9871 | 6.9871 | 6.9871 | 0.0 | 90.26 Neigh | 0.019429 | 0.019429 | 0.019429 | 0.0 | 0.25 Comm | 0.20334 | 0.20334 | 0.20334 | 0.0 | 2.63 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.018012 | 0.018012 | 0.018012 | 0.0 | 0.23 Other | | 0.513 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644934 -3.2310664 -3.2310664 -4.3004221 3.5286369 -4.1968968 -12.233006 -3.2310664 0 645000 -3.2311333 -3.2311333 -0.44428371 -0.054503663 0.026765468 -1.3051129 -3.2311333 0 645100 -3.2311378 -3.2311378 -0.044108902 0.25177658 -0.44225356 0.058150271 -3.2311378 0 645200 -3.2311386 -3.2311386 -0.063870231 -0.13664439 -0.098738636 0.043772335 -3.2311386 0 645300 -3.2311387 -3.2311387 0.035734651 0.024332656 0.041059228 0.041812069 -3.2311387 0 645400 -3.2311387 -3.2311387 -0.0064897109 0.0043643596 0.0026210901 -0.026454582 -3.2311387 0 645500 -3.2311387 -3.2311387 0.00031861676 0.00036295545 -0.00082821137 0.0014211062 -3.2311387 0 645562 -3.2311387 -3.2311387 -5.8907739e-05 -1.0109019e-05 -3.0303782e-05 -0.00013631042 -3.2311387 0 Loop time of 6.87792 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23106643824 -3.23113870125 -3.23113870125 Force two-norm initial, final = 0.0198998 2.61337e-07 Force max component initial, final = 0.0176201 1.96348e-07 Final line search alpha, max atom move = 1 1.96348e-07 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2392 | 6.2392 | 6.2392 | 0.0 | 90.71 Neigh | 0.0061982 | 0.0061982 | 0.0061982 | 0.0 | 0.09 Comm | 0.16287 | 0.16287 | 0.16287 | 0.0 | 2.37 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.02 Other | | 0.4679 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 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 : 645562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645562 -3.2325317 -3.2325317 -4.2908936 4.2949204 -4.914213 -12.253388 -3.2325317 0 645600 -3.232598 -3.232598 0.83546644 0.73843697 0.61614169 1.1518207 -3.232598 0 645700 -3.2326035 -3.2326035 -0.07134968 0.15064936 0.23680116 -0.60149956 -3.2326035 0 645800 -3.2326047 -3.2326047 -0.03534582 -0.25448601 -0.062763157 0.2112117 -3.2326047 0 645900 -3.232605 -3.232605 0.048172472 0.080735436 -0.041044499 0.10482648 -3.232605 0 646000 -3.2326051 -3.2326051 -0.019824609 0.005015981 -0.02044545 -0.044044359 -3.2326051 0 646100 -3.2326051 -3.2326051 3.8392854e-05 -5.3653549e-05 1.5576639e-05 0.00015325547 -3.2326051 0 646200 -3.2326051 -3.2326051 -3.4534644e-07 4.7977782e-07 -1.7323006e-08 -1.4984942e-06 -3.2326051 0 646268 -3.2326051 -3.2326051 3.3800169e-08 3.7037767e-08 2.8842286e-08 3.5520453e-08 -3.2326051 0 Loop time of 7.70155 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.232531749 -3.2326050787 -3.2326050787 Force two-norm initial, final = 0.0205735 2.1842e-10 Force max component initial, final = 0.017645 5.54703e-11 Final line search alpha, max atom move = 0.5 2.77351e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0769 | 7.0769 | 7.0769 | 0.0 | 91.89 Neigh | 0.0061731 | 0.0061731 | 0.0061731 | 0.0 | 0.08 Comm | 0.13384 | 0.13384 | 0.13384 | 0.0 | 1.74 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.017888 | 0.017888 | 0.017888 | 0.0 | 0.23 Other | | 0.4664 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646268 -3.2338072 -3.2338072 -3.6035173 5.0468237 -5.4404789 -10.416897 -3.2338072 0 646300 -3.2338545 -3.2338545 -0.21313144 0.48178882 -0.75729435 -0.3638888 -3.2338545 0 646400 -3.2338598 -3.2338598 -0.41596765 -0.14913147 -0.51384675 -0.58492473 -3.2338598 0 646500 -3.2338608 -3.2338608 0.11738755 0.22200897 0.12365182 0.0065018467 -3.2338608 0 646600 -3.2338609 -3.2338609 -0.028494477 -0.010636591 -0.01906147 -0.05578537 -3.2338609 0 646700 -3.2338609 -3.2338609 -0.0031791923 -0.0067327191 -0.0070838892 0.0042790314 -3.2338609 0 646800 -3.2338609 -3.2338609 -0.0012163009 -0.0042396828 -0.00076087468 0.0013516549 -3.2338609 0 646900 -3.2338609 -3.2338609 -0.0002503477 -0.00049822969 -0.0013407783 0.0010879649 -3.2338609 0 647000 -3.2338609 -3.2338609 6.2443238e-05 -0.0002067209 -0.0001805429 0.00057459351 -3.2338609 0 647071 -3.2338609 -3.2338609 2.6619933e-05 -7.6633391e-05 -7.1069388e-05 0.00022756258 -3.2338609 0 Loop time of 8.63733 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23380716592 -3.23386092027 -3.23386092027 Force two-norm initial, final = 0.0188782 4.87021e-07 Force max component initial, final = 0.0149967 3.27633e-07 Final line search alpha, max atom move = 0.5 1.63817e-07 Iterations, force evaluations = 803 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.874 | 7.874 | 7.874 | 0.0 | 91.16 Neigh | 0.020943 | 0.020943 | 0.020943 | 0.0 | 0.24 Comm | 0.13813 | 0.13813 | 0.13813 | 0.0 | 1.60 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.001801 | 0.001801 | 0.001801 | 0.0 | 0.02 Other | | 0.6021 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647071 -3.2345818 -3.2345818 -2.0897991 5.5881303 -5.6609259 -6.1966018 -3.2345818 0 647100 -3.2346001 -3.2346001 -0.18512649 0.054723368 -0.52852733 -0.081575494 -3.2346001 0 647200 -3.2346018 -3.2346018 0.11310271 0.19453863 0.039463587 0.10530592 -3.2346018 0 647300 -3.2346019 -3.2346019 -0.011127473 -0.00073384264 -0.029742128 -0.002906449 -3.2346019 0 647400 -3.2346019 -3.2346019 0.0010016928 0.0138567 -0.011410141 0.00055851924 -3.2346019 0 647500 -3.2346019 -3.2346019 -0.0046558441 -0.0035608707 -0.0090587474 -0.0013479141 -3.2346019 0 647600 -3.2346019 -3.2346019 0.0025341543 0.0048405945 0.0054195218 -0.0026576535 -3.2346019 0 647700 -3.2346019 -3.2346019 -0.00019995212 -0.0012639946 0.00012946716 0.00053467106 -3.2346019 0 647777 -3.2346019 -3.2346019 -2.6633389e-06 -4.9666638e-06 2.5936055e-07 -3.2827135e-06 -3.2346019 0 Loop time of 7.59099 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 = -3.23458180057 -3.23460193854 -3.23460193854 Force two-norm initial, final = 0.0147265 2.52811e-07 Force max component initial, final = 0.0089192 5.43553e-08 Final line search alpha, max atom move = 0.5 2.71776e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8693 | 6.8693 | 6.8693 | 0.0 | 90.49 Neigh | 0.03561 | 0.03561 | 0.03561 | 0.0 | 0.47 Comm | 0.11669 | 0.11669 | 0.11669 | 0.0 | 1.54 Output | 0.016559 | 0.016559 | 0.016559 | 0.0 | 0.22 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.02 Other | | 0.5512 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647777 -3.234525 -3.234525 0.31767871 5.7782772 -5.4215046 0.59626352 -3.234525 0 647800 -3.2345268 -3.2345268 0.0099760242 0.0052700604 0.018678942 0.0059790699 -3.2345268 0 647900 -3.2345268 -3.2345268 -0.0018737502 -0.00051457525 0.0076862089 -0.012792884 -3.2345268 0 648000 -3.2345268 -3.2345268 9.176483e-05 0.00074886728 0.0013158199 -0.0017893926 -3.2345268 0 648100 -3.2345268 -3.2345268 -2.4047662e-05 0.00094837147 0.00013114554 -0.00115166 -3.2345268 0 648200 -3.2345268 -3.2345268 0.00070780306 0.00064102672 0.00056451302 0.00091786945 -3.2345268 0 648210 -3.2345268 -3.2345268 -6.3976723e-05 0.00014976351 -0.00019224863 -0.00014944505 -3.2345268 0 Loop time of 4.68076 on 1 procs for 433 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 = -3.23452497839 -3.23452682181 -3.23452682181 Force two-norm initial, final = 0.0114383 4.24854e-07 Force max component initial, final = 0.00831616 2.76748e-07 Final line search alpha, max atom move = 1 2.76748e-07 Iterations, force evaluations = 433 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2328 | 4.2328 | 4.2328 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.168 | 0.168 | 0.168 | 0.0 | 3.59 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.02 Other | | 0.2788 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648210 -3.2334264 -3.2334264 3.3446732 5.4217554 -4.6836091 9.2958734 -3.2334264 0 648300 -3.2334653 -3.2334653 0.44534446 0.36325178 0.47450302 0.49827859 -3.2334653 0 648400 -3.2334657 -3.2334657 -0.0266922 -0.046989039 -0.037679417 0.0045918557 -3.2334657 0 648500 -3.2334657 -3.2334657 -0.0035289176 0.020628199 -0.024703361 -0.0065115902 -3.2334657 0 648600 -3.2334657 -3.2334657 -0.015259904 -0.011110234 -0.011475865 -0.023193612 -3.2334657 0 648700 -3.2334657 -3.2334657 -0.0028651534 -0.00096118064 -0.00077276293 -0.0068615165 -3.2334657 0 648800 -3.2334657 -3.2334657 -0.00059430678 0.00061899828 0.00088861698 -0.0032905356 -3.2334657 0 648900 -3.2334657 -3.2334657 0.00024862365 0.00074592289 0.00091547634 -0.0009155283 -3.2334657 0 648923 -3.2334657 -3.2334657 -6.6109163e-05 -7.7468406e-05 -5.4035267e-05 -6.6823815e-05 -3.2334657 0 Loop time of 7.66257 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23342640625 -3.23346574731 -3.23346574731 Force two-norm initial, final = 0.017303 2.55707e-07 Force max component initial, final = 0.0133789 1.11499e-07 Final line search alpha, max atom move = 1 1.11499e-07 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8674 | 6.8674 | 6.8674 | 0.0 | 89.62 Neigh | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.02 Comm | 0.22287 | 0.22287 | 0.22287 | 0.0 | 2.91 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0015712 | 0.0015712 | 0.0015712 | 0.0 | 0.02 Other | | 0.569 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648923 -3.2313405 -3.2313405 6.3647007 4.4646105 -3.5848486 18.21434 -3.2313405 0 649000 -3.2314796 -3.2314796 0.072027267 0.41726716 -0.045067166 -0.15611819 -3.2314796 0 649100 -3.2314821 -3.2314821 -0.0158476 -0.0033310631 -0.056356275 0.012144539 -3.2314821 0 649200 -3.2314821 -3.2314821 0.021989456 -0.00033825459 0.031221274 0.035085349 -3.2314821 0 649300 -3.2314822 -3.2314822 0.0031293918 0.0029710233 0.0034681847 0.0029489673 -3.2314822 0 649400 -3.2314822 -3.2314822 0.0027575816 0.0032525717 0.00013467795 0.004885495 -3.2314822 0 649500 -3.2314822 -3.2314822 2.2636978e-05 -3.5153702e-05 2.5004309e-05 7.8060326e-05 -3.2314822 0 649600 -3.2314822 -3.2314822 2.9574351e-08 1.9072806e-07 -1.5040746e-06 1.4020696e-06 -3.2314822 0 649629 -3.2314822 -3.2314822 2.1191418e-10 -8.7610755e-10 1.8321527e-09 -3.2030261e-10 -3.2314822 0 Loop time of 7.69213 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 = -3.23134049542 -3.23148216824 -3.23148216824 Force two-norm initial, final = 0.0284431 3.23568e-10 Force max component initial, final = 0.0262191 6.95938e-11 Final line search alpha, max atom move = 0.5 3.47969e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9668 | 6.9668 | 6.9668 | 0.0 | 90.57 Neigh | 0.056601 | 0.056601 | 0.056601 | 0.0 | 0.74 Comm | 0.15447 | 0.15447 | 0.15447 | 0.0 | 2.01 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0015926 | 0.0015926 | 0.0015926 | 0.0 | 0.02 Other | | 0.5124 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 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 : 649629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649629 -3.2285819 -3.2285819 8.7338923 3.1209196 -2.3941276 25.474885 -3.2285819 0 649700 -3.2288453 -3.2288453 4.553008e-05 -0.061552549 -0.056369904 0.11805904 -3.2288453 0 649800 -3.2288471 -3.2288471 0.0070966022 -0.014331785 -0.0070096062 0.042631198 -3.2288471 0 649900 -3.2288471 -3.2288471 -0.0010973861 -0.033264082 -0.01264251 0.042614433 -3.2288471 0 650000 -3.2288471 -3.2288471 0.0031384105 -0.010134559 0.0029739509 0.01657584 -3.2288471 0 650100 -3.2288471 -3.2288471 -0.00022794044 -0.00016696645 -0.00039754098 -0.00011931388 -3.2288471 0 650200 -3.2288471 -3.2288471 -0.00010177583 -2.3343857e-06 -9.261476e-05 -0.00021037835 -3.2288471 0 650203 -3.2288471 -3.2288471 7.0708691e-06 2.6631747e-05 3.7538211e-07 -5.7945217e-06 -3.2288471 0 Loop time of 6.21646 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22858194637 -3.22884713628 -3.22884713628 Force two-norm initial, final = 0.0384753 4.6824e-08 Force max component initial, final = 0.0366823 3.83683e-08 Final line search alpha, max atom move = 1 3.83683e-08 Iterations, force evaluations = 574 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6087 | 5.6087 | 5.6087 | 0.0 | 90.22 Neigh | 0.042756 | 0.042756 | 0.042756 | 0.0 | 0.69 Comm | 0.11912 | 0.11912 | 0.11912 | 0.0 | 1.92 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.02 Other | | 0.4443 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 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 : 650203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650203 -3.2255557 -3.2255557 10.073893 1.731853 -1.3583924 29.848217 -3.2255557 0 650300 -3.2259077 -3.2259077 0.12606336 0.070879054 0.16811115 0.13919988 -3.2259077 0 650400 -3.2259084 -3.2259084 0.064731533 0.17065127 -0.13259219 0.15613552 -3.2259084 0 650500 -3.2259085 -3.2259085 -0.012526279 -0.015883253 -0.0061973286 -0.015498256 -3.2259085 0 650561 -3.2259085 -3.2259085 1.7341273e-06 0.00023119432 -8.1319752e-05 -0.00014467219 -3.2259085 0 Loop time of 3.87713 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 = -3.22555574591 -3.22590846906 -3.22590846906 Force two-norm initial, final = 0.0446756 5.46188e-07 Force max component initial, final = 0.0429993 3.33281e-07 Final line search alpha, max atom move = 0.5 1.6664e-07 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5481 | 3.5481 | 3.5481 | 0.0 | 91.51 Neigh | 0.020825 | 0.020825 | 0.020825 | 0.0 | 0.54 Comm | 0.050889 | 0.050889 | 0.050889 | 0.0 | 1.31 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.02 Other | | 0.2564 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650561 -3.2225852 -3.2225852 10.391483 0.54223667 -0.60515267 31.237366 -3.2225852 0 650600 -3.2229473 -3.2229473 0.54121982 3.1237427 -3.2234716 1.7233884 -3.2229473 0 650700 -3.2229646 -3.2229646 -0.021154121 -0.039563839 -0.0068125772 -0.017085947 -3.2229646 0 650800 -3.2229646 -3.2229646 0.0077984285 0.010420046 0.011304778 0.0016704613 -3.2229646 0 650882 -3.2229646 -3.2229646 -0.00057361453 -0.00034691961 -0.00037276347 -0.0010011605 -3.2229646 0 Loop time of 3.48553 on 1 procs for 321 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 = -3.22258522787 -3.22296462907 -3.22296462907 Force two-norm initial, final = 0.0466244 1.69698e-06 Force max component initial, final = 0.0450254 1.44297e-06 Final line search alpha, max atom move = 1 1.44297e-06 Iterations, force evaluations = 321 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2362 | 3.2362 | 3.2362 | 0.0 | 92.85 Neigh | 0.0053353 | 0.0053353 | 0.0053353 | 0.0 | 0.15 Comm | 0.081637 | 0.081637 | 0.081637 | 0.0 | 2.34 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.02 Other | | 0.1616 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 650882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650882 -3.2198593 -3.2198593 9.9637053 -0.30157806 -0.12416584 30.31686 -3.2198593 0 650900 -3.2201735 -3.2201735 -9.070298 -16.396425 -5.154653 -5.6598161 -3.2201735 0 651000 -3.2202131 -3.2202131 -0.27320752 -1.1295333 0.30309994 0.0068107715 -3.2202131 0 651100 -3.2202142 -3.2202142 -0.039470497 0.062703762 -0.068617417 -0.11249784 -3.2202142 0 651200 -3.2202144 -3.2202144 -0.03402778 -0.024780704 -0.10840003 0.03109739 -3.2202144 0 651300 -3.2202145 -3.2202145 0.016381298 -0.0032347821 0.053354385 -0.0009757099 -3.2202145 0 651400 -3.2202145 -3.2202145 -0.00097736503 0.0030907042 -0.0020514362 -0.0039713631 -3.2202145 0 651500 -3.2202145 -3.2202145 -2.87943e-05 -1.7394533e-05 -4.0511674e-05 -2.8476693e-05 -3.2202145 0 651589 -3.2202145 -3.2202145 5.5884358e-08 2.8576887e-08 1.6386101e-07 -2.4784825e-08 -3.2202145 0 Loop time of 7.64019 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 = -3.21985934172 -3.22021445176 -3.22021445176 Force two-norm initial, final = 0.0452143 5.28089e-09 Force max component initial, final = 0.0437249 1.15281e-09 Final line search alpha, max atom move = 0.5 5.76406e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7967 | 6.7967 | 6.7967 | 0.0 | 88.96 Neigh | 0.041311 | 0.041311 | 0.041311 | 0.0 | 0.54 Comm | 0.21502 | 0.21502 | 0.21502 | 0.0 | 2.81 Output | 0.016606 | 0.016606 | 0.016606 | 0.0 | 0.22 Modify | 0.0016186 | 0.0016186 | 0.0016186 | 0.0 | 0.02 Other | | 0.5689 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 651589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651589 -3.2174618 -3.2174618 9.0927347 -0.80735285 0.150583 27.934974 -3.2174618 0 651600 -3.2177031 -3.2177031 -0.59567424 -0.75881733 -0.4397724 -0.58843298 -3.2177031 0 651700 -3.2177615 -3.2177615 -0.12618225 0.33937378 0.035193091 -0.75311361 -3.2177615 0 651800 -3.2177636 -3.2177636 -0.066584646 0.029077699 0.11313852 -0.34197016 -3.2177636 0 651900 -3.2177639 -3.2177639 -0.10123191 -0.01252333 -0.086900505 -0.2042719 -3.2177639 0 652000 -3.2177639 -3.2177639 -0.0075073901 0.00067548609 -0.012432714 -0.010764943 -3.2177639 0 652100 -3.2177639 -3.2177639 0.0084417526 -0.003072491 0.016642547 0.011755201 -3.2177639 0 652200 -3.2177639 -3.2177639 -0.00063226414 -0.0002629639 -0.00086762001 -0.00076620852 -3.2177639 0 652262 -3.2177639 -3.2177639 -4.6261599e-05 -8.9082561e-05 2.1329053e-05 -7.1031289e-05 -3.2177639 0 Loop time of 7.31901 on 1 procs for 673 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 = -3.21746182715 -3.21776393456 -3.21776393456 Force two-norm initial, final = 0.0416557 1.78114e-07 Force max component initial, final = 0.0403142 1.28646e-07 Final line search alpha, max atom move = 1 1.28646e-07 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.633 | 6.633 | 6.633 | 0.0 | 90.63 Neigh | 0.020881 | 0.020881 | 0.020881 | 0.0 | 0.29 Comm | 0.18071 | 0.18071 | 0.18071 | 0.0 | 2.47 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.02 Other | | 0.4826 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 652262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652262 -3.2173858 -3.2173858 1.2784736 0.29958961 -0.43604532 3.9718766 -3.2173858 0 652300 -3.2173923 -3.2173923 0.15836084 0.17450137 0.143108 0.15747315 -3.2173923 0 652400 -3.2173926 -3.2173926 0.00032439328 -0.0037601742 0.0032380713 0.0014952827 -3.2173926 0 652500 -3.2173926 -3.2173926 -0.0067136074 -0.002835769 -0.010606768 -0.0066982855 -3.2173926 0 652600 -3.2173926 -3.2173926 1.0493989e-07 -3.4217463e-06 1.0592014e-05 -6.8554479e-06 -3.2173926 0 652617 -3.2173926 -3.2173926 -7.4516316e-09 -7.8019837e-08 1.2644464e-07 -7.0779693e-08 -3.2173926 0 Loop time of 3.85842 on 1 procs for 355 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 = -3.21738582016 -3.21739264233 -3.21739264233 Force two-norm initial, final = 0.00596761 6.01994e-09 Force max component initial, final = 0.00573537 1.33117e-09 Final line search alpha, max atom move = 0.5 6.65584e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5425 | 3.5425 | 3.5425 | 0.0 | 91.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083059 | 0.083059 | 0.083059 | 0.0 | 2.15 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.02 Other | | 0.2318 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652617 -3.2150471 -3.2150471 8.0076727 -0.99035792 0.19526633 24.81811 -3.2150471 0 652700 -3.2152871 -3.2152871 0.34170544 0.71306006 0.84902305 -0.5369668 -3.2152871 0 652800 -3.2152877 -3.2152877 -0.036059411 -0.038212521 0.0010766 -0.071042313 -3.2152877 0 652900 -3.2152878 -3.2152878 -0.01388594 -0.023448828 0.017848957 -0.036057949 -3.2152878 0 653000 -3.2152878 -3.2152878 6.2943553e-05 0.00011698418 0.00018555464 -0.00011370816 -3.2152878 0 653100 -3.2152878 -3.2152878 2.1196233e-05 -4.0602585e-05 1.3232191e-06 0.00010286806 -3.2152878 0 653200 -3.2152878 -3.2152878 -1.5421194e-06 -1.6425727e-06 -1.9819178e-06 -1.0018678e-06 -3.2152878 0 653300 -3.2152878 -3.2152878 -3.5990792e-09 1.3327995e-08 4.7258329e-09 -2.8851066e-08 -3.2152878 0 653323 -3.2152878 -3.2152878 6.7922736e-09 7.2440736e-09 7.2872273e-09 5.8455199e-09 -3.2152878 0 Loop time of 7.68407 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21504710941 -3.21528775536 -3.21528775536 Force two-norm initial, final = 0.037007 1.71703e-11 Force max component initial, final = 0.0358405 1.05288e-11 Final line search alpha, max atom move = 1 1.05288e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0765 | 7.0765 | 7.0765 | 0.0 | 92.09 Neigh | 0.020912 | 0.020912 | 0.020912 | 0.0 | 0.27 Comm | 0.16654 | 0.16654 | 0.16654 | 0.0 | 2.17 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.017946 | 0.017946 | 0.017946 | 0.0 | 0.23 Other | | 0.4019 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 653323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653323 -3.2133531 -3.2133531 6.7898619 -1.066227 0.24716461 21.188648 -3.2133531 0 653400 -3.2135306 -3.2135306 0.10867722 0.18983473 0.071282434 0.064914487 -3.2135306 0 653500 -3.2135309 -3.2135309 -0.0085842928 0.019266727 -0.026286463 -0.018733142 -3.2135309 0 653600 -3.2135309 -3.2135309 -0.010552421 -0.015745611 -0.013857559 -0.0020540936 -3.2135309 0 653682 -3.2135309 -3.2135309 -8.8164871e-07 -7.5318608e-06 2.2716555e-06 2.6152591e-06 -3.2135309 0 Loop time of 3.88422 on 1 procs for 359 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 = -3.21335305283 -3.21353088849 -3.21353088849 Force two-norm initial, final = 0.0316007 2.13011e-07 Force max component initial, final = 0.0306158 4.99114e-08 Final line search alpha, max atom move = 0.5 2.49557e-08 Iterations, force evaluations = 359 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5268 | 3.5268 | 3.5268 | 0.0 | 90.80 Neigh | 0.0045986 | 0.0045986 | 0.0045986 | 0.0 | 0.12 Comm | 0.050852 | 0.050852 | 0.050852 | 0.0 | 1.31 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.02 Other | | 0.301 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653682 -3.2119786 -3.2119786 5.5898289 -1.0078141 0.24702989 17.530271 -3.2119786 0 653700 -3.2120882 -3.2120882 -1.5242864 0.035463124 -2.4050444 -2.203278 -3.2120882 0 653800 -3.2121023 -3.2121023 0.033922776 0.048609827 0.037402737 0.015755763 -3.2121023 0 653900 -3.2121024 -3.2121024 -0.024357848 0.0046533128 -0.0076414609 -0.070085396 -3.2121024 0 654000 -3.2121024 -3.2121024 -0.0031979615 -0.0058807209 -0.0039384714 0.0002253078 -3.2121024 0 654090 -3.2121024 -3.2121024 6.7309874e-06 1.7196619e-05 2.237101e-05 -1.9374667e-05 -3.2121024 0 Loop time of 4.4178 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21197858909 -3.21210240783 -3.21210240783 Force two-norm initial, final = 0.0261493 5.69355e-08 Force max component initial, final = 0.0253421 3.23519e-08 Final line search alpha, max atom move = 0.5 1.6176e-08 Iterations, force evaluations = 408 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1037 | 4.1037 | 4.1037 | 0.0 | 92.89 Neigh | 0.0046492 | 0.0046492 | 0.0046492 | 0.0 | 0.11 Comm | 0.036895 | 0.036895 | 0.036895 | 0.0 | 0.84 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.02 Other | | 0.2715 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654090 -3.2108978 -3.2108978 4.4426408 -0.86635313 0.21860431 13.975671 -3.2108978 0 654100 -3.2109598 -3.2109598 2.5072832 0.97860519 4.5702767 1.9729677 -3.2109598 0 654200 -3.2109756 -3.2109756 -0.3048744 -0.98224758 0.27553852 -0.20791413 -3.2109756 0 654300 -3.2109776 -3.2109776 -0.11363281 -0.051349434 -0.26196256 -0.027586425 -3.2109776 0 654400 -3.2109778 -3.2109778 0.045864333 0.099891639 0.053703288 -0.016001929 -3.2109778 0 654500 -3.2109779 -3.2109779 0.01496953 0.028970975 0.032793916 -0.016856301 -3.2109779 0 654600 -3.2109779 -3.2109779 -0.0063116352 -0.009930248 -0.011213959 0.0022093018 -3.2109779 0 654700 -3.2109779 -3.2109779 0.00013681078 0.00019206976 0.00020710579 1.1256806e-05 -3.2109779 0 654794 -3.2109779 -3.2109779 2.9636927e-06 -7.9739249e-07 -3.5359431e-06 1.3224414e-05 -3.2109779 0 Loop time of 7.68914 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 = -3.2108977514 -3.21097789523 -3.21097789523 Force two-norm initial, final = 0.0208496 2.41891e-08 Force max component initial, final = 0.0202119 1.91257e-08 Final line search alpha, max atom move = 0.5 9.56286e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9306 | 6.9306 | 6.9306 | 0.0 | 90.13 Neigh | 0.057693 | 0.057693 | 0.057693 | 0.0 | 0.75 Comm | 0.19892 | 0.19892 | 0.19892 | 0.0 | 2.59 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0015271 | 0.0015271 | 0.0015271 | 0.0 | 0.02 Other | | 0.5002 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654794 -3.2100868 -3.2100868 3.3505227 -0.68782436 0.17969834 10.559694 -3.2100868 0 654800 -3.2101169 -3.2101169 0.20605508 1.3503065 1.7187956 -2.4509368 -3.2101169 0 654900 -3.2101333 -3.2101333 0.14709204 0.035847477 0.25915377 0.14627487 -3.2101333 0 655000 -3.2101335 -3.2101335 -5.1363308e-05 0.021118849 -0.026350962 0.0050780226 -3.2101335 0 655100 -3.2101335 -3.2101335 0.0043976423 -0.0080323262 0.01569797 0.0055272832 -3.2101335 0 655200 -3.2101335 -3.2101335 -0.011952054 -0.0070158577 -0.020255436 -0.0085848683 -3.2101335 0 655300 -3.2101335 -3.2101335 0.00017597702 -0.00019174188 0.00014388146 0.00057579148 -3.2101335 0 655400 -3.2101335 -3.2101335 -1.5182485e-07 3.869591e-06 -1.7526349e-06 -2.5724307e-06 -3.2101335 0 655500 -3.2101335 -3.2101335 -1.0414216e-09 -4.9268595e-09 -1.2608727e-09 3.0634673e-09 -3.2101335 0 Loop time of 7.67926 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21008677412 -3.21013353803 -3.21013353803 Force two-norm initial, final = 0.0157561 5.58086e-10 Force max component initial, final = 0.0152768 1.42945e-10 Final line search alpha, max atom move = 0.5 7.14723e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9219 | 6.9219 | 6.9219 | 0.0 | 90.14 Neigh | 0.039679 | 0.039679 | 0.039679 | 0.0 | 0.52 Comm | 0.16738 | 0.16738 | 0.16738 | 0.0 | 2.18 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0016577 | 0.0016577 | 0.0016577 | 0.0 | 0.02 Other | | 0.5483 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655500 -3.2095262 -3.2095262 2.3121188 -0.49929464 0.12524075 7.3104103 -3.2095262 0 655600 -3.2095482 -3.2095482 0.30619171 0.53336357 0.049818427 0.33539314 -3.2095482 0 655700 -3.2095491 -3.2095491 0.038355937 -0.043988485 0.067283387 0.091772908 -3.2095491 0 655800 -3.2095491 -3.2095491 0.0045094476 -0.011971978 0.0503153 -0.024814979 -3.2095491 0 655900 -3.2095491 -3.2095491 0.014297323 0.042342744 0.0043940536 -0.0038448287 -3.2095491 0 656000 -3.2095491 -3.2095491 -0.00032869155 -0.00034125851 -0.00025083608 -0.00039398004 -3.2095491 0 656100 -3.2095491 -3.2095491 -0.00022176766 -0.00022409629 -0.00017244571 -0.00026876099 -3.2095491 0 656200 -3.2095491 -3.2095491 -3.7981336e-05 7.6832019e-05 2.5714673e-05 -0.0002164907 -3.2095491 0 656220 -3.2095491 -3.2095491 -1.8452582e-06 -2.0628156e-06 -1.1993833e-06 -2.2735758e-06 -3.2095491 0 Loop time of 7.76198 on 1 procs for 720 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 = -3.20952623917 -3.20954912168 -3.20954912168 Force two-norm initial, final = 0.0109103 1.60228e-08 Force max component initial, final = 0.0105789 4.18324e-09 Final line search alpha, max atom move = 0.5 2.09162e-09 Iterations, force evaluations = 720 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9019 | 6.9019 | 6.9019 | 0.0 | 88.92 Neigh | 0.01939 | 0.01939 | 0.01939 | 0.0 | 0.25 Comm | 0.1871 | 0.1871 | 0.1871 | 0.0 | 2.41 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.017974 | 0.017974 | 0.017974 | 0.0 | 0.23 Other | | 0.6354 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656220 -3.2092023 -3.2092023 1.3450745 -0.28606701 0.087094365 4.2341961 -3.2092023 0 656300 -3.20921 -3.20921 -0.050405663 -0.070059229 -0.17846947 0.097311714 -3.20921 0 656400 -3.2092101 -3.2092101 -0.025705379 -0.010354404 -0.055216308 -0.011545426 -3.2092101 0 656500 -3.2092101 -3.2092101 -0.0066639574 -0.003714616 -0.0063677767 -0.0099094794 -3.2092101 0 656600 -3.2092101 -3.2092101 -0.00026991528 0.000284007 -0.00076642842 -0.00032732443 -3.2092101 0 656700 -3.2092101 -3.2092101 -0.00026562059 0.00091096803 -0.0012593838 -0.00044844597 -3.2092101 0 656759 -3.2092101 -3.2092101 -0.00021649278 -0.00010347708 -0.00033667133 -0.00020932992 -3.2092101 0 Loop time of 5.8039 on 1 procs for 539 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20920228198 -3.20921009683 -3.20921009683 Force two-norm initial, final = 0.00631886 6.06031e-07 Force max component initial, final = 0.00612844 4.87336e-07 Final line search alpha, max atom move = 1 4.87336e-07 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2814 | 5.2814 | 5.2814 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10819 | 0.10819 | 0.10819 | 0.0 | 1.86 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.02 Other | | 0.4129 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656759 -3.209107 -3.209107 0.41112844 -0.084049237 0.020156635 1.2972779 -3.209107 0 656800 -3.2091076 -3.2091076 -0.0079624803 -0.057056261 -0.11339887 0.14656769 -3.2091076 0 656900 -3.2091077 -3.2091077 0.043528906 0.037525 0.031881226 0.061180492 -3.2091077 0 657000 -3.2091077 -3.2091077 0.00018728009 -0.00034928122 0.0037574809 -0.0028463594 -3.2091077 0 657100 -3.2091077 -3.2091077 -0.0028997752 -0.0037203415 -0.001347106 -0.0036318781 -3.2091077 0 657200 -3.2091077 -3.2091077 1.2679352e-05 3.7152712e-05 4.6751815e-06 -3.7898374e-06 -3.2091077 0 657300 -3.2091077 -3.2091077 9.0358911e-08 1.2242785e-07 -9.181445e-09 1.5783033e-07 -3.2091077 0 657320 -3.2091077 -3.2091077 7.1127599e-08 4.9745699e-08 -1.1237499e-08 1.748746e-07 -3.2091077 0 Loop time of 6.10181 on 1 procs for 561 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20910695795 -3.20910768492 -3.20910768492 Force two-norm initial, final = 0.00193348 2.64711e-10 Force max component initial, final = 0.00187785 2.53136e-10 Final line search alpha, max atom move = 1 2.53136e-10 Iterations, force evaluations = 561 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5375 | 5.5375 | 5.5375 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10924 | 0.10924 | 0.10924 | 0.0 | 1.79 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.017493 | 0.017493 | 0.017493 | 0.0 | 0.29 Other | | 0.4374 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657320 -3.2092378 -3.2092378 -0.50909038 0.11423858 -0.033091721 -1.608418 -3.2092378 0 657400 -3.2092389 -3.2092389 0.034304725 0.043791342 -0.018486469 0.077609303 -3.2092389 0 657500 -3.209239 -3.209239 -0.0014229485 -0.0043382366 -0.0027490109 0.0028184022 -3.209239 0 657600 -3.209239 -3.209239 -0.003095861 -0.004395045 -0.0015682142 -0.0033243239 -3.209239 0 657698 -3.209239 -3.209239 -1.6986072e-07 -7.6105072e-06 -1.3645348e-05 2.0746273e-05 -3.209239 0 Loop time of 4.07884 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 = -3.20923779507 -3.20923895823 -3.20923895823 Force two-norm initial, final = 0.00240037 6.30386e-08 Force max component initial, final = 0.00232831 3.00318e-08 Final line search alpha, max atom move = 0.5 1.50159e-08 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6944 | 3.6944 | 3.6944 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1652 | 0.1652 | 0.1652 | 0.0 | 4.05 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.02 Other | | 0.2183 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 657698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657698 -3.2095983 -3.2095983 -1.4107368 0.2905271 -0.084920036 -4.4378175 -3.2095983 0 657700 -3.2095988 -3.2095988 -0.42660317 -0.66218521 -0.64262203 0.024997722 -3.2095988 0 657800 -3.2096073 -3.2096073 -0.019615049 -0.0021790845 -0.0042367016 -0.052429362 -3.2096073 0 657900 -3.2096073 -3.2096073 0.017620149 0.016200613 0.022697629 0.013962205 -3.2096073 0 658000 -3.2096073 -3.2096073 0.00046114395 0.00066373507 -0.002427622 0.0031473188 -3.2096073 0 658054 -3.2096073 -3.2096073 -4.2056328e-07 4.0939784e-06 -4.20431e-06 -1.1513582e-06 -3.2096073 0 Loop time of 3.86203 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 = -3.20959834677 -3.20960734314 -3.20960734314 Force two-norm initial, final = 0.00662013 7.10596e-08 Force max component initial, final = 0.00642381 1.6745e-08 Final line search alpha, max atom move = 0.5 8.3725e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4325 | 3.4325 | 3.4325 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082935 | 0.082935 | 0.082935 | 0.0 | 2.15 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.02 Other | | 0.3457 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658054 -3.2101983 -3.2101983 -2.3025262 0.45801552 -0.13484565 -7.2307484 -3.2101983 0 658100 -3.2102219 -3.2102219 0.011099061 -0.061209501 0.1221021 -0.027595417 -3.2102219 0 658200 -3.2102226 -3.2102226 -0.0025407261 -0.0051820196 -0.023561461 0.021121302 -3.2102226 0 658300 -3.2102226 -3.2102226 0.004336318 0.037946764 -0.018283957 -0.0066538532 -3.2102226 0 658400 -3.2102226 -3.2102226 -0.00019715838 -0.00030872963 -0.001200999 0.00091825348 -3.2102226 0 658410 -3.2102226 -3.2102226 3.8248913e-06 6.5624239e-06 3.5497813e-06 1.3624687e-06 -3.2102226 0 Loop time of 3.85731 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 = -3.21019830516 -3.21022259359 -3.21022259359 Force two-norm initial, final = 0.0107856 1.12801e-07 Force max component initial, final = 0.0104654 2.20191e-08 Final line search alpha, max atom move = 0.5 1.10096e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4425 | 3.4425 | 3.4425 | 0.0 | 89.25 Neigh | 0.0015833 | 0.0015833 | 0.0015833 | 0.0 | 0.04 Comm | 0.083079 | 0.083079 | 0.083079 | 0.0 | 2.15 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.02 Other | | 0.3292 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658410 -3.2110527 -3.2110527 -3.1988779 0.59949884 -0.1850427 -10.01109 -3.2110527 0 658500 -3.2110995 -3.2110995 -0.37815371 -0.059004243 -0.75122871 -0.32422819 -3.2110995 0 658600 -3.2111 -3.2111 0.021418894 -0.07223076 0.13438076 0.0021066839 -3.2111 0 658700 -3.2111001 -3.2111001 0.0051486343 0.022883581 -0.017764432 0.010326754 -3.2111001 0 658800 -3.2111001 -3.2111001 0.0039591938 0.0058434206 -0.0066250745 0.012659235 -3.2111001 0 658900 -3.2111001 -3.2111001 0.00049880676 0.00013061329 0.0012861953 7.9611675e-05 -3.2111001 0 659000 -3.2111001 -3.2111001 -0.00035681516 -0.00049789774 -0.00052934709 -4.3200662e-05 -3.2111001 0 659100 -3.2111001 -3.2111001 6.1593085e-06 1.232189e-05 4.2434389e-06 1.9125969e-06 -3.2111001 0 659116 -3.2111001 -3.2111001 1.0503762e-09 9.5039828e-08 -7.7064865e-08 -1.4823835e-08 -3.2111001 0 Loop time of 7.70988 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 = -3.21105274656 -3.211100079 -3.211100079 Force two-norm initial, final = 0.0149313 1.34718e-09 Force max component initial, final = 0.0144866 2.99079e-10 Final line search alpha, max atom move = 0.5 1.49539e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9058 | 6.9058 | 6.9058 | 0.0 | 89.57 Neigh | 0.017953 | 0.017953 | 0.017953 | 0.0 | 0.23 Comm | 0.18222 | 0.18222 | 0.18222 | 0.0 | 2.36 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.017896 | 0.017896 | 0.017896 | 0.0 | 0.23 Other | | 0.5858 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659116 -3.2121817 -3.2121817 -4.1028664 0.71221201 -0.22013505 -12.800676 -3.2121817 0 659200 -3.2122598 -3.2122598 0.3518493 -0.26520687 0.94691988 0.3738349 -3.2122598 0 659300 -3.2122603 -3.2122603 0.034010983 0.044335542 -0.00059786795 0.058295276 -3.2122603 0 659400 -3.2122603 -3.2122603 0.0032272351 0.0054060079 0.0013437994 0.002931898 -3.2122603 0 659500 -3.2122603 -3.2122603 0.0008262056 0.0006733055 0.0020385317 -0.00023322039 -3.2122603 0 659600 -3.2122603 -3.2122603 3.4745719e-05 9.6759116e-05 -0.00023085902 0.00023833707 -3.2122603 0 659625 -3.2122603 -3.2122603 0.00049482868 0.0002702801 0.00071371706 0.00050048888 -3.2122603 0 Loop time of 5.56031 on 1 procs for 509 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 = -3.21218174235 -3.21226028989 -3.21226028989 Force two-norm initial, final = 0.0190887 1.37306e-06 Force max component initial, final = 0.0185182 1.03218e-06 Final line search alpha, max atom move = 1 1.03218e-06 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9931 | 4.9931 | 4.9931 | 0.0 | 89.80 Neigh | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.03 Comm | 0.15554 | 0.15554 | 0.15554 | 0.0 | 2.80 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.02 Other | | 0.4087 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659625 -3.2136089 -3.2136089 -5.0170978 0.7835989 -0.24462295 -15.590269 -3.2136089 0 659700 -3.2137267 -3.2137267 0.033364737 -0.049018968 0.092850275 0.056262905 -3.2137267 0 659800 -3.213727 -3.213727 0.0085927751 -0.064245646 0.028697687 0.061326284 -3.213727 0 659900 -3.2137271 -3.2137271 -0.00056612218 -0.013425794 -0.00074369301 0.012471121 -3.2137271 0 659981 -3.2137271 -3.2137271 -1.4119548e-07 3.9701054e-06 1.6794167e-07 -4.5616335e-06 -3.2137271 0 Loop time of 3.8754 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 = -3.2136088745 -3.21372705644 -3.21372705644 Force two-norm initial, final = 0.0232448 1.32261e-07 Force max component initial, final = 0.0225459 3.61134e-08 Final line search alpha, max atom move = 0.5 1.80567e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5051 | 3.5051 | 3.5051 | 0.0 | 90.44 Neigh | 0.0015721 | 0.0015721 | 0.0015721 | 0.0 | 0.04 Comm | 0.15234 | 0.15234 | 0.15234 | 0.0 | 3.93 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.02 Other | | 0.2155 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659981 -3.2153588 -3.2153588 -5.9416835 0.77942827 -0.25412614 -18.350353 -3.2153588 0 660000 -3.2155058 -3.2155058 0.71279997 0.97114976 0.30251121 0.86473895 -3.2155058 0 660100 -3.2155234 -3.2155234 -0.71084537 -0.13513721 -1.0078659 -0.98953299 -3.2155234 0 660200 -3.2155246 -3.2155246 -0.0073556889 -0.05650596 -0.050818341 0.085257233 -3.2155246 0 660300 -3.2155247 -3.2155247 0.012846323 0.0089460763 0.027614018 0.0019788732 -3.2155247 0 660400 -3.2155247 -3.2155247 0.0077606732 0.0052710886 -0.015281661 0.033292592 -3.2155247 0 660500 -3.2155247 -3.2155247 -0.00074559318 -0.00089134507 -0.00097329446 -0.00037214001 -3.2155247 0 660600 -3.2155247 -3.2155247 0.00033309476 0.00080504601 -0.00012113903 0.00031537729 -3.2155247 0 660685 -3.2155247 -3.2155247 -9.3587987e-07 4.3511229e-07 2.8056966e-07 -3.5233216e-06 -3.2155247 0 Loop time of 7.7105 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 = -3.21535880361 -3.21552468961 -3.21552468961 Force two-norm initial, final = 0.0273545 9.37501e-09 Force max component initial, final = 0.0265261 5.09303e-09 Final line search alpha, max atom move = 0.5 2.54652e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8331 | 6.8331 | 6.8331 | 0.0 | 88.62 Neigh | 0.021051 | 0.021051 | 0.021051 | 0.0 | 0.27 Comm | 0.21535 | 0.21535 | 0.21535 | 0.0 | 2.79 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0016983 | 0.0016983 | 0.0016983 | 0.0 | 0.02 Other | | 0.639 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 660685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660685 -3.2174517 -3.2174517 -6.8314918 0.67950599 -0.20397361 -20.970008 -3.2174517 0 660700 -3.2176321 -3.2176321 -0.20274794 -0.20999364 0.95564764 -1.3538978 -3.2176321 0 660800 -3.2176711 -3.2176711 -0.25414737 -0.43242026 -0.13759273 -0.19242913 -3.2176711 0 660900 -3.2176714 -3.2176714 0.051021329 0.095199046 0.051863883 0.0060010579 -3.2176714 0 661000 -3.2176714 -3.2176714 -0.039253424 -0.020951282 -0.074444351 -0.022364638 -3.2176714 0 661100 -3.2176714 -3.2176714 0.00028770207 0.00014565561 -0.00093211541 0.001649566 -3.2176714 0 661200 -3.2176714 -3.2176714 0.00035487016 0.00023295267 -0.00080200212 0.0016336599 -3.2176714 0 661300 -3.2176714 -3.2176714 4.2486032e-05 -3.7050937e-05 2.1009195e-05 0.00014349984 -3.2176714 0 661307 -3.2176714 -3.2176714 2.1395684e-05 2.4274263e-05 6.9158416e-08 3.984363e-05 -3.2176714 0 Loop time of 6.8534 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 = -3.21745174511 -3.21767141118 -3.21767141118 Force two-norm initial, final = 0.0312559 6.77754e-08 Force max component initial, final = 0.030298 5.75669e-08 Final line search alpha, max atom move = 1 5.75669e-08 Iterations, force evaluations = 622 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0204 | 6.0204 | 6.0204 | 0.0 | 87.85 Neigh | 0.021004 | 0.021004 | 0.021004 | 0.0 | 0.31 Comm | 0.21549 | 0.21549 | 0.21549 | 0.0 | 3.14 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 0.02 Other | | 0.5946 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 661307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661307 -3.2198928 -3.2198928 -7.6681272 0.43475285 -0.095974933 -23.34316 -3.2198928 0 661400 -3.220164 -3.220164 1.3719821 1.858132 1.9155887 0.3422257 -3.220164 0 661500 -3.2201677 -3.2201677 -0.14330662 -0.21090026 -0.21240027 -0.0066193323 -3.2201677 0 661600 -3.2201679 -3.2201679 0.037664454 0.067896431 0.064565179 -0.019468249 -3.2201679 0 661700 -3.2201679 -3.2201679 -0.016602505 -0.020044462 -0.033979941 0.0042168881 -3.2201679 0 661800 -3.220168 -3.220168 0.0046376889 0.0079285041 0.0056414436 0.00034311892 -3.220168 0 661900 -3.220168 -3.220168 -0.0039306098 -0.0045116581 -0.0071004812 -0.00017968997 -3.220168 0 662000 -3.220168 -3.220168 0.0018521651 0.0036002896 0.0022452036 -0.00028899793 -3.220168 0 662100 -3.220168 -3.220168 8.4201816e-06 3.9933516e-05 0.0002196279 -0.00023430088 -3.220168 0 662159 -3.220168 -3.220168 6.4639587e-06 3.3503597e-05 1.2957784e-05 -2.7069504e-05 -3.220168 0 Loop time of 9.39341 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21989275843 -3.22016795085 -3.22016795085 Force two-norm initial, final = 0.0347904 8.47708e-08 Force max component initial, final = 0.0337081 4.83468e-08 Final line search alpha, max atom move = 1 4.83468e-08 Iterations, force evaluations = 852 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4029 | 8.4029 | 8.4029 | 0.0 | 89.46 Neigh | 0.021735 | 0.021735 | 0.021735 | 0.0 | 0.23 Comm | 0.31275 | 0.31275 | 0.31275 | 0.0 | 3.33 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.00 Modify | 0.0021219 | 0.0021219 | 0.0021219 | 0.0 | 0.02 Other | | 0.6535 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 662159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662159 -3.2226556 -3.2226556 -8.3539119 -0.00069928104 0.13810591 -25.199142 -3.2226556 0 662200 -3.222952 -3.222952 -0.89679331 -1.9623881 -1.0344049 0.3064131 -3.222952 0 662300 -3.2229745 -3.2229745 0.84135369 0.76731958 0.83457924 0.92216224 -3.2229745 0 662400 -3.2229782 -3.2229782 0.009694529 0.11328832 0.10223406 -0.18643879 -3.2229782 0 662500 -3.2229784 -3.2229784 -0.12151615 -0.099377795 -0.13120099 -0.13396968 -3.2229784 0 662600 -3.2229785 -3.2229785 0.079278091 0.16264366 0.055516212 0.019674404 -3.2229785 0 662700 -3.2229785 -3.2229785 0.0032752514 0.0038398371 -0.00078150237 0.0067674195 -3.2229785 0 662800 -3.2229785 -3.2229785 -0.00050803281 -0.000965106 -0.00025250484 -0.00030648758 -3.2229785 0 662890 -3.2229785 -3.2229785 0.00010843987 9.6637758e-05 4.7252109e-05 0.00018142975 -3.2229785 0 Loop time of 8.02015 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22265561271 -3.22297851544 -3.22297851544 Force two-norm initial, final = 0.0375627 3.18201e-07 Force max component initial, final = 0.0363663 2.61842e-07 Final line search alpha, max atom move = 1 2.61842e-07 Iterations, force evaluations = 731 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2562 | 7.2562 | 7.2562 | 0.0 | 90.48 Neigh | 0.024082 | 0.024082 | 0.024082 | 0.0 | 0.30 Comm | 0.18437 | 0.18437 | 0.18437 | 0.0 | 2.30 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0017693 | 0.0017693 | 0.0017693 | 0.0 | 0.02 Other | | 0.5534 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 662890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662890 -3.2256561 -3.2256561 -8.7398804 -0.68910539 0.54584976 -26.076386 -3.2256561 0 662900 -3.2258986 -3.2258986 -6.1624874 -5.408978 -7.6818794 -5.3966047 -3.2258986 0 663000 -3.2260013 -3.2260013 -0.13056257 0.48596166 -0.62612596 -0.2515234 -3.2260013 0 663100 -3.2260035 -3.2260035 -0.13569149 -0.2034693 -0.34291624 0.13931105 -3.2260035 0 663200 -3.2260039 -3.2260039 -0.044602462 -0.1745481 0.18080184 -0.14006113 -3.2260039 0 663300 -3.226004 -3.226004 -0.018003314 -0.019225707 -0.072233138 0.037448904 -3.226004 0 663400 -3.226004 -3.226004 -0.017844172 0.0063998955 -0.0091352686 -0.050797143 -3.226004 0 663500 -3.226004 -3.226004 0.0023937581 0.0021501856 0.0042012885 0.00082980019 -3.226004 0 663600 -3.226004 -3.226004 -8.5226176e-08 1.1456408e-08 -5.9488589e-07 3.2775095e-07 -3.226004 0 663700 -3.226004 -3.226004 4.3989552e-06 2.4556291e-06 1.3143713e-05 -2.402476e-06 -3.226004 0 663800 -3.226004 -3.226004 -2.4378539e-06 -1.1029468e-06 -1.2354631e-06 -4.9751518e-06 -3.226004 0 663900 -3.226004 -3.226004 -2.0934497e-07 -3.0319747e-07 -5.014232e-07 1.7658575e-07 -3.226004 0 663948 -3.226004 -3.226004 -1.9902483e-08 -1.9456348e-08 -2.0506038e-08 -1.9745065e-08 -3.226004 0 Loop time of 11.6051 on 1 procs for 1058 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22565609564 -3.22600403592 -3.22600403592 Force two-norm initial, final = 0.0389089 5.1148e-11 Force max component initial, final = 0.0376088 2.95582e-11 Final line search alpha, max atom move = 0.5 1.47791e-11 Iterations, force evaluations = 1058 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.483 | 10.483 | 10.483 | 0.0 | 90.33 Neigh | 0.0077417 | 0.0077417 | 0.0077417 | 0.0 | 0.07 Comm | 0.25357 | 0.25357 | 0.25357 | 0.0 | 2.19 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.0024903 | 0.0024903 | 0.0024903 | 0.0 | 0.02 Other | | 0.8574 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 663948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663948 -3.2287216 -3.2287216 -8.6352388 -1.6680225 1.2020206 -25.439714 -3.2287216 0 664000 -3.2290419 -3.2290419 -0.59977348 -0.37773223 -0.75115851 -0.6704297 -3.2290419 0 664100 -3.229052 -3.229052 -0.088012522 -0.14776855 -0.17574537 0.059476353 -3.229052 0 664200 -3.2290526 -3.2290526 0.070473027 -0.16895369 0.11055914 0.26981363 -3.2290526 0 664300 -3.2290528 -3.2290528 -0.0041056866 -0.015028552 -0.012997087 0.01570858 -3.2290528 0 664400 -3.2290528 -3.2290528 -0.0044929555 -3.7077359e-06 -0.0078029971 -0.0056721616 -3.2290528 0 664500 -3.2290528 -3.2290528 -0.00085997323 -0.0026031709 0.00077230546 -0.0007490542 -3.2290528 0 664549 -3.2290528 -3.2290528 1.6334572e-05 6.4173885e-06 3.7382315e-05 5.2040134e-06 -3.2290528 0 Loop time of 6.66787 on 1 procs for 601 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22872159714 -3.22905280664 -3.22905280664 Force two-norm initial, final = 0.0380755 1.11284e-07 Force max component initial, final = 0.0366678 5.38515e-08 Final line search alpha, max atom move = 1 5.38515e-08 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8595 | 5.8595 | 5.8595 | 0.0 | 87.88 Neigh | 0.022553 | 0.022553 | 0.022553 | 0.0 | 0.34 Comm | 0.28345 | 0.28345 | 0.28345 | 0.0 | 4.25 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0013106 | 0.0013106 | 0.0013106 | 0.0 | 0.02 Other | | 0.5008 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 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 : 664549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664549 -3.2315684 -3.2315684 -7.8094666 -2.9119297 2.1617855 -22.678255 -3.2315684 0 664600 -3.2318093 -3.2318093 -0.5332423 1.1844867 0.38636172 -3.1705754 -3.2318093 0 664700 -3.2318267 -3.2318267 0.52438669 0.34798679 0.31704479 0.90812849 -3.2318267 0 664800 -3.2318293 -3.2318293 0.17001116 0.012840168 0.21282301 0.28437029 -3.2318293 0 664900 -3.2318297 -3.2318297 0.035262158 0.049467295 0.002948909 0.053370271 -3.2318297 0 665000 -3.2318298 -3.2318298 -0.025037313 -0.008849079 -0.079412804 0.013149945 -3.2318298 0 665100 -3.2318298 -3.2318298 1.2712748e-05 7.532117e-05 0.00016331225 -0.00020049517 -3.2318298 0 665200 -3.2318298 -3.2318298 -1.1266914e-06 -3.8996783e-05 -1.2205328e-05 4.7822036e-05 -3.2318298 0 665255 -3.2318298 -3.2318298 -2.2575937e-09 3.7304892e-08 -7.5481169e-08 3.1403496e-08 -3.2318298 0 Loop time of 7.7502 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 = -3.23156836379 -3.23182980277 -3.23182980277 Force two-norm initial, final = 0.0342614 6.74388e-09 Force max component initial, final = 0.0326688 1.49607e-09 Final line search alpha, max atom move = 0.5 7.48036e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0566 | 7.0566 | 7.0566 | 0.0 | 91.05 Neigh | 0.022453 | 0.022453 | 0.022453 | 0.0 | 0.29 Comm | 0.19054 | 0.19054 | 0.19054 | 0.0 | 2.46 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.01791 | 0.01791 | 0.01791 | 0.0 | 0.23 Other | | 0.4625 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665255 -3.2338309 -3.2338309 -6.1181147 -4.2889856 3.3921098 -17.457468 -3.2338309 0 665300 -3.2339679 -3.2339679 -0.86905921 0.47061918 -0.40615533 -2.6716415 -3.2339679 0 665400 -3.233981 -3.233981 -0.19696259 -0.82301212 -0.107789 0.33991335 -3.233981 0 665500 -3.2339834 -3.2339834 0.11521507 0.22698341 -0.009475282 0.1281371 -3.2339834 0 665600 -3.2339836 -3.2339836 -0.01721537 -0.081517885 0.070197323 -0.040325547 -3.2339836 0 665700 -3.2339836 -3.2339836 0.0044964105 -0.010569902 0.034022478 -0.0099633447 -3.2339836 0 665800 -3.2339836 -3.2339836 -0.020276165 -0.021435587 -0.021136118 -0.018256789 -3.2339836 0 665900 -3.2339836 -3.2339836 0.0010889966 0.0014651325 -0.018448263 0.02025012 -3.2339836 0 666000 -3.2339836 -3.2339836 0.0012235177 0.0014645004 0.0018717297 0.00033432297 -3.2339836 0 666100 -3.2339836 -3.2339836 6.7593845e-05 0.0001313265 0.00015647737 -8.5022332e-05 -3.2339836 0 666200 -3.2339836 -3.2339836 -5.2024151e-07 4.1238154e-06 2.3350345e-06 -8.0195744e-06 -3.2339836 0 666300 -3.2339836 -3.2339836 -2.0390367e-07 -1.0567447e-07 -1.2956032e-07 -3.7647623e-07 -3.2339836 0 666305 -3.2339836 -3.2339836 1.1393099e-06 1.4117385e-06 1.2107675e-06 7.9542357e-07 -3.2339836 0 Loop time of 11.5566 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23383092618 -3.23398364061 -3.23398364061 Force two-norm initial, final = 0.0272439 2.91452e-09 Force max component initial, final = 0.0251361 2.03203e-09 Final line search alpha, max atom move = 1 2.03203e-09 Iterations, force evaluations = 1050 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.563 | 10.563 | 10.563 | 0.0 | 91.40 Neigh | 0.020904 | 0.020904 | 0.020904 | 0.0 | 0.18 Comm | 0.20791 | 0.20791 | 0.20791 | 0.0 | 1.80 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.018736 | 0.018736 | 0.018736 | 0.0 | 0.16 Other | | 0.7457 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 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 : 666305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666305 -3.2351757 -3.2351757 -3.6215382 -5.4898343 4.7450782 -10.119858 -3.2351757 0 666400 -3.235225 -3.235225 0.17501128 0.61730247 0.047543589 -0.13981222 -3.235225 0 666500 -3.2352265 -3.2352265 0.22169502 0.31360604 0.23994958 0.11152944 -3.2352265 0 666600 -3.2352266 -3.2352266 0.045650347 0.016732355 0.0474275 0.072791186 -3.2352266 0 666700 -3.2352267 -3.2352267 0.018237341 0.047677769 0.042498437 -0.035464182 -3.2352267 0 666800 -3.2352267 -3.2352267 0.0012611604 0.003360826 0.0024933542 -0.0020706989 -3.2352267 0 666900 -3.2352267 -3.2352267 -2.3918379e-05 0.0002944074 4.8867481e-05 -0.00041503002 -3.2352267 0 667000 -3.2352267 -3.2352267 -9.2298938e-05 1.7887844e-07 -8.3212387e-05 -0.0001938633 -3.2352267 0 667012 -3.2352267 -3.2352267 -1.4480565e-07 8.9879446e-08 -3.49375e-07 -1.7492139e-07 -3.2352267 0 Loop time of 7.84114 on 1 procs for 707 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 = -3.2351756819 -3.23522665676 -3.23522665676 Force two-norm initial, final = 0.0183826 2.34405e-08 Force max component initial, final = 0.014566 4.3155e-09 Final line search alpha, max atom move = 0.5 2.15775e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0256 | 7.0256 | 7.0256 | 0.0 | 89.60 Neigh | 0.019414 | 0.019414 | 0.019414 | 0.0 | 0.25 Comm | 0.20326 | 0.20326 | 0.20326 | 0.0 | 2.59 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.018002 | 0.018002 | 0.018002 | 0.0 | 0.23 Other | | 0.5746 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667012 -3.2354679 -3.2354679 -0.7889125 -6.2432368 5.882899 -2.0063997 -3.2354679 0 667100 -3.2354718 -3.2354718 -0.0013999077 -0.0042875247 -0.0038868637 0.0039746654 -3.2354718 0 667200 -3.2354718 -3.2354718 0.00013385823 -6.5931201e-05 -0.00037798879 0.0008454947 -3.2354718 0 667300 -3.2354718 -3.2354718 4.9127081e-05 4.6807185e-05 3.6593156e-05 6.3980902e-05 -3.2354718 0 667400 -3.2354718 -3.2354718 -3.5650418e-09 6.5915305e-10 -3.1641103e-08 2.0286825e-08 -3.2354718 0 667429 -3.2354718 -3.2354718 -3.9961871e-09 1.3873884e-08 -1.1065468e-08 -1.4796977e-08 -3.2354718 0 Loop time of 4.5738 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23546793603 -3.2354717895 -3.2354717895 Force two-norm initial, final = 0.0127036 4.99391e-11 Force max component initial, final = 0.00898446 2.12941e-11 Final line search alpha, max atom move = 0.5 1.0647e-11 Iterations, force evaluations = 417 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1233 | 4.1233 | 4.1233 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1716 | 0.1716 | 0.1716 | 0.0 | 3.75 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.02 Other | | 0.2777 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667429 -3.2348558 -3.2348558 1.7798997 -6.3619604 6.5048377 5.1968218 -3.2348558 0 667500 -3.2348701 -3.2348701 0.11181518 0.066352385 0.17650861 0.092584544 -3.2348701 0 667600 -3.2348703 -3.2348703 0.0040253068 0.010501615 -0.0031720925 0.0047463977 -3.2348703 0 667700 -3.2348703 -3.2348703 0.0045819534 -0.00075685743 -0.0006128344 0.015115552 -3.2348703 0 667800 -3.2348703 -3.2348703 -1.0836709e-05 9.4029802e-06 1.062401e-06 -4.2975508e-05 -3.2348703 0 667900 -3.2348703 -3.2348703 -6.4738864e-06 -2.8113401e-05 2.1483442e-05 -1.27917e-05 -3.2348703 0 668000 -3.2348703 -3.2348703 -8.3937038e-07 -9.9541697e-07 -2.0800932e-06 5.5739907e-07 -3.2348703 0 668100 -3.2348703 -3.2348703 -1.4224638e-06 -3.4185315e-07 -3.5360072e-06 -3.8953109e-07 -3.2348703 0 668114 -3.2348703 -3.2348703 -2.4360992e-07 2.0498392e-07 4.052739e-07 -1.3410876e-06 -3.2348703 0 Loop time of 7.52023 on 1 procs for 685 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2348557947 -3.23487028008 -3.23487028008 Force two-norm initial, final = 0.0152254 2.07493e-09 Force max component initial, final = 0.00936055 1.92977e-09 Final line search alpha, max atom move = 1 1.92977e-09 Iterations, force evaluations = 685 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.648 | 6.648 | 6.648 | 0.0 | 88.40 Neigh | 0.017888 | 0.017888 | 0.017888 | 0.0 | 0.24 Comm | 0.21368 | 0.21368 | 0.21368 | 0.0 | 2.84 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.021964 | 0.021964 | 0.021964 | 0.0 | 0.29 Other | | 0.6184 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 668114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668114 -3.2336713 -3.2336713 3.5802858 -5.9231202 6.5111507 10.152827 -3.2336713 0 668200 -3.2337185 -3.2337185 -0.044311575 -0.062272044 -0.061481962 -0.0091807186 -3.2337185 0 668300 -3.2337186 -3.2337186 0.00026103055 -0.0066009717 0.0011430914 0.0062409719 -3.2337186 0 668400 -3.2337186 -3.2337186 0.00011745853 5.3886658e-05 0.0001301277 0.00016836122 -3.2337186 0 668469 -3.2337186 -3.2337186 -7.2623714e-09 1.6928353e-07 -2.5488604e-07 6.3815402e-08 -3.2337186 0 Loop time of 3.93887 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 = -3.23367129975 -3.23371857273 -3.23371857273 Force two-norm initial, final = 0.0197686 3.39575e-08 Force max component initial, final = 0.0146113 7.46165e-09 Final line search alpha, max atom move = 0.5 3.73083e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5473 | 3.5473 | 3.5473 | 0.0 | 90.06 Neigh | 0.037191 | 0.037191 | 0.037191 | 0.0 | 0.94 Comm | 0.10013 | 0.10013 | 0.10013 | 0.0 | 2.54 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.02 Other | | 0.2532 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 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 : 668469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668469 -3.232257 -3.232257 4.4393434 -5.1353405 5.9785349 12.474836 -3.232257 0 668500 -3.2323211 -3.2323211 -0.200273 -0.11096142 -0.020549768 -0.4693078 -3.2323211 0 668600 -3.2323259 -3.2323259 -0.036823832 -0.042578072 -0.032276319 -0.035617105 -3.2323259 0 668700 -3.232326 -3.232326 0.011058225 0.016485937 0.013211374 0.0034773647 -3.232326 0 668800 -3.232326 -3.232326 -0.00056546771 -0.0010566356 -0.0010038799 0.00036411232 -3.232326 0 668900 -3.232326 -3.232326 2.4318228e-05 1.7012421e-05 3.8445231e-05 1.7497031e-05 -3.232326 0 669000 -3.232326 -3.232326 2.775743e-05 5.5621339e-05 2.4178292e-05 3.4726589e-06 -3.232326 0 669060 -3.232326 -3.232326 -1.1743112e-07 -4.0782222e-07 -1.6876812e-06 1.74321e-06 -3.232326 0 Loop time of 6.49641 on 1 procs for 591 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2322569876 -3.23232597406 -3.23232597406 Force two-norm initial, final = 0.0218252 3.72422e-09 Force max component initial, final = 0.0179562 2.50901e-09 Final line search alpha, max atom move = 1 2.50901e-09 Iterations, force evaluations = 591 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9098 | 5.9098 | 5.9098 | 0.0 | 90.97 Neigh | 0.019462 | 0.019462 | 0.019462 | 0.0 | 0.30 Comm | 0.12773 | 0.12773 | 0.12773 | 0.0 | 1.97 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0014257 | 0.0014257 | 0.0014257 | 0.0 | 0.02 Other | | 0.4377 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669060 -3.2308669 -3.2308669 4.5116757 -4.191525 5.1084958 12.618056 -3.2308669 0 669100 -3.2309341 -3.2309341 -1.6908463 -0.96529906 -1.7771701 -2.3300697 -3.2309341 0 669200 -3.2309365 -3.2309365 0.038671334 -0.0072529678 0.0065361215 0.11673085 -3.2309365 0 669300 -3.2309365 -3.2309365 0.0039925366 0.036029719 0.024558109 -0.048610218 -3.2309365 0 669400 -3.2309365 -3.2309365 -0.0047264261 -0.0080155503 -0.0090961237 0.0029323957 -3.2309365 0 669500 -3.2309365 -3.2309365 -4.5505872e-05 -3.4417249e-05 -0.00010686154 4.7611714e-06 -3.2309365 0 669600 -3.2309365 -3.2309365 2.4852192e-06 4.8172029e-07 1.0080056e-06 5.9659317e-06 -3.2309365 0 669653 -3.2309365 -3.2309365 -7.5027598e-06 -1.1623156e-06 1.5014562e-05 -3.6360526e-05 -3.2309365 0 Loop time of 6.53611 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23086691657 -3.23093648867 -3.23093648867 Force two-norm initial, final = 0.0211188 5.67078e-08 Force max component initial, final = 0.0181665 5.23463e-08 Final line search alpha, max atom move = 1 5.23463e-08 Iterations, force evaluations = 593 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9011 | 5.9011 | 5.9011 | 0.0 | 90.28 Neigh | 0.037351 | 0.037351 | 0.037351 | 0.0 | 0.57 Comm | 0.095855 | 0.095855 | 0.095855 | 0.0 | 1.47 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.02 Other | | 0.5002 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 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 : 669653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669653 -3.229657 -3.229657 4.0291385 -3.2215938 4.0800905 11.228919 -3.229657 0 669700 -3.229711 -3.229711 -0.10622321 0.0051636555 -0.23720805 -0.086625249 -3.229711 0 669800 -3.2297119 -3.2297119 -0.0089423905 -0.037894374 0.059197842 -0.048130639 -3.2297119 0 669900 -3.2297119 -3.2297119 0.049536007 0.073155618 0.038515437 0.036936965 -3.2297119 0 670000 -3.229712 -3.229712 0.0014426355 -0.00086166357 0.0038281227 0.0013614473 -3.229712 0 670058 -3.229712 -3.229712 7.2925624e-05 0.00022001651 -1.9113731e-05 1.787409e-05 -3.229712 0 Loop time of 4.46514 on 1 procs for 405 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 = -3.22965700755 -3.22971195414 -3.22971195414 Force two-norm initial, final = 0.0183688 4.23958e-07 Force max component initial, final = 0.0161704 3.16935e-07 Final line search alpha, max atom move = 0.5 1.58468e-07 Iterations, force evaluations = 405 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0238 | 4.0238 | 4.0238 | 0.0 | 90.12 Neigh | 0.037345 | 0.037345 | 0.037345 | 0.0 | 0.84 Comm | 0.065766 | 0.065766 | 0.065766 | 0.0 | 1.47 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.02 Other | | 0.3371 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670058 -3.2287129 -3.2287129 3.197205 -2.3022696 3.007295 8.8865896 -3.2287129 0 670100 -3.2287465 -3.2287465 -0.86527798 -0.087957039 -0.79835261 -1.7095243 -3.2287465 0 670200 -3.2287475 -3.2287475 -0.021111463 -0.056041155 -0.02350714 0.016213906 -3.2287475 0 670300 -3.2287475 -3.2287475 -0.0012417273 0.00089289565 -0.0019973117 -0.0026207659 -3.2287475 0 670400 -3.2287475 -3.2287475 -9.2526933e-05 -0.00026363157 -0.00027810601 0.00026415678 -3.2287475 0 670436 -3.2287475 -3.2287475 -2.9901735e-06 -8.7935221e-06 1.8284178e-05 -1.8461177e-05 -3.2287475 0 Loop time of 4.17726 on 1 procs for 378 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 = -3.22871294708 -3.22874753198 -3.22874753198 Force two-norm initial, final = 0.0143495 4.80889e-08 Force max component initial, final = 0.0128 2.65903e-08 Final line search alpha, max atom move = 1 2.65903e-08 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8283 | 3.8283 | 3.8283 | 0.0 | 91.65 Neigh | 0.019427 | 0.019427 | 0.019427 | 0.0 | 0.47 Comm | 0.056259 | 0.056259 | 0.056259 | 0.0 | 1.35 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.02 Other | | 0.2722 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670436 -3.228078 -3.228078 2.1683572 -1.4595331 1.9493574 6.0152473 -3.228078 0 670500 -3.2280937 -3.2280937 0.036254445 0.16779359 -0.17413112 0.11510086 -3.2280937 0 670600 -3.228094 -3.228094 0.017030281 -0.02133624 0.048584488 0.023842595 -3.228094 0 670700 -3.228094 -3.228094 0.0021251181 0.0069105511 -0.0047162958 0.0041810989 -3.228094 0 670800 -3.228094 -3.228094 -0.00028116099 -0.00099153989 -0.00038709112 0.00053514803 -3.228094 0 670900 -3.228094 -3.228094 -0.00021380436 6.2434268e-05 -0.00038225405 -0.0003215933 -3.228094 0 670990 -3.228094 -3.228094 -3.2008717e-05 -2.6826728e-05 -5.5363879e-05 -1.3835543e-05 -3.228094 0 Loop time of 6.09551 on 1 procs for 554 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22807800998 -3.22809404281 -3.22809404281 Force two-norm initial, final = 0.00964404 9.6823e-08 Force max component initial, final = 0.00866576 7.97677e-08 Final line search alpha, max atom move = 1 7.97677e-08 Iterations, force evaluations = 554 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5011 | 5.5011 | 5.5011 | 0.0 | 90.25 Neigh | 0.017859 | 0.017859 | 0.017859 | 0.0 | 0.29 Comm | 0.11372 | 0.11372 | 0.11372 | 0.0 | 1.87 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.00 Modify | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 0.02 Other | | 0.4613 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670990 -3.2277719 -3.2277719 1.0563058 -0.67676333 0.92715518 2.9185257 -3.2277719 0 671000 -3.2277749 -3.2277749 0.06699516 0.55433907 -0.30640313 -0.046950456 -3.2277749 0 671100 -3.2277757 -3.2277757 0.048531406 -0.077860879 0.12007683 0.10337827 -3.2277757 0 671200 -3.2277757 -3.2277757 0.0094131107 0.015730308 0.011357889 0.0011511358 -3.2277757 0 671300 -3.2277757 -3.2277757 0.012098799 0.0070312282 0.014126849 0.01513832 -3.2277757 0 671400 -3.2277757 -3.2277757 0.0012224909 0.0018751571 0.0037315722 -0.0019392567 -3.2277757 0 671500 -3.2277757 -3.2277757 -0.00031164885 0.0058692418 0.001012079 -0.0078162674 -3.2277757 0 671600 -3.2277757 -3.2277757 -0.0003176465 -7.849576e-05 9.1027959e-05 -0.00096547169 -3.2277757 0 671696 -3.2277757 -3.2277757 1.4384139e-07 2.1111273e-06 -1.3891133e-06 -2.9048976e-07 -3.2277757 0 Loop time of 7.81265 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 = -3.22777189194 -3.22777572682 -3.22777572682 Force two-norm initial, final = 0.00466217 1.6008e-07 Force max component initial, final = 0.00420504 2.99016e-08 Final line search alpha, max atom move = 0.5 1.49508e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0826 | 7.0826 | 7.0826 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13405 | 0.13405 | 0.13405 | 0.0 | 1.72 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.018146 | 0.018146 | 0.018146 | 0.0 | 0.23 Other | | 0.5776 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671696 -3.2278016 -3.2278016 -0.085722582 0.058995639 -0.070308308 -0.24585508 -3.2278016 0 671700 -3.2278016 -3.2278016 -0.055907158 -0.04856431 -0.046219514 -0.072937651 -3.2278016 0 671800 -3.2278016 -3.2278016 -0.0011239445 -0.00058390765 -0.001404733 -0.0013831929 -3.2278016 0 671900 -3.2278016 -3.2278016 0.00042870964 -6.1437045e-06 0.00045894081 0.00083333182 -3.2278016 0 671964 -3.2278016 -3.2278016 -6.1166409e-05 1.2552577e-05 -7.3767086e-05 -0.00012228472 -3.2278016 0 Loop time of 2.97881 on 1 procs for 268 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22780156519 -3.22780158872 -3.22780158872 Force two-norm initial, final = 0.000387638 2.08643e-07 Force max component initial, final = 0.000354252 1.762e-07 Final line search alpha, max atom move = 1 1.762e-07 Iterations, force evaluations = 268 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7275 | 2.7275 | 2.7275 | 0.0 | 91.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079136 | 0.079136 | 0.079136 | 0.0 | 2.66 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.02 Other | | 0.1714 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 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 : 671964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671964 -3.2281661 -3.2281661 -1.180147 0.77491288 -1.0176605 -3.2976934 -3.2281661 0 672000 -3.2281709 -3.2281709 0.10643718 0.07325631 0.11119935 0.13485589 -3.2281709 0 672100 -3.2281711 -3.2281711 -0.0056285195 -0.0058423898 -0.0061335932 -0.0049095756 -3.2281711 0 672200 -3.2281711 -3.2281711 0.00095837837 -0.001322608 -0.00088016683 0.00507791 -3.2281711 0 672300 -3.2281711 -3.2281711 0.00029139971 0.001024943 0.00064632533 -0.00079706917 -3.2281711 0 672317 -3.2281711 -3.2281711 -1.0877534e-05 -6.4832925e-05 -4.3737524e-05 7.5937846e-05 -3.2281711 0 Loop time of 3.8799 on 1 procs for 353 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 = -3.22816607195 -3.22817106349 -3.22817106349 Force two-norm initial, final = 0.00525604 2.83525e-07 Force max component initial, final = 0.00475162 1.09419e-07 Final line search alpha, max atom move = 0.5 5.47096e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5427 | 3.5427 | 3.5427 | 0.0 | 91.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067037 | 0.067037 | 0.067037 | 0.0 | 1.73 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.02 Other | | 0.2691 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672317 -3.2288557 -3.2288557 -2.2294224 1.4857681 -1.9678072 -6.206228 -3.2288557 0 672400 -3.2288734 -3.2288734 -0.14091133 -0.22757406 -0.0045036401 -0.19065629 -3.2288734 0 672500 -3.2288735 -3.2288735 0.0093290223 -0.016044951 0.04124132 0.002790698 -3.2288735 0 672600 -3.2288735 -3.2288735 0.00099216488 -0.012329122 0.015689236 -0.00038362002 -3.2288735 0 672700 -3.2288735 -3.2288735 -0.019975388 -0.036518916 -0.027743912 0.0043366633 -3.2288735 0 672800 -3.2288735 -3.2288735 -0.00023742225 0.0014091567 0.0001798174 -0.0023012409 -3.2288735 0 672900 -3.2288735 -3.2288735 6.6357793e-05 9.3874456e-06 -3.1425387e-05 0.00022111132 -3.2288735 0 673000 -3.2288735 -3.2288735 -0.00024933098 -0.00028277172 -0.00020560416 -0.00025961706 -3.2288735 0 673100 -3.2288735 -3.2288735 -2.3394136e-07 -1.5208224e-06 -1.5780093e-06 2.3970076e-06 -3.2288735 0 673200 -3.2288735 -3.2288735 -1.7639892e-06 -4.467491e-06 -3.5670079e-06 2.7425314e-06 -3.2288735 0 673300 -3.2288735 -3.2288735 -2.1987298e-08 -9.1292543e-08 -5.8515677e-08 8.3846326e-08 -3.2288735 0 673329 -3.2288735 -3.2288735 1.1045766e-08 4.6223939e-09 2.9577163e-09 2.5557189e-08 -3.2288735 0 Loop time of 11.0879 on 1 procs for 1012 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22885567808 -3.2288735413 -3.2288735413 Force two-norm initial, final = 0.00992045 4.23863e-11 Force max component initial, final = 0.00894188 3.68232e-11 Final line search alpha, max atom move = 1 3.68232e-11 Iterations, force evaluations = 1012 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.069 | 10.069 | 10.069 | 0.0 | 90.81 Neigh | 0.0015459 | 0.0015459 | 0.0015459 | 0.0 | 0.01 Comm | 0.24766 | 0.24766 | 0.24766 | 0.0 | 2.23 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.0025287 | 0.0025287 | 0.0025287 | 0.0 | 0.02 Other | | 0.7672 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673329 -3.2298459 -3.2298459 -3.1338281 2.245066 -2.9074103 -8.7391399 -3.2298459 0 673400 -3.2298799 -3.2298799 -0.15037704 -0.49493575 -0.29745361 0.34125823 -3.2298799 0 673500 -3.2298817 -3.2298817 -0.010141872 0.20194012 0.023924415 -0.25629015 -3.2298817 0 673600 -3.2298819 -3.2298819 0.00070208084 -0.074514 0.0093867401 0.067233502 -3.2298819 0 673700 -3.2298819 -3.2298819 0.0021883778 0.0086135046 -0.010120325 0.008071954 -3.2298819 0 673800 -3.2298819 -3.2298819 0.0014881673 0.0037691395 0.0016673368 -0.0009719745 -3.2298819 0 673900 -3.2298819 -3.2298819 0.00013312989 -0.00075227086 0.00075850509 0.00039315544 -3.2298819 0 674000 -3.2298819 -3.2298819 3.6889775e-05 7.0614879e-05 -2.4249048e-05 6.4303495e-05 -3.2298819 0 674036 -3.2298819 -3.2298819 -3.0403089e-08 8.1905331e-08 -1.6660415e-08 -1.5645418e-07 -3.2298819 0 Loop time of 7.72901 on 1 procs for 707 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 = -3.2298459057 -3.22988192623 -3.22988192623 Force two-norm initial, final = 0.0140781 1.23181e-08 Force max component initial, final = 0.0125896 2.34445e-09 Final line search alpha, max atom move = 0.5 1.17222e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8791 | 6.8791 | 6.8791 | 0.0 | 89.00 Neigh | 0.001569 | 0.001569 | 0.001569 | 0.0 | 0.02 Comm | 0.10136 | 0.10136 | 0.10136 | 0.0 | 1.31 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0016453 | 0.0016453 | 0.0016453 | 0.0 | 0.02 Other | | 0.745 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674036 -3.2310861 -3.2310861 -3.8352532 3.0346963 -3.8363781 -10.704078 -3.2310861 0 674100 -3.2311368 -3.2311368 -0.92897858 -0.58601895 -1.1060698 -1.094847 -3.2311368 0 674200 -3.2311405 -3.2311405 -0.0099499725 -0.21853846 0.14676993 0.041918607 -3.2311405 0 674300 -3.2311409 -3.2311409 0.0017869828 0.060006039 -0.029945371 -0.02469972 -3.2311409 0 674400 -3.231141 -3.231141 -0.053116213 -0.034365202 -0.086890486 -0.038092951 -3.231141 0 674500 -3.231141 -3.231141 0.0013100777 0.0038837795 0.0054705293 -0.0054240756 -3.231141 0 674600 -3.231141 -3.231141 9.8567465e-05 0.00022390661 -5.9780398e-05 0.00013157618 -3.231141 0 674636 -3.231141 -3.231141 2.5749647e-06 2.8193478e-05 -3.9941046e-06 -1.647448e-05 -3.231141 0 Loop time of 6.56806 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23108613147 -3.23114097169 -3.23114097169 Force two-norm initial, final = 0.0174663 4.89783e-08 Force max component initial, final = 0.0154175 4.05952e-08 Final line search alpha, max atom move = 1 4.05952e-08 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9864 | 5.9864 | 5.9864 | 0.0 | 91.14 Neigh | 0.020945 | 0.020945 | 0.020945 | 0.0 | 0.32 Comm | 0.16098 | 0.16098 | 0.16098 | 0.0 | 2.45 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.0014007 | 0.0014007 | 0.0014007 | 0.0 | 0.02 Other | | 0.3981 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674636 -3.2324806 -3.2324806 -4.1877655 3.8931147 -4.7191189 -11.737292 -3.2324806 0 674700 -3.2325426 -3.2325426 -0.14831715 -0.32772641 -1.062672 0.94544695 -3.2325426 0 674800 -3.2325469 -3.2325469 0.015027302 -0.37433423 0.021772883 0.39764326 -3.2325469 0 674900 -3.2325475 -3.2325475 -0.025037437 -0.10881383 0.06562028 -0.031918764 -3.2325475 0 675000 -3.2325475 -3.2325475 0.0068603435 -0.0009339953 0.0089694713 0.012545555 -3.2325475 0 675100 -3.2325476 -3.2325476 0.0051458205 -0.0095217798 0.014882729 0.010076512 -3.2325476 0 675200 -3.2325476 -3.2325476 -0.00018731897 -0.00050741155 -0.00022284611 0.00016830076 -3.2325476 0 675242 -3.2325476 -3.2325476 3.2086691e-05 7.8008028e-05 4.7415981e-05 -2.9163935e-05 -3.2325476 0 Loop time of 6.66021 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23248064984 -3.2325475647 -3.2325475647 Force two-norm initial, final = 0.0196198 1.58658e-07 Force max component initial, final = 0.0169019 1.1229e-07 Final line search alpha, max atom move = 1 1.1229e-07 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1108 | 6.1108 | 6.1108 | 0.0 | 91.75 Neigh | 0.022499 | 0.022499 | 0.022499 | 0.0 | 0.34 Comm | 0.12908 | 0.12908 | 0.12908 | 0.0 | 1.94 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.017849 | 0.017849 | 0.017849 | 0.0 | 0.27 Other | | 0.3798 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675242 -3.2338651 -3.2338651 -4.0458356 4.7484866 -5.5006297 -11.385364 -3.2338651 0 675300 -3.2339238 -3.2339238 -0.51060823 -0.56622667 0.077930446 -1.0435285 -3.2339238 0 675400 -3.2339281 -3.2339281 -0.17112548 -0.6023146 -0.077039258 0.16597741 -3.2339281 0 675500 -3.2339288 -3.2339288 0.054734298 0.083535008 -0.027035132 0.10770302 -3.2339288 0 675600 -3.2339289 -3.2339289 0.015109779 0.050727364 0.070265884 -0.075663912 -3.2339289 0 675700 -3.2339289 -3.2339289 -0.030135672 -0.023496776 -0.016793599 -0.050116642 -3.2339289 0 675800 -3.2339289 -3.2339289 -0.00022928132 -5.7246731e-05 -0.00086334959 0.00023275234 -3.2339289 0 675900 -3.2339289 -3.2339289 1.366748e-05 -2.6200306e-06 1.9058089e-05 2.4564381e-05 -3.2339289 0 675948 -3.2339289 -3.2339289 1.1411377e-09 5.1766679e-07 -5.7549169e-07 6.1248309e-08 -3.2339289 0 Loop time of 7.77405 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 = -3.23386514539 -3.23392892046 -3.23392892046 Force two-norm initial, final = 0.0199698 2.12163e-09 Force max component initial, final = 0.0163912 8.28443e-10 Final line search alpha, max atom move = 0.5 4.14222e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0373 | 7.0373 | 7.0373 | 0.0 | 90.52 Neigh | 0.022462 | 0.022462 | 0.022462 | 0.0 | 0.29 Comm | 0.11799 | 0.11799 | 0.11799 | 0.0 | 1.52 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0017247 | 0.0017247 | 0.0017247 | 0.0 | 0.02 Other | | 0.5942 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675948 -3.234988 -3.234988 -3.169526 5.5745547 -6.053223 -9.0299097 -3.234988 0 676000 -3.2350263 -3.2350263 0.02034983 -0.22287651 0.36401376 -0.08008775 -3.2350263 0 676100 -3.2350288 -3.2350288 0.18002971 0.16728399 0.24185757 0.13094757 -3.2350288 0 676200 -3.235029 -3.235029 -0.035283835 -0.066979745 -0.0085775275 -0.030294234 -3.235029 0 676300 -3.235029 -3.235029 -0.0086142178 -0.016502745 -0.0024360006 -0.006903908 -3.235029 0 676400 -3.235029 -3.235029 0.018045878 -0.00019346224 0.017502113 0.036828985 -3.235029 0 676500 -3.235029 -3.235029 0.00053068258 0.00057821792 0.0007428444 0.00027098541 -3.235029 0 676600 -3.235029 -3.235029 0.00018388715 0.00056426293 0.00021477457 -0.00022737605 -3.235029 0 676654 -3.235029 -3.235029 -7.4862631e-09 1.2404893e-06 -6.1527737e-07 -6.4767072e-07 -3.235029 0 Loop time of 7.66236 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 = -3.23498795733 -3.23502901575 -3.23502901575 Force two-norm initial, final = 0.0179566 3.96208e-08 Force max component initial, final = 0.0129972 8.02965e-09 Final line search alpha, max atom move = 0.5 4.01482e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8865 | 6.8865 | 6.8865 | 0.0 | 89.87 Neigh | 0.0031228 | 0.0031228 | 0.0031228 | 0.0 | 0.04 Comm | 0.14984 | 0.14984 | 0.14984 | 0.0 | 1.96 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.0016017 | 0.0016017 | 0.0016017 | 0.0 | 0.02 Other | | 0.621 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676654 -3.2355224 -3.2355224 -1.4175417 6.1680153 -6.2333366 -4.1873037 -3.2355224 0 676700 -3.2355324 -3.2355324 0.078116344 0.17826027 0.12539563 -0.069306865 -3.2355324 0 676800 -3.2355329 -3.2355329 -0.037710863 -0.052035746 -0.062421682 0.0013248405 -3.2355329 0 676900 -3.2355329 -3.2355329 0.019865787 0.014628787 0.024991671 0.019976904 -3.2355329 0 677000 -3.2355329 -3.2355329 -0.0043450967 -0.003339313 0.00090686626 -0.010602843 -3.2355329 0 677100 -3.2355329 -3.2355329 -0.00035737594 -0.0010764294 0.00042801513 -0.00042371352 -3.2355329 0 677189 -3.2355329 -3.2355329 3.8951563e-07 -5.5731919e-07 9.0211808e-07 8.23748e-07 -3.2355329 0 Loop time of 5.78759 on 1 procs for 535 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23552242048 -3.23553292323 -3.23553292323 Force two-norm initial, final = 0.0140873 2.01104e-09 Force max component initial, final = 0.00897046 1.29844e-09 Final line search alpha, max atom move = 1 1.29844e-09 Iterations, force evaluations = 535 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2717 | 5.2717 | 5.2717 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1737 | 0.1737 | 0.1737 | 0.0 | 3.00 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.02 Other | | 0.3407 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677189 -3.235149 -3.235149 1.2017906 6.3329034 -5.9035971 3.1760654 -3.235149 0 677200 -3.2351546 -3.2351546 0.40431085 0.36615496 0.35698995 0.48978763 -3.2351546 0 677300 -3.2351554 -3.2351554 0.096450242 0.073626202 0.23099632 -0.015271796 -3.2351554 0 677400 -3.2351555 -3.2351555 0.0046362052 0.01135902 0.0085173201 -0.0059677247 -3.2351555 0 677500 -3.2351555 -3.2351555 0.0055523545 0.015921942 0.00058909984 0.00014602204 -3.2351555 0 677600 -3.2351555 -3.2351555 -0.0012716957 -0.00082185475 0.0014039793 -0.0043972117 -3.2351555 0 677700 -3.2351555 -3.2351555 -0.00010067097 -0.00014373933 0.00010283836 -0.00026111195 -3.2351555 0 677800 -3.2351555 -3.2351555 -9.5036e-06 -8.507436e-06 -8.8779553e-06 -1.1125409e-05 -3.2351555 0 677900 -3.2351555 -3.2351555 -9.8135982e-08 -2.0608277e-07 -6.9148644e-08 -1.917653e-08 -3.2351555 0 677902 -3.2351555 -3.2351555 2.5682612e-07 -2.9883583e-08 2.679089e-07 5.3245303e-07 -3.2351555 0 Loop time of 7.69994 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23514895074 -3.23515546993 -3.23515546993 Force two-norm initial, final = 0.0133329 8.85328e-10 Force max component initial, final = 0.00911309 7.66191e-10 Final line search alpha, max atom move = 0.5 3.83095e-10 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0391 | 7.0391 | 7.0391 | 0.0 | 91.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10529 | 0.10529 | 0.10529 | 0.0 | 1.37 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0017056 | 0.0017056 | 0.0017056 | 0.0 | 0.02 Other | | 0.5535 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677902 -3.2337084 -3.2337084 4.3311603 5.878044 -5.0419245 12.157361 -3.2337084 0 678000 -3.2337722 -3.2337722 -0.47257298 -0.11098227 -0.52181711 -0.78491956 -3.2337722 0 678100 -3.2337742 -3.2337742 -0.15654037 -0.046559321 -0.1786493 -0.24441249 -3.2337742 0 678200 -3.2337744 -3.2337744 -0.12279179 -0.058785373 -0.083841781 -0.22574821 -3.2337744 0 678300 -3.2337745 -3.2337745 0.018037554 0.02061529 0.0083837012 0.025113671 -3.2337745 0 678400 -3.2337745 -3.2337745 0.0024316593 0.0018835959 0.00059454268 0.0048168395 -3.2337745 0 678500 -3.2337745 -3.2337745 4.9106429e-06 -3.2558221e-05 1.4772018e-05 3.2518131e-05 -3.2337745 0 678600 -3.2337745 -3.2337745 -5.0615236e-06 -9.0672543e-06 -1.1602574e-05 5.4852569e-06 -3.2337745 0 678608 -3.2337745 -3.2337745 -1.3940116e-09 2.7187641e-08 -1.1710483e-08 -1.9659193e-08 -3.2337745 0 Loop time of 7.63394 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23370841401 -3.23377453781 -3.23377453781 Force two-norm initial, final = 0.0213204 4.77805e-09 Force max component initial, final = 0.0174956 1.01855e-09 Final line search alpha, max atom move = 0.5 5.09275e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9596 | 6.9596 | 6.9596 | 0.0 | 91.17 Neigh | 0.0030632 | 0.0030632 | 0.0030632 | 0.0 | 0.04 Comm | 0.21479 | 0.21479 | 0.21479 | 0.0 | 2.81 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0016294 | 0.0016294 | 0.0016294 | 0.0 | 0.02 Other | | 0.4545 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678608 -3.231326 -3.231326 7.3073392 4.8088012 -3.8227412 20.935957 -3.231326 0 678700 -3.2315088 -3.2315088 -0.46017083 -0.43187343 -0.51768706 -0.43095199 -3.2315088 0 678800 -3.2315109 -3.2315109 -0.0052785081 0.032330941 0.012402948 -0.060569414 -3.2315109 0 678900 -3.231511 -3.231511 0.028833654 0.036981168 0.030588422 0.018931373 -3.231511 0 679000 -3.231511 -3.231511 -0.0092973951 -0.013508007 -0.0046615668 -0.0097226112 -3.231511 0 679100 -3.231511 -3.231511 -0.0037483395 -0.0037723427 -0.0029862979 -0.0044863779 -3.231511 0 679200 -3.231511 -3.231511 7.0911772e-05 -7.4263045e-05 0.00040656899 -0.00011957063 -3.231511 0 679300 -3.231511 -3.231511 1.3191115e-05 -4.3303217e-06 2.8849493e-05 1.5054175e-05 -3.231511 0 679400 -3.231511 -3.231511 -1.8249826e-06 -2.2493195e-06 -4.644162e-06 1.4185335e-06 -3.231511 0 679500 -3.231511 -3.231511 2.2379371e-06 1.1817255e-06 2.5744379e-06 2.957648e-06 -3.231511 0 679600 -3.231511 -3.231511 -2.0157167e-08 8.1916351e-08 -1.2497607e-08 -1.2989025e-07 -3.231511 0 679700 -3.231511 -3.231511 8.4749754e-09 -7.63345e-09 1.4050941e-09 3.1653282e-08 -3.231511 0 679739 -3.231511 -3.231511 1.9808902e-08 1.7178728e-08 3.5517633e-08 6.730344e-09 -3.231511 0 Loop time of 12.2864 on 1 procs for 1131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23132598423 -3.23151100791 -3.23151100791 Force two-norm initial, final = 0.0325172 5.77524e-11 Force max component initial, final = 0.0301352 5.11487e-11 Final line search alpha, max atom move = 1 5.11487e-11 Iterations, force evaluations = 1131 2257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.007 | 11.007 | 11.007 | 0.0 | 89.58 Neigh | 0.058996 | 0.058996 | 0.058996 | 0.0 | 0.48 Comm | 0.32688 | 0.32688 | 0.32688 | 0.0 | 2.66 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.0026891 | 0.0026891 | 0.0026891 | 0.0 | 0.02 Other | | 0.8908 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679739 -3.2283613 -3.2283613 9.4811157 3.3392692 -2.5602507 27.664329 -3.2283613 0 679800 -3.228658 -3.228658 0.42363062 -0.92414925 1.0170586 1.1779825 -3.228658 0 679900 -3.2286708 -3.2286708 0.15530767 0.14829826 0.21358674 0.104038 -3.2286708 0 680000 -3.228671 -3.228671 0.002925118 0.0019271028 -0.00022220288 0.0070704541 -3.228671 0 680100 -3.228671 -3.228671 -0.00028364372 -0.00030854955 -0.00027296959 -0.000269412 -3.228671 0 680200 -3.228671 -3.228671 0.00033783626 0.00024086173 5.3145937e-05 0.00071950112 -3.228671 0 680300 -3.228671 -3.228671 -1.4777382e-06 -1.2597846e-06 -2.202157e-06 -9.712732e-07 -3.228671 0 680400 -3.228671 -3.228671 7.2104437e-07 2.2561799e-06 5.4003859e-07 -6.3308541e-07 -3.228671 0 680445 -3.228671 -3.228671 8.534593e-10 5.1292282e-10 8.1889457e-10 1.2285605e-09 -3.228671 0 Loop time of 7.62633 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 = -3.22836125764 -3.22867104481 -3.22867104481 Force two-norm initial, final = 0.0417686 9.29012e-11 Force max component initial, final = 0.0398346 1.82264e-11 Final line search alpha, max atom move = 0.5 9.11322e-12 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8748 | 6.8748 | 6.8748 | 0.0 | 90.15 Neigh | 0.0061257 | 0.0061257 | 0.0061257 | 0.0 | 0.08 Comm | 0.25599 | 0.25599 | 0.25599 | 0.0 | 3.36 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0017107 | 0.0017107 | 0.0017107 | 0.0 | 0.02 Other | | 0.4874 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 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 : 680445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680445 -3.2252184 -3.2252184 10.581437 1.8628706 -1.4891661 31.370607 -3.2252184 0 680500 -3.2255902 -3.2255902 0.9740478 0.75633813 0.65598414 1.5098211 -3.2255902 0 680600 -3.2256016 -3.2256016 -0.12541433 -0.010076185 -0.41369913 0.047532324 -3.2256016 0 680700 -3.2256037 -3.2256037 -0.10869457 -0.19578424 -0.34102425 0.21072479 -3.2256037 0 680800 -3.2256048 -3.2256048 0.046522582 0.037889909 0.04898835 0.052689487 -3.2256048 0 680900 -3.2256051 -3.2256051 -0.00026479427 -0.00069764013 -0.0016935269 0.0015967842 -3.2256051 0 681000 -3.2256051 -3.2256051 2.6055826e-05 7.3835378e-06 1.7934613e-05 5.2849328e-05 -3.2256051 0 681100 -3.2256051 -3.2256051 4.6735326e-06 5.9000028e-06 6.1553818e-06 1.9652134e-06 -3.2256051 0 681151 -3.2256051 -3.2256051 3.3151181e-10 -8.6172294e-08 2.5454523e-08 6.1712307e-08 -3.2256051 0 Loop time of 7.66602 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 = -3.22521837764 -3.2256051207 -3.2256051207 Force two-norm initial, final = 0.0469602 9.60369e-10 Force max component initial, final = 0.0451937 2.1226e-10 Final line search alpha, max atom move = 0.5 1.0613e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9012 | 6.9012 | 6.9012 | 0.0 | 90.02 Neigh | 0.054919 | 0.054919 | 0.054919 | 0.0 | 0.72 Comm | 0.2034 | 0.2034 | 0.2034 | 0.0 | 2.65 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.017981 | 0.017981 | 0.017981 | 0.0 | 0.23 Other | | 0.4882 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 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 : 681151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681151 -3.2221947 -3.2221947 10.700973 0.6399578 -0.71607652 32.179037 -3.2221947 0 681200 -3.2225866 -3.2225866 1.5403029 0.39970529 0.92792249 3.293281 -3.2225866 0 681300 -3.2225951 -3.2225951 0.00093592128 -0.029151185 0.0081866689 0.02377228 -3.2225951 0 681400 -3.2225952 -3.2225952 0.015654991 0.00045042354 0.036348658 0.01016589 -3.2225952 0 681500 -3.2225952 -3.2225952 -0.00038933966 0.00031326254 -0.00084531602 -0.0006359655 -3.2225952 0 681600 -3.2225952 -3.2225952 0.00027145685 0.00057147066 6.8575187e-05 0.00017432471 -3.2225952 0 681700 -3.2225952 -3.2225952 -8.7403895e-05 3.8297834e-06 -0.000242722 -2.3319473e-05 -3.2225952 0 681739 -3.2225952 -3.2225952 1.6046085e-05 1.2696633e-05 1.0497308e-05 2.4944314e-05 -3.2225952 0 Loop time of 6.35366 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22219467227 -3.22259519222 -3.22259519222 Force two-norm initial, final = 0.0480317 4.54247e-08 Force max component initial, final = 0.0463853 3.59543e-08 Final line search alpha, max atom move = 1 3.59543e-08 Iterations, force evaluations = 588 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8222 | 5.8222 | 5.8222 | 0.0 | 91.63 Neigh | 0.020838 | 0.020838 | 0.020838 | 0.0 | 0.33 Comm | 0.16459 | 0.16459 | 0.16459 | 0.0 | 2.59 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 0.02 Other | | 0.3444 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 681739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681739 -3.2194533 -3.2194533 10.126554 -0.22425704 -0.22315755 30.827075 -3.2194533 0 681800 -3.2198133 -3.2198133 1.1376226 0.11281512 1.7674231 1.5326295 -3.2198133 0 681900 -3.2198192 -3.2198192 -0.00033303236 0.0063623113 -0.019194335 0.011832926 -3.2198192 0 682000 -3.2198192 -3.2198192 0.0001132635 -8.1117339e-05 -3.8158392e-05 0.00045906623 -3.2198192 0 682100 -3.2198192 -3.2198192 -4.4546563e-05 7.9222018e-07 -3.6854851e-05 -9.7577058e-05 -3.2198192 0 682200 -3.2198192 -3.2198192 -1.1283115e-05 2.2722891e-05 -2.9297905e-05 -2.7274332e-05 -3.2198192 0 682300 -3.2198192 -3.2198192 4.2399555e-06 6.8797681e-06 2.0281716e-06 3.8119269e-06 -3.2198192 0 682400 -3.2198192 -3.2198192 -4.877624e-07 -2.2460583e-07 -1.1274106e-07 -1.1259403e-06 -3.2198192 0 682500 -3.2198192 -3.2198192 -7.0559697e-09 -5.1875945e-09 -1.2140045e-08 -3.8402701e-09 -3.2198192 0 682600 -3.2198192 -3.2198192 3.7084429e-09 5.0767954e-09 1.6928172e-09 4.3557162e-09 -3.2198192 0 682657 -3.2198192 -3.2198192 -2.3606439e-09 -9.1364457e-10 -5.0090822e-09 -1.159205e-09 -3.2198192 0 Loop time of 9.88262 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21945332143 -3.21981920142 -3.21981920142 Force two-norm initial, final = 0.0459719 7.61297e-12 Force max component initial, final = 0.0444642 7.22897e-12 Final line search alpha, max atom move = 1 7.22897e-12 Iterations, force evaluations = 918 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9041 | 8.9041 | 8.9041 | 0.0 | 90.10 Neigh | 0.035563 | 0.035563 | 0.035563 | 0.0 | 0.36 Comm | 0.19311 | 0.19311 | 0.19311 | 0.0 | 1.95 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0022287 | 0.0022287 | 0.0022287 | 0.0 | 0.02 Other | | 0.7473 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682657 -3.2170596 -3.2170596 9.1619708 -0.74238462 0.063132881 28.165164 -3.2170596 0 682700 -3.2173541 -3.2173541 -0.07213074 -0.2065133 0.60872181 -0.61860074 -3.2173541 0 682800 -3.2173652 -3.2173652 0.17166842 0.245426 0.099127284 0.17045196 -3.2173652 0 682900 -3.2173659 -3.2173659 -0.014232524 0.067680902 -0.1631 0.052721531 -3.2173659 0 683000 -3.2173661 -3.2173661 -0.059147188 -0.041318191 -0.11726697 -0.018856407 -3.2173661 0 683100 -3.2173661 -3.2173661 0.0016286582 0.0030258591 -0.00053291594 0.0023930314 -3.2173661 0 683200 -3.2173661 -3.2173661 0.0033937499 0.0027921929 0.0039204493 0.0034686075 -3.2173661 0 683300 -3.2173661 -3.2173661 9.4987039e-06 -0.00027383755 0.00035606123 -5.3727569e-05 -3.2173661 0 683364 -3.2173661 -3.2173661 6.1178751e-08 8.9583274e-08 2.1246646e-07 -1.1851348e-07 -3.2173661 0 Loop time of 7.69043 on 1 procs for 707 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 = -3.21705963071 -3.21736613774 -3.21736613774 Force two-norm initial, final = 0.041993 3.8935e-09 Force max component initial, final = 0.0406501 1.0073e-09 Final line search alpha, max atom move = 0.5 5.03652e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9458 | 6.9458 | 6.9458 | 0.0 | 90.32 Neigh | 0.019357 | 0.019357 | 0.019357 | 0.0 | 0.25 Comm | 0.17439 | 0.17439 | 0.17439 | 0.0 | 2.27 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.050447 | 0.050447 | 0.050447 | 0.0 | 0.66 Other | | 0.5002 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683364 -3.2170852 -3.2170852 0.95105485 0.2215603 -0.33658354 2.9681878 -3.2170852 0 683400 -3.2170888 -3.2170888 0.10279296 0.11327362 0.08321849 0.11188677 -3.2170888 0 683500 -3.217089 -3.217089 0.00094119283 0.0042279123 0.0045714964 -0.0059758302 -3.217089 0 683600 -3.217089 -3.217089 -1.3655691e-06 2.7532393e-06 3.1875723e-06 -1.0037519e-05 -3.217089 0 683700 -3.217089 -3.217089 -2.267786e-06 6.4501658e-07 -1.237188e-06 -6.2111866e-06 -3.217089 0 683704 -3.217089 -3.217089 -6.583519e-06 -9.2986366e-06 -7.3075496e-06 -3.1443708e-06 -3.217089 0 Loop time of 3.69738 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 = -3.21708515186 -3.21708898019 -3.21708898019 Force two-norm initial, final = 0.00446076 1.77975e-08 Force max component initial, final = 0.00428647 1.34294e-08 Final line search alpha, max atom move = 1 1.34294e-08 Iterations, force evaluations = 340 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4089 | 3.4089 | 3.4089 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10263 | 0.10263 | 0.10263 | 0.0 | 2.78 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.02 Other | | 0.1848 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683704 -3.2147517 -3.2147517 8.025269 -0.945917 0.15323222 24.868492 -3.2147517 0 683800 -3.2149921 -3.2149921 -0.061628791 -0.25529248 0.10823352 -0.037827405 -3.2149921 0 683900 -3.2149928 -3.2149928 -0.04277427 -0.053950887 -0.076373607 0.0020016847 -3.2149928 0 684000 -3.2149929 -3.2149929 -0.0020138318 -0.00086427775 -0.0040857172 -0.0010915005 -3.2149929 0 684100 -3.2149929 -3.2149929 -0.0022474079 -0.0028712111 -0.0029608746 -0.00091013801 -3.2149929 0 684200 -3.2149929 -3.2149929 -0.0015803025 -0.0013428423 -0.0016391322 -0.0017589331 -3.2149929 0 684300 -3.2149929 -3.2149929 -1.0140406e-05 -1.0357966e-05 -2.9349342e-07 -1.9769759e-05 -3.2149929 0 684400 -3.2149929 -3.2149929 -1.9065613e-07 5.7081587e-07 -4.3539215e-07 -7.073921e-07 -3.2149929 0 684414 -3.2149929 -3.2149929 1.2042475e-09 -4.4911744e-10 6.5910809e-09 -2.5292208e-09 -3.2149929 0 Loop time of 7.7035 on 1 procs for 710 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 = -3.21475169851 -3.21499285868 -3.21499285868 Force two-norm initial, final = 0.0370764 7.12861e-10 Force max component initial, final = 0.035916 1.21112e-10 Final line search alpha, max atom move = 0.5 6.05558e-11 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0352 | 7.0352 | 7.0352 | 0.0 | 91.32 Neigh | 0.0046091 | 0.0046091 | 0.0046091 | 0.0 | 0.06 Comm | 0.14995 | 0.14995 | 0.14995 | 0.0 | 1.95 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0016453 | 0.0016453 | 0.0016453 | 0.0 | 0.02 Other | | 0.5119 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 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 : 684414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684414 -3.2130708 -3.2130708 6.7751831 -1.0324506 0.20103281 21.156967 -3.2130708 0 684500 -3.2132459 -3.2132459 0.068796438 -0.70208787 0.54618941 0.36228777 -3.2132459 0 684600 -3.2132472 -3.2132472 -0.23692362 -0.048993155 -0.12318694 -0.53859077 -3.2132472 0 684700 -3.2132478 -3.2132478 0.044717016 -0.0036292432 -0.0038184183 0.14159871 -3.2132478 0 684800 -3.2132481 -3.2132481 -0.064136482 -0.063846572 -0.099245915 -0.029316959 -3.2132481 0 684900 -3.2132481 -3.2132481 0.0039245893 0.0036629583 0.0013742623 0.0067365472 -3.2132481 0 685000 -3.2132481 -3.2132481 0.0010832821 0.0026296638 0.0018337397 -0.0012135573 -3.2132481 0 685100 -3.2132481 -3.2132481 -0.00026514465 -0.00024576561 -0.00018118093 -0.00036848741 -3.2132481 0 685120 -3.2132481 -3.2132481 7.4935712e-09 1.0077139e-05 -1.517118e-05 5.1165223e-06 -3.2132481 0 Loop time of 7.70514 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 = -3.21307083597 -3.21324810495 -3.21324810495 Force two-norm initial, final = 0.0315493 2.50657e-07 Force max component initial, final = 0.0305725 4.07457e-08 Final line search alpha, max atom move = 0.5 2.03729e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1157 | 7.1157 | 7.1157 | 0.0 | 92.35 Neigh | 0.0061269 | 0.0061269 | 0.0061269 | 0.0 | 0.08 Comm | 0.16662 | 0.16662 | 0.16662 | 0.0 | 2.16 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0017269 | 0.0017269 | 0.0017269 | 0.0 | 0.02 Other | | 0.4147 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685120 -3.2117092 -3.2117092 5.5666869 -0.9798868 0.20991824 17.470029 -3.2117092 0 685200 -3.2118294 -3.2118294 -0.14028404 -0.15610618 -0.0076329624 -0.25711299 -3.2118294 0 685300 -3.2118311 -3.2118311 -0.11252951 0.16761975 -0.22826431 -0.27694398 -3.2118311 0 685400 -3.2118318 -3.2118318 -0.055113413 0.084837816 -0.2452796 -0.0048984519 -3.2118318 0 685500 -3.2118321 -3.2118321 0.078232139 0.069303255 0.066927541 0.098465622 -3.2118321 0 685600 -3.2118322 -3.2118322 0.008467653 0.010920526 -0.031211942 0.045694375 -3.2118322 0 685700 -3.2118322 -3.2118322 -0.0096101831 -0.023110506 -0.0073411573 0.0016211136 -3.2118322 0 685800 -3.2118322 -3.2118322 -0.0036074026 -0.003747665 -0.0010004924 -0.0060740506 -3.2118322 0 685900 -3.2118322 -3.2118322 -0.0019675624 -0.0035258348 -0.00051408998 -0.0018627623 -3.2118322 0 686000 -3.2118322 -3.2118322 0.0015224856 0.0027082545 0.0004140605 0.0014451419 -3.2118322 0 686100 -3.2118322 -3.2118322 1.1053523e-05 0.00014350666 -0.00019269129 8.2345196e-05 -3.2118322 0 686200 -3.2118322 -3.2118322 -3.0297601e-06 2.962805e-05 -8.0358409e-05 4.1641079e-05 -3.2118322 0 686300 -3.2118322 -3.2118322 -4.765398e-07 -1.0025062e-06 -3.7300923e-07 -5.4103988e-08 -3.2118322 0 686366 -3.2118322 -3.2118322 -4.8922278e-09 -1.5991752e-08 -7.5658315e-08 7.6973384e-08 -3.2118322 0 Loop time of 13.4736 on 1 procs for 1246 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21170919349 -3.21183217137 -3.21183217137 Force two-norm initial, final = 0.026056 1.611e-10 Force max component initial, final = 0.025257 1.11285e-10 Final line search alpha, max atom move = 1 1.11285e-10 Iterations, force evaluations = 1246 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.336 | 12.336 | 12.336 | 0.0 | 91.56 Neigh | 0.037174 | 0.037174 | 0.037174 | 0.0 | 0.28 Comm | 0.21328 | 0.21328 | 0.21328 | 0.0 | 1.58 Output | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.00 Modify | 0.019137 | 0.019137 | 0.019137 | 0.0 | 0.14 Other | | 0.8677 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686366 -3.2106398 -3.2106398 4.4265675 -0.83676151 0.20022592 13.916238 -3.2106398 0 686400 -3.2107139 -3.2107139 -0.92880964 -1.2168452 -0.15927427 -1.4103095 -3.2107139 0 686500 -3.2107181 -3.2107181 0.13002268 -0.038138065 0.070870722 0.35733539 -3.2107181 0 686600 -3.2107187 -3.2107187 -0.091040474 -0.2000649 -0.097484806 0.024428279 -3.2107187 0 686700 -3.2107189 -3.2107189 0.0062710941 0.069882846 0.11956551 -0.17063507 -3.2107189 0 686800 -3.2107192 -3.2107192 0.0087187128 0.012936412 0.0057275361 0.0074921907 -3.2107192 0 686900 -3.2107192 -3.2107192 -0.00043017834 0.00082411706 0.00066742722 -0.0027820793 -3.2107192 0 687000 -3.2107192 -3.2107192 -0.00015073355 -0.00044954372 -0.00017585254 0.00017319562 -3.2107192 0 687073 -3.2107192 -3.2107192 2.6122705e-07 -6.2566746e-08 3.7109056e-07 4.7515734e-07 -3.2107192 0 Loop time of 7.7568 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 = -3.21063975291 -3.21071920816 -3.21071920816 Force two-norm initial, final = 0.0207573 2.00053e-08 Force max component initial, final = 0.0201275 4.21047e-09 Final line search alpha, max atom move = 0.5 2.10524e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.89 | 6.89 | 6.89 | 0.0 | 88.83 Neigh | 0.057607 | 0.057607 | 0.057607 | 0.0 | 0.74 Comm | 0.2524 | 0.2524 | 0.2524 | 0.0 | 3.25 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.017986 | 0.017986 | 0.017986 | 0.0 | 0.23 Other | | 0.5385 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687073 -3.2098386 -3.2098386 3.3293928 -0.67296472 0.15327547 10.507868 -3.2098386 0 687100 -3.2098793 -3.2098793 0.089062295 0.33759157 -0.0030577589 -0.067346922 -3.2098793 0 687200 -3.2098842 -3.2098842 -0.14236593 -0.17757751 -0.20868239 -0.040837881 -3.2098842 0 687300 -3.2098846 -3.2098846 -0.10002127 -0.089107149 0.031473505 -0.24243018 -3.2098846 0 687400 -3.2098847 -3.2098847 0.016989126 0.03316461 0.049611619 -0.03180885 -3.2098847 0 687500 -3.2098848 -3.2098848 -0.026136901 -0.032198122 -0.00049314127 -0.045719441 -3.2098848 0 687600 -3.2098848 -3.2098848 0.0024883588 0.0013148029 0.0024442891 0.0037059846 -3.2098848 0 687700 -3.2098848 -3.2098848 -0.008530584 -0.0070882771 -0.0076294094 -0.010874066 -3.2098848 0 687800 -3.2098848 -3.2098848 -0.00054261646 -0.0014585129 -0.00070616302 0.00053682656 -3.2098848 0 687900 -3.2098848 -3.2098848 -7.3538806e-05 -9.6267545e-05 -5.8687345e-05 -6.5661528e-05 -3.2098848 0 688000 -3.2098848 -3.2098848 -6.8588532e-06 5.0107926e-06 -8.9664468e-06 -1.6620905e-05 -3.2098848 0 688100 -3.2098848 -3.2098848 2.6152539e-07 2.3899481e-06 7.8754768e-07 -2.3929196e-06 -3.2098848 0 688130 -3.2098848 -3.2098848 -3.0516117e-09 1.8582772e-10 -3.8064368e-09 -5.5342259e-09 -3.2098848 0 Loop time of 11.3961 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 = -3.20983855192 -3.20988476497 -3.20988476497 Force two-norm initial, final = 0.0156757 4.44989e-10 Force max component initial, final = 0.0152031 1.1316e-10 Final line search alpha, max atom move = 0.5 5.658e-11 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.187 | 10.187 | 10.187 | 0.0 | 89.39 Neigh | 0.035607 | 0.035607 | 0.035607 | 0.0 | 0.31 Comm | 0.20431 | 0.20431 | 0.20431 | 0.0 | 1.79 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.018769 | 0.018769 | 0.018769 | 0.0 | 0.16 Other | | 0.9499 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688130 -3.2092857 -3.2092857 2.2911229 -0.48681455 0.10982916 7.250354 -3.2092857 0 688200 -3.2093065 -3.2093065 0.36287388 0.68021104 0.18834781 0.22006278 -3.2093065 0 688300 -3.209308 -3.209308 0.10894219 -0.13679909 0.25409753 0.20952811 -3.209308 0 688400 -3.2093082 -3.2093082 -0.006912122 0.040751448 0.0078155614 -0.069303375 -3.2093082 0 688500 -3.2093083 -3.2093083 0.0024912754 -0.00558876 0.012538803 0.00052378264 -3.2093083 0 688600 -3.2093083 -3.2093083 0.00030496308 -0.010325001 0.0060510218 0.0051888686 -3.2093083 0 688700 -3.2093083 -3.2093083 -0.0037144211 -0.0046538448 -0.0030151994 -0.0034742192 -3.2093083 0 688800 -3.2093083 -3.2093083 5.2724127e-05 0.00028697493 -0.0003320579 0.00020325535 -3.2093083 0 688900 -3.2093083 -3.2093083 -0.0006926216 -1.7665378e-05 -0.00075928899 -0.0013009104 -3.2093083 0 689000 -3.2093083 -3.2093083 7.862436e-06 6.054844e-06 1.1178898e-05 6.3535662e-06 -3.2093083 0 689100 -3.2093083 -3.2093083 -2.5581358e-08 -4.567617e-08 -4.6194296e-08 1.5126391e-08 -3.2093083 0 689133 -3.2093083 -3.2093083 -2.5263447e-08 -9.4774125e-08 -5.1318382e-08 7.0302166e-08 -3.2093083 0 Loop time of 10.8491 on 1 procs for 1003 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20928571899 -3.20930826053 -3.20930826053 Force two-norm initial, final = 0.0108193 2.37639e-10 Force max component initial, final = 0.0104928 1.37185e-10 Final line search alpha, max atom move = 1 1.37185e-10 Iterations, force evaluations = 1003 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8767 | 9.8767 | 9.8767 | 0.0 | 91.04 Neigh | 0.019408 | 0.019408 | 0.019408 | 0.0 | 0.18 Comm | 0.28007 | 0.28007 | 0.28007 | 0.0 | 2.58 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.002399 | 0.002399 | 0.002399 | 0.0 | 0.02 Other | | 0.6702 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689133 -3.2089674 -3.2089674 1.3218651 -0.27909067 0.068468575 4.1762173 -3.2089674 0 689200 -3.2089749 -3.2089749 -0.020952096 -0.083423623 0.19750322 -0.17693589 -3.2089749 0 689300 -3.2089751 -3.2089751 -0.007349319 -0.013019371 -0.0082177202 -0.00081086541 -3.2089751 0 689400 -3.2089751 -3.2089751 0.0026384357 0.0027230108 0.0025060087 0.0026862875 -3.2089751 0 689500 -3.2089751 -3.2089751 -0.0016175092 -0.00044751967 -0.0024718247 -0.0019331833 -3.2089751 0 689518 -3.2089751 -3.2089751 -3.1476869e-06 -1.4035532e-05 2.233942e-05 -1.7746948e-05 -3.2089751 0 Loop time of 4.11767 on 1 procs for 385 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 = -3.20896744191 -3.20897506403 -3.20897506403 Force two-norm initial, final = 0.00623197 2.49038e-07 Force max component initial, final = 0.006045 5.01505e-08 Final line search alpha, max atom move = 0.5 2.50752e-08 Iterations, force evaluations = 385 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.683 | 3.683 | 3.683 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068056 | 0.068056 | 0.068056 | 0.0 | 1.65 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.02 Other | | 0.3655 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689518 -3.2088755 -3.2088755 0.39013229 -0.080346844 0.016270271 1.2344734 -3.2088755 0 689600 -3.2088762 -3.2088762 0.023465025 -0.019704045 0.027035992 0.063063129 -3.2088762 0 689700 -3.2088762 -3.2088762 -0.00065212959 0.012939542 0.0028746754 -0.017770607 -3.2088762 0 689800 -3.2088762 -3.2088762 -0.001103382 -0.0010482955 -0.0056525058 0.0033906553 -3.2088762 0 689900 -3.2088762 -3.2088762 -0.0010942863 0.00040928074 -0.0011194281 -0.0025727115 -3.2088762 0 690000 -3.2088762 -3.2088762 -0.00023053823 -0.00012331148 -0.00013611668 -0.00043218654 -3.2088762 0 690100 -3.2088762 -3.2088762 -2.8334484e-05 -0.00018139713 2.9441912e-05 6.6951763e-05 -3.2088762 0 690113 -3.2088762 -3.2088762 0.00013528545 4.8314592e-05 0.00010663799 0.00025090375 -3.2088762 0 Loop time of 6.41085 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20887550875 -3.20887618391 -3.20887618391 Force two-norm initial, final = 0.00184145 4.80405e-07 Force max component initial, final = 0.00178707 3.63219e-07 Final line search alpha, max atom move = 1 3.63219e-07 Iterations, force evaluations = 595 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7309 | 5.7309 | 5.7309 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19249 | 0.19249 | 0.19249 | 0.0 | 3.00 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.021626 | 0.021626 | 0.021626 | 0.0 | 0.34 Other | | 0.4656 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690113 -3.2090078 -3.2090078 -0.51111542 0.11448583 -0.029787241 -1.6180448 -3.2090078 0 690200 -3.2090089 -3.2090089 0.14321865 0.079914291 0.21013208 0.13960956 -3.2090089 0 690300 -3.2090089 -3.2090089 0.0078853357 0.0068588679 -0.0021524382 0.018949577 -3.2090089 0 690400 -3.2090089 -3.2090089 -8.4773493e-05 -0.002614219 -0.00090515694 0.0032650555 -3.2090089 0 690466 -3.2090089 -3.2090089 -1.3500666e-05 5.2669637e-07 -2.6688589e-07 -4.0761809e-05 -3.2090089 0 Loop time of 3.81415 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 = -3.20900775479 -3.20900894874 -3.20900894874 Force two-norm initial, final = 0.0024157 1.06693e-07 Force max component initial, final = 0.00234243 5.90102e-08 Final line search alpha, max atom move = 0.5 2.95051e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4952 | 3.4952 | 3.4952 | 0.0 | 91.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10321 | 0.10321 | 0.10321 | 0.0 | 2.71 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.02 Other | | 0.2148 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 690466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690466 -3.2093678 -3.2093678 -1.4089836 0.296177 -0.076661523 -4.4464662 -3.2093678 0 690500 -3.2093762 -3.2093762 -0.2600407 -0.041840894 -0.21597844 -0.52230277 -3.2093762 0 690600 -3.2093768 -3.2093768 -0.0060610649 -0.00075155963 -0.0082818958 -0.0091497392 -3.2093768 0 690700 -3.2093768 -3.2093768 -0.0017981562 -0.0030585923 -0.0029914395 0.0006555633 -3.2093768 0 690800 -3.2093768 -3.2093768 -0.0017325839 -2.5697853e-05 -0.00037921357 -0.0047928402 -3.2093768 0 690836 -3.2093768 -3.2093768 1.2864943e-05 -4.1900943e-05 -2.9200078e-05 0.00010969585 -3.2093768 0 Loop time of 4.03212 on 1 procs for 370 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 = -3.20936776039 -3.20937682285 -3.20937682285 Force two-norm initial, final = 0.00663366 2.79913e-07 Force max component initial, final = 0.00643682 1.58797e-07 Final line search alpha, max atom move = 0.5 7.93986e-08 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7777 | 3.7777 | 3.7777 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067689 | 0.067689 | 0.067689 | 0.0 | 1.68 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.02 Other | | 0.1856 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690836 -3.2099654 -3.2099654 -2.3037996 0.44959489 -0.12171801 -7.2392757 -3.2099654 0 690900 -3.2099894 -3.2099894 0.10409084 0.29649831 0.16293765 -0.14716343 -3.2099894 0 691000 -3.2099897 -3.2099897 -0.036273804 0.025864275 -0.032602565 -0.10208312 -3.2099897 0 691100 -3.2099898 -3.2099898 -0.017093862 -0.020174869 -0.057478134 0.026371416 -3.2099898 0 691200 -3.2099898 -3.2099898 0.01293538 0.04271916 -0.0013018345 -0.0026111837 -3.2099898 0 691300 -3.2099898 -3.2099898 0.00063612523 -0.00027573356 0.0012584021 0.00092570714 -3.2099898 0 691400 -3.2099898 -3.2099898 9.4378764e-05 0.00020415816 2.5291332e-05 5.3686795e-05 -3.2099898 0 691500 -3.2099898 -3.2099898 4.2362106e-05 1.1390814e-06 6.6101187e-05 5.984605e-05 -3.2099898 0 691542 -3.2099898 -3.2099898 -3.2645146e-08 -8.1368888e-09 -1.089643e-07 1.9165754e-08 -3.2099898 0 Loop time of 7.66768 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 = -3.20996543569 -3.20998980287 -3.20998980287 Force two-norm initial, final = 0.010797 1.5929e-08 Force max component initial, final = 0.0104785 3.21032e-09 Final line search alpha, max atom move = 0.5 1.60516e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8023 | 6.8023 | 6.8023 | 0.0 | 88.71 Neigh | 0.0015531 | 0.0015531 | 0.0015531 | 0.0 | 0.02 Comm | 0.18255 | 0.18255 | 0.18255 | 0.0 | 2.38 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.038256 | 0.038256 | 0.038256 | 0.0 | 0.50 Other | | 0.6427 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691542 -3.210816 -3.210816 -3.194909 0.5901427 -0.16171812 -10.013152 -3.210816 0 691600 -3.2108625 -3.2108625 0.26258765 -0.098339631 0.49533023 0.39077234 -3.2108625 0 691700 -3.2108633 -3.2108633 -0.1457552 -0.16933197 -0.10842659 -0.15950705 -3.2108633 0 691800 -3.2108633 -3.2108633 0.034387692 0.060841121 0.045718583 -0.0033966269 -3.2108633 0 691900 -3.2108633 -3.2108633 0.0025479676 -0.018999182 -0.022077503 0.048720588 -3.2108633 0 692000 -3.2108634 -3.2108634 0.0011501284 0.0010403326 0.0011646561 0.0012453965 -3.2108634 0 692100 -3.2108634 -3.2108634 -0.00036063647 -0.00041536832 -0.00038248723 -0.00028405385 -3.2108634 0 692200 -3.2108634 -3.2108634 0.00015505348 0.00016842811 0.00017140856 0.00012532379 -3.2108634 0 692263 -3.2108634 -3.2108634 -2.734764e-11 3.9689535e-07 -4.5005993e-07 5.3082541e-08 -3.2108634 0 Loop time of 7.89887 on 1 procs for 721 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 = -3.21081596705 -3.21086335976 -3.21086335976 Force two-norm initial, final = 0.0149327 7.04423e-09 Force max component initial, final = 0.0144907 1.49889e-09 Final line search alpha, max atom move = 0.5 7.49444e-10 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.243 | 7.243 | 7.243 | 0.0 | 91.70 Neigh | 0.019453 | 0.019453 | 0.019453 | 0.0 | 0.25 Comm | 0.18368 | 0.18368 | 0.18368 | 0.0 | 2.33 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.001776 | 0.001776 | 0.001776 | 0.0 | 0.02 Other | | 0.4507 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692263 -3.2119399 -3.2119399 -4.1045753 0.6911616 -0.20021089 -12.804677 -3.2119399 0 692300 -3.2120153 -3.2120153 -0.3982099 0.39839906 -1.8958601 0.30283134 -3.2120153 0 692400 -3.2120185 -3.2120185 0.017968432 0.026456724 0.00642557 0.021023002 -3.2120185 0 692500 -3.2120185 -3.2120185 -0.0079143456 -0.012338033 0.0016653536 -0.013070358 -3.2120185 0 692600 -3.2120185 -3.2120185 0.00058514324 0.00079011105 -0.00010569426 0.0010710129 -3.2120185 0 692700 -3.2120185 -3.2120185 5.5046161e-05 0.00012373281 4.3241198e-05 -1.8355219e-06 -3.2120185 0 692798 -3.2120185 -3.2120185 1.2803044e-05 3.6511639e-05 4.2767521e-05 -4.0870029e-05 -3.2120185 0 Loop time of 5.83699 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21193987146 -3.21201853341 -3.21201853341 Force two-norm initial, final = 0.0190922 1.03793e-07 Force max component initial, final = 0.0185253 6.1855e-08 Final line search alpha, max atom move = 1 6.1855e-08 Iterations, force evaluations = 535 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3319 | 5.3319 | 5.3319 | 0.0 | 91.35 Neigh | 0.017821 | 0.017821 | 0.017821 | 0.0 | 0.31 Comm | 0.12906 | 0.12906 | 0.12906 | 0.0 | 2.21 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 0.02 Other | | 0.3567 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692798 -3.2133616 -3.2133616 -5.0190277 0.75958625 -0.21487814 -15.601791 -3.2133616 0 692800 -3.2133672 -3.2133672 -1.8248407 -2.6625889 -2.6145868 -0.19734633 -3.2133672 0 692900 -3.2134784 -3.2134784 -0.26162017 -0.043890124 -0.38197964 -0.35899074 -3.2134784 0 693000 -3.2134798 -3.2134798 -0.074186428 0.084524164 -0.17581192 -0.13127153 -3.2134798 0 693100 -3.21348 -3.21348 0.016514067 0.12696659 -0.010580347 -0.066844042 -3.21348 0 693200 -3.21348 -3.21348 -0.037704575 -0.018806011 -0.021711743 -0.07259597 -3.21348 0 693300 -3.21348 -3.21348 0.0064562948 0.0010795348 -0.001119132 0.019408482 -3.21348 0 693400 -3.21348 -3.21348 -1.6062883e-05 3.5069167e-05 3.1087996e-05 -0.00011434581 -3.21348 0 693477 -3.21348 -3.21348 -9.9909765e-06 -1.5529046e-06 -3.4427158e-06 -2.4977309e-05 -3.21348 0 Loop time of 7.39698 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21336159115 -3.21348003009 -3.21348003009 Force two-norm initial, final = 0.023259 3.71515e-08 Force max component initial, final = 0.0225642 3.61229e-08 Final line search alpha, max atom move = 1 3.61229e-08 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7412 | 6.7412 | 6.7412 | 0.0 | 91.13 Neigh | 0.017834 | 0.017834 | 0.017834 | 0.0 | 0.24 Comm | 0.19738 | 0.19738 | 0.19738 | 0.0 | 2.67 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0016217 | 0.0016217 | 0.0016217 | 0.0 | 0.02 Other | | 0.4387 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 693477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693477 -3.2151072 -3.2151072 -5.9414227 0.75004291 -0.20886273 -18.365448 -3.2151072 0 693500 -3.2152559 -3.2152559 0.7231114 -3.3988664 1.9762207 3.5919799 -3.2152559 0 693600 -3.2152736 -3.2152736 -0.018883577 -0.0065958034 -0.098584972 0.048530045 -3.2152736 0 693700 -3.2152737 -3.2152737 -0.038024266 0.021076794 -0.060705683 -0.07444391 -3.2152737 0 693800 -3.2152737 -3.2152737 0.022015899 0.047274905 0.0094199098 0.0093528817 -3.2152737 0 693900 -3.2152737 -3.2152737 -0.0029589194 0.0060373367 -0.0012530613 -0.013661034 -3.2152737 0 694000 -3.2152737 -3.2152737 0.0056660831 0.00030620493 0.0056677206 0.011024324 -3.2152737 0 694100 -3.2152737 -3.2152737 -0.0018082469 -0.002012108 -0.0025587039 -0.00085392891 -3.2152737 0 694133 -3.2152737 -3.2152737 0.00021034669 -8.4139651e-05 0.00016940582 0.0005457739 -3.2152737 0 Loop time of 7.22317 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21510716535 -3.21527370202 -3.21527370202 Force two-norm initial, final = 0.0273748 9.02154e-07 Force max component initial, final = 0.0265498 7.88981e-07 Final line search alpha, max atom move = 1 7.88981e-07 Iterations, force evaluations = 656 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4488 | 6.4488 | 6.4488 | 0.0 | 89.28 Neigh | 0.03731 | 0.03731 | 0.03731 | 0.0 | 0.52 Comm | 0.21296 | 0.21296 | 0.21296 | 0.0 | 2.95 Output | 0.016539 | 0.016539 | 0.016539 | 0.0 | 0.23 Modify | 0.0016398 | 0.0016398 | 0.0016398 | 0.0 | 0.02 Other | | 0.506 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 694133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694133 -3.2171992 -3.2171992 -6.8570917 0.63825838 -0.16524546 -21.044288 -3.2171992 0 694200 -3.2174032 -3.2174032 -1.1392855 -0.092176889 -1.9367098 -1.3889698 -3.2174032 0 694300 -3.2174177 -3.2174177 -0.033748752 0.23399699 0.14387763 -0.47912087 -3.2174177 0 694400 -3.2174199 -3.2174199 0.01363223 -0.17184768 0.10116833 0.11157604 -3.2174199 0 694500 -3.2174206 -3.2174206 0.012011239 -0.028859891 -0.042258204 0.10715181 -3.2174206 0 694600 -3.2174207 -3.2174207 -0.0023564805 -0.0018401234 -0.011648653 0.006419335 -3.2174207 0 694700 -3.2174207 -3.2174207 -0.0032845495 -0.0058071727 -0.0063698698 0.0023233939 -3.2174207 0 694800 -3.2174207 -3.2174207 -0.0022535393 -0.0033496296 -0.0018824026 -0.0015285856 -3.2174207 0 694839 -3.2174207 -3.2174207 -2.359193e-06 -3.1200989e-06 -1.6525341e-06 -2.304946e-06 -3.2174207 0 Loop time of 7.75235 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 = -3.21719915052 -3.21742066442 -3.21742066442 Force two-norm initial, final = 0.0313633 1.70061e-07 Force max component initial, final = 0.0304074 3.94844e-08 Final line search alpha, max atom move = 0.5 1.97422e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9524 | 6.9524 | 6.9524 | 0.0 | 89.68 Neigh | 0.041277 | 0.041277 | 0.041277 | 0.0 | 0.53 Comm | 0.15038 | 0.15038 | 0.15038 | 0.0 | 1.94 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.02 Other | | 0.6063 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 694839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694839 -3.2196475 -3.2196475 -7.7234942 0.38820425 -0.04137788 -23.517309 -3.2196475 0 694900 -3.2199152 -3.2199152 -0.62977271 -0.65785471 -0.72560092 -0.5058625 -3.2199152 0 695000 -3.219925 -3.219925 -0.027351383 -0.26305177 -0.098135407 0.27913303 -3.219925 0 695100 -3.219926 -3.219926 -0.030730506 -0.080708611 -0.2808802 0.26939729 -3.219926 0 695200 -3.2199264 -3.2199264 0.25829315 0.29427468 0.206656 0.27394877 -3.2199264 0 695300 -3.2199266 -3.2199266 0.04307821 -0.0028932531 0.04289884 0.089229043 -3.2199266 0 695400 -3.2199266 -3.2199266 0.011491783 0.031721614 0.018182161 -0.015428425 -3.2199266 0 695500 -3.2199266 -3.2199266 0.0032950909 -0.00076209027 -0.0011684739 0.011815837 -3.2199266 0 695600 -3.2199266 -3.2199266 8.425711e-05 9.4692517e-05 3.0124585e-05 0.00012795423 -3.2199266 0 695700 -3.2199266 -3.2199266 1.3481739e-05 3.4309305e-05 2.0344686e-05 -1.4208773e-05 -3.2199266 0 695800 -3.2199266 -3.2199266 -5.4668701e-07 -1.9931762e-05 -8.2236478e-06 2.6515349e-05 -3.2199266 0 695896 -3.2199266 -3.2199266 8.7587859e-10 -4.800095e-09 9.8245974e-09 -2.3968666e-09 -3.2199266 0 Loop time of 11.5345 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21964749728 -3.21992657992 -3.21992657992 Force two-norm initial, final = 0.0350453 4.71957e-10 Force max component initial, final = 0.0339617 8.49435e-11 Final line search alpha, max atom move = 0.5 4.24718e-11 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.268 | 10.268 | 10.268 | 0.0 | 89.02 Neigh | 0.0038562 | 0.0038562 | 0.0038562 | 0.0 | 0.03 Comm | 0.28142 | 0.28142 | 0.28142 | 0.0 | 2.44 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.018776 | 0.018776 | 0.018776 | 0.0 | 0.16 Other | | 0.9625 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 695896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695896 -3.222433 -3.222433 -8.4472544 -0.05971045 0.19595519 -25.478008 -3.222433 0 695900 -3.2226385 -3.2226385 -5.5305767 -0.75777613 2.7161929 -18.550147 -3.2226385 0 696000 -3.2227629 -3.2227629 -1.6364511 -1.4871569 -1.2988647 -2.1233317 -3.2227629 0 696100 -3.2227636 -3.2227636 0.064257653 0.028290124 0.046630126 0.11785271 -3.2227636 0 696200 -3.2227636 -3.2227636 -0.00053840685 -0.00026024173 0.00012820338 -0.0014831822 -3.2227636 0 696300 -3.2227636 -3.2227636 -0.00032323364 0.00020147879 -0.00064164774 -0.00052953198 -3.2227636 0 696364 -3.2227636 -3.2227636 0.00027945661 0.00027560316 0.00027569536 0.0002870713 -3.2227636 0 Loop time of 5.1245 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22243298903 -3.22276359694 -3.22276359694 Force two-norm initial, final = 0.0379775 7.08454e-07 Force max component initial, final = 0.0367708 4.14327e-07 Final line search alpha, max atom move = 1 4.14327e-07 Iterations, force evaluations = 468 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3019 | 4.3019 | 4.3019 | 0.0 | 83.95 Neigh | 0.024031 | 0.024031 | 0.024031 | 0.0 | 0.47 Comm | 0.19114 | 0.19114 | 0.19114 | 0.0 | 3.73 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.00 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.02 Other | | 0.6061 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696364 -3.2254828 -3.2254828 -8.9026385 -0.76320015 0.6118076 -26.556523 -3.2254828 0 696400 -3.2258249 -3.2258249 0.38404367 0.18455597 0.76168715 0.20588789 -3.2258249 0 696500 -3.2258407 -3.2258407 -0.19155065 -0.20686551 -0.37316746 0.0053810257 -3.2258407 0 696600 -3.2258422 -3.2258422 0.032218509 0.10981309 0.068401745 -0.081559305 -3.2258422 0 696700 -3.2258429 -3.2258429 0.010548438 -0.097788818 -0.13348857 0.2629227 -3.2258429 0 696800 -3.2258443 -3.2258443 -0.026420928 -0.015928086 -0.034419775 -0.028914924 -3.2258443 0 696900 -3.2258443 -3.2258443 -0.0023435146 -0.0021149815 -0.0053901127 0.00047455049 -3.2258443 0 697000 -3.2258443 -3.2258443 -9.7410347e-05 -4.3801218e-05 -0.00027795598 2.9526153e-05 -3.2258443 0 697071 -3.2258443 -3.2258443 9.4530097e-09 -6.0984622e-07 1.1065833e-06 -4.6837801e-07 -3.2258443 0 Loop time of 7.76191 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 = -3.22548275993 -3.2258443035 -3.2258443035 Force two-norm initial, final = 0.0396278 3.00166e-08 Force max component initial, final = 0.038303 6.17169e-09 Final line search alpha, max atom move = 0.5 3.08585e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0395 | 7.0395 | 7.0395 | 0.0 | 90.69 Neigh | 0.0092573 | 0.0092573 | 0.0092573 | 0.0 | 0.12 Comm | 0.16683 | 0.16683 | 0.16683 | 0.0 | 2.15 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0016701 | 0.0016701 | 0.0016701 | 0.0 | 0.02 Other | | 0.5444 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 697071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697071 -3.2286386 -3.2286386 -8.9046008 -1.7670506 1.2694025 -26.216154 -3.2286386 0 697100 -3.2289515 -3.2289515 -3.0185364 -1.555164 -1.6547482 -5.8456969 -3.2289515 0 697200 -3.2289901 -3.2289901 0.20698715 -0.14538475 -0.19482306 0.96116926 -3.2289901 0 697300 -3.2289914 -3.2289914 0.12639937 0.0016655667 0.086968517 0.29056403 -3.2289914 0 697400 -3.2289916 -3.2289916 0.14347006 0.11488118 0.10647235 0.20905664 -3.2289916 0 697500 -3.2289917 -3.2289917 0.0054821782 0.015063929 -0.026468098 0.027850704 -3.2289917 0 697600 -3.2289917 -3.2289917 0.0049433004 0.0062807998 -0.00576278 0.014311881 -3.2289917 0 697700 -3.2289917 -3.2289917 0.0024509644 0.0018111108 0.00016057034 0.0053812122 -3.2289917 0 697800 -3.2289917 -3.2289917 -0.00069846775 0.00043439919 -0.0021318939 -0.00039790858 -3.2289917 0 697900 -3.2289917 -3.2289917 0.0001720398 -8.9028528e-06 0.0015473097 -0.0010222875 -3.2289917 0 698000 -3.2289917 -3.2289917 0.00060376145 0.00046087269 0.00043508084 0.00091533083 -3.2289917 0 698100 -3.2289917 -3.2289917 0.00043259991 0.0002572247 0.00073022417 0.00031035086 -3.2289917 0 698200 -3.2289917 -3.2289917 0.00011445178 5.7194135e-05 0.00042165519 -0.000135494 -3.2289917 0 698300 -3.2289917 -3.2289917 3.4941663e-05 5.659827e-05 4.1175275e-05 7.0514447e-06 -3.2289917 0 698400 -3.2289917 -3.2289917 8.1335189e-05 9.7808844e-05 9.6957411e-05 4.9239312e-05 -3.2289917 0 698465 -3.2289917 -3.2289917 1.7272045e-06 -1.2526909e-05 6.244593e-06 1.146393e-05 -3.2289917 0 Loop time of 15.4168 on 1 procs for 1394 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22863859953 -3.22899173501 -3.22899173501 Force two-norm initial, final = 0.0392423 2.96091e-08 Force max component initial, final = 0.0377881 1.80435e-08 Final line search alpha, max atom move = 1 1.80435e-08 Iterations, force evaluations = 1394 2781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.871 | 13.871 | 13.871 | 0.0 | 89.97 Neigh | 0.043538 | 0.043538 | 0.043538 | 0.0 | 0.28 Comm | 0.36919 | 0.36919 | 0.36919 | 0.0 | 2.39 Output | 0.016906 | 0.016906 | 0.016906 | 0.0 | 0.11 Modify | 0.035782 | 0.035782 | 0.035782 | 0.0 | 0.23 Other | | 1.081 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 698465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698465 -3.2316327 -3.2316327 -8.2051444 -3.0485062 2.2584408 -23.825368 -3.2316327 0 698500 -3.2318921 -3.2318921 0.087066744 -2.3631135 0.2988664 2.3254474 -3.2318921 0 698600 -3.2319173 -3.2319173 -0.67381739 -0.13195766 -0.44782148 -1.441673 -3.2319173 0 698700 -3.2319221 -3.2319221 0.25612526 0.069893095 0.2817411 0.41674157 -3.2319221 0 698800 -3.2319226 -3.2319226 -0.029027895 0.0066662657 0.12352788 -0.21727784 -3.2319226 0 698900 -3.2319228 -3.2319228 -0.042985013 -0.066617109 -0.072503649 0.010165719 -3.2319228 0 699000 -3.2319228 -3.2319228 0.014136451 0.023361022 0.019466767 -0.00041843615 -3.2319228 0 699100 -3.2319229 -3.2319229 -0.026792694 -0.040016546 -0.044985494 0.0046239565 -3.2319229 0 699200 -3.2319229 -3.2319229 -0.0010454738 -0.0011254838 -0.0006509458 -0.0013599918 -3.2319229 0 699300 -3.2319229 -3.2319229 -0.00059647202 -0.00062480778 -0.0004521813 -0.00071242697 -3.2319229 0 699400 -3.2319229 -3.2319229 -1.8564828e-06 -2.8077276e-07 1.7957442e-06 -7.0844198e-06 -3.2319229 0 699500 -3.2319229 -3.2319229 -6.54736e-08 1.6064714e-07 -7.9512778e-08 -2.7755516e-07 -3.2319229 0 699520 -3.2319229 -3.2319229 3.9470912e-09 2.6812977e-09 2.8033108e-09 6.3566653e-09 -3.2319229 0 Loop time of 11.6935 on 1 procs for 1055 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 = -3.23163273288 -3.23192285863 -3.23192285863 Force two-norm initial, final = 0.0359902 3.03473e-11 Force max component initial, final = 0.0343216 9.15818e-12 Final line search alpha, max atom move = 0.5 4.57909e-12 Iterations, force evaluations = 1055 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.488 | 10.488 | 10.488 | 0.0 | 89.69 Neigh | 0.072794 | 0.072794 | 0.072794 | 0.0 | 0.62 Comm | 0.40064 | 0.40064 | 0.40064 | 0.0 | 3.43 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.0027411 | 0.0027411 | 0.0027411 | 0.0 | 0.02 Other | | 0.729 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24968 ave 24968 max 24968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24968 Ave neighs/atom = 215.241 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 : 699520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699520 -3.2341024 -3.2341024 -6.6479576 -4.480905 3.5332208 -18.996189 -3.2341024 0 699600 -3.2342837 -3.2342837 -0.10863828 -0.10476436 -0.28039672 0.059246226 -3.2342837 0 699700 -3.2342845 -3.2342845 -0.0012526959 -0.0045575444 -0.0066847427 0.0074841993 -3.2342845 0 699800 -3.2342845 -3.2342845 -0.0010174233 0.00057524932 0.0016188166 -0.0052463357 -3.2342845 0 699876 -3.2342845 -3.2342845 -1.3882453e-06 -7.8123546e-06 8.2536809e-06 -4.6060622e-06 -3.2342845 0 Loop time of 4.0036 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 = -3.23410235417 -3.23428454708 -3.23428454708 Force two-norm initial, final = 0.029546 1.90344e-07 Force max component initial, final = 0.0273511 4.16111e-08 Final line search alpha, max atom move = 0.5 2.08055e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6904 | 3.6904 | 3.6904 | 0.0 | 92.18 Neigh | 0.0070071 | 0.0070071 | 0.0070071 | 0.0 | 0.18 Comm | 0.13303 | 0.13303 | 0.13303 | 0.0 | 3.32 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.02 Other | | 0.172 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 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 : 699876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699876 -3.235694 -3.235694 -4.2532294 -5.7757614 4.9566166 -11.940543 -3.235694 0 699900 -3.2357569 -3.2357569 -0.55931438 -0.8251323 0.028378004 -0.88118883 -3.2357569 0 700000 -3.2357649 -3.2357649 -0.11848851 -0.079942793 0.18411233 -0.45963506 -3.2357649 0 700100 -3.2357653 -3.2357653 0.1078027 0.18294187 0.10925765 0.031208591 -3.2357653 0 700200 -3.2357654 -3.2357654 -0.00088258038 0.024548276 -0.03001379 0.0028177727 -3.2357654 0 700300 -3.2357654 -3.2357654 -0.00069543379 -0.0029965878 -0.0023101618 0.0032204482 -3.2357654 0 700400 -3.2357654 -3.2357654 2.794436e-05 -0.00040289217 0.00058578419 -9.905894e-05 -3.2357654 0 700411 -3.2357654 -3.2357654 5.7063224e-05 -0.00013090928 6.3426454e-05 0.0002386725 -3.2357654 0 Loop time of 5.94598 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23569397899 -3.23576536062 -3.23576536062 Force two-norm initial, final = 0.0209431 4.35928e-07 Force max component initial, final = 0.0171857 3.43543e-07 Final line search alpha, max atom move = 1 3.43543e-07 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4126 | 5.4126 | 5.4126 | 0.0 | 91.03 Neigh | 0.020943 | 0.020943 | 0.020943 | 0.0 | 0.35 Comm | 0.18224 | 0.18224 | 0.18224 | 0.0 | 3.06 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.017656 | 0.017656 | 0.017656 | 0.0 | 0.30 Other | | 0.3123 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 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 : 700411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700411 -3.2362281 -3.2362281 -1.4110416 -6.603046 6.2047997 -3.8348784 -3.2362281 0 700500 -3.2362371 -3.2362371 0.093123248 0.12072613 0.15546089 0.0031827288 -3.2362371 0 700600 -3.2362373 -3.2362373 0.048358642 0.050872965 0.057251187 0.036951775 -3.2362373 0 700700 -3.2362373 -3.2362373 0.016303098 0.013894416 0.013417543 0.021597335 -3.2362373 0 700800 -3.2362373 -3.2362373 -0.0010006172 -0.0013503365 6.9652407e-05 -0.0017211675 -3.2362373 0 700900 -3.2362373 -3.2362373 -0.00015056158 -0.00015544135 -0.00027863193 -1.761147e-05 -3.2362373 0 701000 -3.2362373 -3.2362373 2.3372475e-05 -5.0215674e-05 4.3781718e-05 7.6551381e-05 -3.2362373 0 701100 -3.2362373 -3.2362373 8.4516874e-07 1.1038866e-06 1.0306121e-06 4.0100746e-07 -3.2362373 0 701115 -3.2362373 -3.2362373 -4.1977939e-09 1.4986135e-08 2.523211e-08 -5.2811627e-08 -3.2362373 0 Loop time of 7.68541 on 1 procs for 704 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 = -3.23622805841 -3.23623726462 -3.23623726462 Force two-norm initial, final = 0.0142438 1.47095e-10 Force max component initial, final = 0.00950146 7.59952e-11 Final line search alpha, max atom move = 0.5 3.79976e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9102 | 6.9102 | 6.9102 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11651 | 0.11651 | 0.11651 | 0.0 | 1.52 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.017865 | 0.017865 | 0.017865 | 0.0 | 0.23 Other | | 0.6406 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701115 -3.2358083 -3.2358083 1.2399633 -6.7839066 6.9289002 3.5748964 -3.2358083 0 701200 -3.2358165 -3.2358165 -0.10772097 -0.042805886 -0.13620229 -0.14415474 -3.2358165 0 701300 -3.2358167 -3.2358167 -0.0019467737 0.029843311 -0.01769968 -0.017983952 -3.2358167 0 701400 -3.2358167 -3.2358167 0.0034432523 0.0078991333 -0.0012222405 0.0036528643 -3.2358167 0 701500 -3.2358167 -3.2358167 -0.00030548574 0.0011156229 -0.00066743654 -0.0013646436 -3.2358167 0 701600 -3.2358167 -3.2358167 -2.9914674e-05 2.6248432e-05 -0.00014292945 2.6937e-05 -3.2358167 0 701651 -3.2358167 -3.2358167 5.4364178e-06 1.5384562e-05 2.8496438e-06 -1.9249522e-06 -3.2358167 0 Loop time of 5.84352 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23580830145 -3.23581667274 -3.23581667274 Force two-norm initial, final = 0.0149419 4.16805e-08 Force max component initial, final = 0.00996964 2.21433e-08 Final line search alpha, max atom move = 1 2.21433e-08 Iterations, force evaluations = 536 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3581 | 5.3581 | 5.3581 | 0.0 | 91.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1082 | 0.1082 | 0.1082 | 0.0 | 1.85 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.02 Other | | 0.3758 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25020 ave 25020 max 25020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25020 Ave neighs/atom = 215.69 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 : 701651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701651 -3.2347493 -3.2347493 3.2018338 -6.3167969 6.9939363 8.928362 -3.2347493 0 701700 -3.2347849 -3.2347849 -0.092097562 -0.12565337 -0.33716167 0.18652236 -3.2347849 0 701800 -3.2347869 -3.2347869 0.073166528 -0.038403367 -0.079222934 0.33712588 -3.2347869 0 701900 -3.2347869 -3.2347869 -0.0069081676 -0.015828653 -0.0012364821 -0.0036593676 -3.2347869 0 702000 -3.2347869 -3.2347869 0.007934089 0.0037325819 0.018281433 0.0017882522 -3.2347869 0 702100 -3.2347869 -3.2347869 -0.0004633836 -0.00098637699 0.00065578237 -0.0010595562 -3.2347869 0 702200 -3.2347869 -3.2347869 0.00056105681 0.00055033053 0.00073012779 0.0004027121 -3.2347869 0 702300 -3.2347869 -3.2347869 -3.4589056e-05 -0.00017456014 -0.00017374364 0.00024453661 -3.2347869 0 702355 -3.2347869 -3.2347869 3.6628357e-06 2.7352558e-05 -3.6605009e-05 2.0240959e-05 -3.2347869 0 Loop time of 7.72404 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 = -3.23474933305 -3.234786935 -3.234786935 Force two-norm initial, final = 0.0190289 1.04896e-07 Force max component initial, final = 0.0128473 5.26702e-08 Final line search alpha, max atom move = 0.5 2.63351e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9472 | 6.9472 | 6.9472 | 0.0 | 89.94 Neigh | 0.019436 | 0.019436 | 0.019436 | 0.0 | 0.25 Comm | 0.19886 | 0.19886 | 0.19886 | 0.0 | 2.57 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.050452 | 0.050452 | 0.050452 | 0.0 | 0.65 Other | | 0.5078 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702355 -3.2334037 -3.2334037 4.1993545 -5.509973 6.4752688 11.632768 -3.2334037 0 702400 -3.233461 -3.233461 0.024648124 -0.28616926 -0.049668478 0.40978211 -3.233461 0 702500 -3.2334646 -3.2334646 0.0076042704 -0.21168134 0.10425334 0.1302408 -3.2334646 0 702600 -3.2334648 -3.2334648 0.031426556 0.030228754 0.076187171 -0.012136257 -3.2334648 0 702700 -3.2334648 -3.2334648 -0.0053731405 -0.0039756367 0.00057692362 -0.012720708 -3.2334648 0 702800 -3.2334648 -3.2334648 0.0010257708 0.0025261844 0.00010608177 0.00044504626 -3.2334648 0 702900 -3.2334648 -3.2334648 8.6680789e-06 1.7574978e-05 3.3578808e-07 8.0934705e-06 -3.2334648 0 703000 -3.2334648 -3.2334648 -2.8903815e-06 1.0905112e-05 -6.232336e-06 -1.334392e-05 -3.2334648 0 703005 -3.2334648 -3.2334648 1.6566528e-05 2.7098724e-05 2.9918997e-06 1.9608961e-05 -3.2334648 0 Loop time of 7.14971 on 1 procs for 650 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23340374832 -3.23346477232 -3.23346477232 Force two-norm initial, final = 0.0212653 4.88858e-08 Force max component initial, final = 0.0167414 3.90155e-08 Final line search alpha, max atom move = 1 3.90155e-08 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4462 | 6.4462 | 6.4462 | 0.0 | 90.16 Neigh | 0.019422 | 0.019422 | 0.019422 | 0.0 | 0.27 Comm | 0.14682 | 0.14682 | 0.14682 | 0.0 | 2.05 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0014994 | 0.0014994 | 0.0014994 | 0.0 | 0.02 Other | | 0.5355 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703005 -3.2320449 -3.2320449 4.3889157 -4.4903947 5.5614443 12.095698 -3.2320449 0 703100 -3.2321095 -3.2321095 0.074129396 0.13991263 0.0053874504 0.077088108 -3.2321095 0 703200 -3.2321096 -3.2321096 -0.0017261393 0.0052842097 -0.00065547415 -0.0098071535 -3.2321096 0 703300 -3.2321096 -3.2321096 -0.0003396538 -0.0034076615 0.0023365838 5.2116298e-05 -3.2321096 0 703375 -3.2321096 -3.2321096 9.2037804e-09 1.7342062e-06 -4.9781336e-06 3.2715388e-06 -3.2321096 0 Loop time of 4.05543 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 = -3.23204488829 -3.23210955536 -3.23210955536 Force two-norm initial, final = 0.020802 7.90592e-08 Force max component initial, final = 0.0174113 1.3432e-08 Final line search alpha, max atom move = 0.5 6.71599e-09 Iterations, force evaluations = 370 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6398 | 3.6398 | 3.6398 | 0.0 | 89.75 Neigh | 0.00319 | 0.00319 | 0.00319 | 0.0 | 0.08 Comm | 0.13296 | 0.13296 | 0.13296 | 0.0 | 3.28 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.02 Other | | 0.2786 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703375 -3.2308456 -3.2308456 3.9756 -3.447762 4.455042 10.91952 -3.2308456 0 703400 -3.2308945 -3.2308945 0.11131913 -0.6853359 0.27255136 0.74674193 -3.2308945 0 703500 -3.230898 -3.230898 0.00308119 -0.0080008592 0.028385445 -0.011141016 -3.230898 0 703600 -3.2308981 -3.2308981 -0.0098893164 -0.004077866 -0.019050577 -0.0065395061 -3.2308981 0 703700 -3.2308981 -3.2308981 -2.131212e-05 -3.1770198e-05 1.1405866e-05 -4.3572027e-05 -3.2308981 0 703730 -3.2308981 -3.2308981 -5.0111905e-08 -2.0922906e-07 1.0554552e-07 -4.6652175e-08 -3.2308981 0 Loop time of 3.891 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 = -3.23084561131 -3.2308980566 -3.2308980566 Force two-norm initial, final = 0.0182212 2.74961e-08 Force max component initial, final = 0.0157217 6.85872e-09 Final line search alpha, max atom move = 0.5 3.42936e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5179 | 3.5179 | 3.5179 | 0.0 | 90.41 Neigh | 0.037238 | 0.037238 | 0.037238 | 0.0 | 0.96 Comm | 0.067055 | 0.067055 | 0.067055 | 0.0 | 1.72 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.02 Other | | 0.2679 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703730 -3.2299032 -3.2299032 3.1787044 -2.4597501 3.287865 8.7079983 -3.2299032 0 703800 -3.2299364 -3.2299364 -0.059018524 -0.3482917 0.066906946 0.10432918 -3.2299364 0 703900 -3.2299366 -3.2299366 -0.0053125353 -0.0081152539 0.0045069854 -0.012329337 -3.2299366 0 704000 -3.2299366 -3.2299366 -0.028525662 -0.022515049 -0.023040961 -0.040020978 -3.2299366 0 704100 -3.2299366 -3.2299366 -0.00059213022 -0.0009686105 -0.00077640773 -3.1372429e-05 -3.2299366 0 704200 -3.2299366 -3.2299366 -0.00019432764 -0.00024233757 -0.00019238877 -0.00014825656 -3.2299366 0 704237 -3.2299366 -3.2299366 0.00015429944 7.6972209e-05 0.00011021868 0.00027570744 -3.2299366 0 Loop time of 5.5294 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22990317185 -3.22993664805 -3.22993664805 Force two-norm initial, final = 0.0142899 4.73669e-07 Force max component initial, final = 0.0125403 3.9703e-07 Final line search alpha, max atom move = 1 3.9703e-07 Iterations, force evaluations = 507 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9855 | 4.9855 | 4.9855 | 0.0 | 90.16 Neigh | 0.019378 | 0.019378 | 0.019378 | 0.0 | 0.35 Comm | 0.12311 | 0.12311 | 0.12311 | 0.0 | 2.23 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.02 Other | | 0.4 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704237 -3.2292678 -3.2292678 2.1620575 -1.5548946 2.1299062 5.911161 -3.2292678 0 704300 -3.2292829 -3.2292829 0.061900757 -0.29991116 0.18365265 0.30196078 -3.2292829 0 704400 -3.2292834 -3.2292834 -0.10113642 -0.013220909 -0.12077993 -0.16940841 -3.2292834 0 704500 -3.2292834 -3.2292834 0.0093212618 0.014353361 0.0062536412 0.0073567837 -3.2292834 0 704600 -3.2292834 -3.2292834 -0.00094359383 -0.0012791226 -0.00029582256 -0.0012558363 -3.2292834 0 704700 -3.2292834 -3.2292834 -0.0042396966 -0.0021727421 -0.0024258707 -0.0081204772 -3.2292834 0 704800 -3.2292834 -3.2292834 -0.00021615742 -0.00015318583 -0.00032029454 -0.00017499188 -3.2292834 0 704837 -3.2292834 -3.2292834 1.8157044e-06 -3.3542851e-06 1.644633e-06 7.1567653e-06 -3.2292834 0 Loop time of 6.57132 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22926782697 -3.22928342306 -3.22928342306 Force two-norm initial, final = 0.00961266 1.64621e-08 Force max component initial, final = 0.00851404 1.03079e-08 Final line search alpha, max atom move = 1 1.03079e-08 Iterations, force evaluations = 600 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.057 | 6.057 | 6.057 | 0.0 | 92.17 Neigh | 0.017862 | 0.017862 | 0.017862 | 0.0 | 0.27 Comm | 0.14051 | 0.14051 | 0.14051 | 0.0 | 2.14 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.02 Other | | 0.3542 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704837 -3.2289629 -3.2289629 1.0488456 -0.71600407 1.0072682 2.8552726 -3.2289629 0 704900 -3.2289664 -3.2289664 0.0066481822 0.22109879 -0.071099774 -0.13005447 -3.2289664 0 705000 -3.2289666 -3.2289666 -0.041275823 0.015314602 -0.14540011 0.0062580386 -3.2289666 0 705100 -3.2289666 -3.2289666 0.0018449829 -0.0075010211 0.017002715 -0.0039667449 -3.2289666 0 705200 -3.2289666 -3.2289666 -0.0068725273 -0.0066126627 0.0035512225 -0.017556142 -3.2289666 0 705300 -3.2289666 -3.2289666 -0.00025768255 0.0019939496 -0.0043266493 0.0015596521 -3.2289666 0 705400 -3.2289666 -3.2289666 0.00052760828 0.00052501552 0.00013789613 0.00091991319 -3.2289666 0 705500 -3.2289666 -3.2289666 7.5480337e-05 0.00018933641 4.1571067e-05 -4.4664633e-06 -3.2289666 0 705548 -3.2289666 -3.2289666 7.8809287e-08 6.0651173e-06 -2.1570323e-05 1.5741633e-05 -3.2289666 0 Loop time of 7.7841 on 1 procs for 711 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 = -3.22896294094 -3.22896663853 -3.22896663853 Force two-norm initial, final = 0.0046224 4.15747e-08 Force max component initial, final = 0.00411303 3.10738e-08 Final line search alpha, max atom move = 0.5 1.55369e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9689 | 6.9689 | 6.9689 | 0.0 | 89.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18254 | 0.18254 | 0.18254 | 0.0 | 2.35 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.017978 | 0.017978 | 0.017978 | 0.0 | 0.23 Other | | 0.6144 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705548 -3.228997 -3.228997 -0.090935165 0.072486226 -0.077047516 -0.2682442 -3.228997 0 705600 -3.228997 -3.228997 0.0016842983 0.016909602 -0.0061850179 -0.0056716895 -3.228997 0 705700 -3.228997 -3.228997 0.0027549972 -0.0035983533 0.0064097762 0.0054535687 -3.228997 0 705800 -3.228997 -3.228997 -0.0007476789 -0.00057405814 -4.8127895e-05 -0.0016208507 -3.228997 0 705900 -3.228997 -3.228997 -1.6732559e-05 5.3119886e-05 -0.00013898317 3.5665608e-05 -3.228997 0 706000 -3.228997 -3.228997 3.0647969e-06 1.3134806e-05 9.6084941e-06 -1.354891e-05 -3.228997 0 706100 -3.228997 -3.228997 5.0860314e-07 8.0560966e-06 -5.2655255e-06 -1.2647617e-06 -3.228997 0 706200 -3.228997 -3.228997 3.1574138e-07 -1.1731016e-07 -1.0429625e-06 2.1074968e-06 -3.228997 0 706254 -3.228997 -3.228997 -7.1232948e-10 1.3792179e-09 -8.5599825e-09 5.0437761e-09 -3.228997 0 Loop time of 7.70807 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2289970084 -3.22899703909 -3.22899703909 Force two-norm initial, final = 0.00042703 1.60947e-10 Force max component initial, final = 0.00038643 2.75445e-11 Final line search alpha, max atom move = 0.5 1.37722e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9781 | 6.9781 | 6.9781 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14995 | 0.14995 | 0.14995 | 0.0 | 1.95 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0017157 | 0.0017157 | 0.0017157 | 0.0 | 0.02 Other | | 0.578 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706254 -3.2293688 -3.2293688 -1.2033124 0.8319961 -1.1327436 -3.3091897 -3.2293688 0 706300 -3.2293737 -3.2293737 0.016457964 -0.010598035 0.0032654172 0.056706509 -3.2293737 0 706400 -3.2293738 -3.2293738 0.0070683911 0.034599384 0.0055644172 -0.018958628 -3.2293738 0 706500 -3.2293738 -3.2293738 0.0012258957 0.00042402481 -0.0013531597 0.004606822 -3.2293738 0 706600 -3.2293738 -3.2293738 0.00010747923 3.1367022e-05 0.00018046393 0.00011060675 -3.2293738 0 706700 -3.2293738 -3.2293738 1.1880613e-05 8.4267305e-05 2.4988557e-05 -7.3614024e-05 -3.2293738 0 706800 -3.2293738 -3.2293738 -1.8347633e-05 -9.5256324e-06 -1.7135132e-05 -2.8382134e-05 -3.2293738 0 706900 -3.2293738 -3.2293738 -1.7677128e-06 -1.3245357e-05 4.269042e-06 3.6731763e-06 -3.2293738 0 706970 -3.2293738 -3.2293738 2.4186243e-09 4.0660831e-09 -3.972476e-09 7.1622659e-09 -3.2293738 0 Loop time of 7.75492 on 1 procs for 716 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 = -3.22936876802 -3.22937381943 -3.22937381943 Force two-norm initial, final = 0.00533933 2.94692e-10 Force max component initial, final = 0.00476716 5.80124e-11 Final line search alpha, max atom move = 0.5 2.90062e-11 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.02 | 7.02 | 7.02 | 0.0 | 90.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13401 | 0.13401 | 0.13401 | 0.0 | 1.73 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0017316 | 0.0017316 | 0.0017316 | 0.0 | 0.02 Other | | 0.5989 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706970 -3.2300662 -3.2300662 -2.2456468 1.6141136 -2.178015 -6.1730389 -3.2300662 0 707000 -3.2300829 -3.2300829 -0.06902536 -0.39314051 -0.30617832 0.49224275 -3.2300829 0 707100 -3.230084 -3.230084 0.0014493925 -0.00083966941 -0.0017749598 0.0069628067 -3.230084 0 707200 -3.230084 -3.230084 3.3741231e-05 -0.00033590633 -0.00078412497 0.001221255 -3.230084 0 707300 -3.230084 -3.230084 1.6442182e-05 -8.6763925e-06 -4.2040073e-05 0.00010004301 -3.230084 0 707326 -3.230084 -3.230084 -5.4635322e-08 -3.1316371e-07 1.5892226e-07 -9.6645195e-09 -3.230084 0 Loop time of 3.8756 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 = -3.23006623362 -3.23008400016 -3.23008400016 Force two-norm initial, final = 0.0100085 1.93707e-08 Force max component initial, final = 0.00889216 5.3603e-09 Final line search alpha, max atom move = 0.5 2.68015e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5254 | 3.5254 | 3.5254 | 0.0 | 90.96 Neigh | 0.0015728 | 0.0015728 | 0.0015728 | 0.0 | 0.04 Comm | 0.11569 | 0.11569 | 0.11569 | 0.0 | 2.99 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.02 Other | | 0.2319 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707326 -3.2310602 -3.2310602 -3.1379299 2.4263975 -3.2100511 -8.6301362 -3.2310602 0 707400 -3.2310937 -3.2310937 -0.28294949 -0.50143 -0.22947263 -0.11794584 -3.2310937 0 707500 -3.2310953 -3.2310953 -0.26730627 -0.14504163 -0.38509724 -0.27177994 -3.2310953 0 707600 -3.2310955 -3.2310955 -0.017197446 -0.024391025 0.01813267 -0.045333984 -3.2310955 0 707700 -3.2310955 -3.2310955 -0.037567269 -0.059455174 -0.017186291 -0.036060343 -3.2310955 0 707800 -3.2310955 -3.2310955 0.003052568 -0.0040577636 0.0025134625 0.010702005 -3.2310955 0 707900 -3.2310955 -3.2310955 0.00099645045 0.0049078899 -0.0012105614 -0.0007079772 -3.2310955 0 708000 -3.2310955 -3.2310955 -0.0012532749 -0.00081126295 -0.0017158062 -0.0012327556 -3.2310955 0 708037 -3.2310955 -3.2310955 6.1476246e-06 4.5891281e-06 6.5557837e-06 7.2979619e-06 -3.2310955 0 Loop time of 7.81304 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 = -3.23106016375 -3.23109547872 -3.23109547872 Force two-norm initial, final = 0.0141295 2.13495e-07 Force max component initial, final = 0.01243 4.22311e-08 Final line search alpha, max atom move = 0.5 2.11156e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0782 | 7.0782 | 7.0782 | 0.0 | 90.59 Neigh | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.02 Comm | 0.2405 | 0.2405 | 0.2405 | 0.0 | 3.08 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.001766 | 0.001766 | 0.001766 | 0.0 | 0.02 Other | | 0.4908 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708037 -3.2322916 -3.2322916 -3.800779 3.2852085 -4.2260041 -10.461541 -3.2322916 0 708100 -3.2323403 -3.2323403 -0.98951093 -1.3584608 -1.1447947 -0.46527727 -3.2323403 0 708200 -3.2323439 -3.2323439 0.14842218 -0.015203077 0.33804455 0.12242506 -3.2323439 0 708300 -3.2323442 -3.2323442 -0.042288128 0.016497897 -0.0099935942 -0.13336869 -3.2323442 0 708400 -3.2323443 -3.2323443 0.034680277 0.060689261 0.014927474 0.028424096 -3.2323443 0 708500 -3.2323443 -3.2323443 -0.0033817935 0.010755625 -0.020097208 -0.00080379832 -3.2323443 0 708600 -3.2323443 -3.2323443 -0.0071581682 -0.0034704523 -0.011231508 -0.0067725441 -3.2323443 0 708700 -3.2323443 -3.2323443 -0.0025703543 -0.0048455463 3.2697102e-05 -0.0028982137 -3.2323443 0 708800 -3.2323443 -3.2323443 -0.00037163755 -0.0011196801 0.0011466035 -0.001141836 -3.2323443 0 708856 -3.2323443 -3.2323443 6.6743442e-05 -0.00017820118 -9.0114961e-05 0.00046854646 -3.2323443 0 Loop time of 8.98485 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23229161371 -3.23234428339 -3.23234428339 Force two-norm initial, final = 0.0174222 7.42158e-07 Force max component initial, final = 0.015065 6.74756e-07 Final line search alpha, max atom move = 1 6.74756e-07 Iterations, force evaluations = 819 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1147 | 8.1147 | 8.1147 | 0.0 | 90.32 Neigh | 0.022553 | 0.022553 | 0.022553 | 0.0 | 0.25 Comm | 0.24201 | 0.24201 | 0.24201 | 0.0 | 2.69 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.034614 | 0.034614 | 0.034614 | 0.0 | 0.39 Other | | 0.5707 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708856 -3.233652 -3.233652 -4.086491 4.2108154 -5.1865617 -11.283727 -3.233652 0 708900 -3.233708 -3.233708 0.33571191 0.68759514 0.85545971 -0.53591912 -3.233708 0 709000 -3.2337134 -3.2337134 0.16166902 0.29743802 -0.0093727995 0.19694184 -3.2337134 0 709100 -3.233714 -3.233714 0.081725709 -0.079426834 0.12522644 0.19937752 -3.233714 0 709200 -3.2337141 -3.2337141 0.014032606 0.029167949 0.03419694 -0.021267072 -3.2337141 0 709300 -3.2337142 -3.2337142 -0.0029118624 -0.00237911 -0.0032875736 -0.0030689037 -3.2337142 0 709400 -3.2337142 -3.2337142 -0.00019696403 -8.537485e-05 -0.00012234282 -0.00038317441 -3.2337142 0 709500 -3.2337142 -3.2337142 -3.1136487e-08 2.5619932e-09 6.0596235e-08 -1.5656769e-07 -3.2337142 0 709562 -3.2337142 -3.2337142 -7.7933508e-10 1.641482e-11 -1.6481794e-09 -7.0624066e-10 -3.2337142 0 Loop time of 7.75101 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 = -3.23365197137 -3.23371415337 -3.23371415337 Force two-norm initial, final = 0.0194083 1.0053e-10 Force max component initial, final = 0.0162455 1.76425e-11 Final line search alpha, max atom move = 0.5 8.82123e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.974 | 6.974 | 6.974 | 0.0 | 89.98 Neigh | 0.022514 | 0.022514 | 0.022514 | 0.0 | 0.29 Comm | 0.13421 | 0.13421 | 0.13421 | 0.0 | 1.73 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0016835 | 0.0016835 | 0.0016835 | 0.0 | 0.02 Other | | 0.6183 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 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 : 709562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709562 -3.2349591 -3.2349591 -3.8144089 5.1606391 -6.0138751 -10.589991 -3.2349591 0 709600 -3.2350093 -3.2350093 -0.19692983 -0.71227424 0.4930318 -0.37154707 -3.2350093 0 709700 -3.2350142 -3.2350142 -0.087685085 -0.45354407 -0.10707531 0.29756412 -3.2350142 0 709800 -3.2350147 -3.2350147 -0.0632865 -0.090962492 -0.16431944 0.065422429 -3.2350147 0 709900 -3.2350148 -3.2350148 0.025161123 0.073268979 -0.003434587 0.0056489761 -3.2350148 0 710000 -3.2350148 -3.2350148 -0.0047325337 -0.0052532439 -0.0039569381 -0.004987419 -3.2350148 0 710100 -3.2350148 -3.2350148 -0.00027840744 0.00041304991 -0.0014993888 0.00025111655 -3.2350148 0 710200 -3.2350148 -3.2350148 -1.4063619e-05 1.2066216e-05 -5.3447391e-05 -8.0968114e-07 -3.2350148 0 710269 -3.2350148 -3.2350148 -4.0794296e-08 -3.1509885e-08 -6.5276858e-08 -2.5596144e-08 -3.2350148 0 Loop time of 7.7581 on 1 procs for 707 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 = -3.23495909722 -3.23501478295 -3.23501478295 Force two-norm initial, final = 0.0195089 1.12728e-09 Force max component initial, final = 0.0152433 2.12631e-10 Final line search alpha, max atom move = 0.5 1.06315e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9193 | 6.9193 | 6.9193 | 0.0 | 89.19 Neigh | 0.0061851 | 0.0061851 | 0.0061851 | 0.0 | 0.08 Comm | 0.18742 | 0.18742 | 0.18742 | 0.0 | 2.42 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0017729 | 0.0017729 | 0.0017729 | 0.0 | 0.02 Other | | 0.6431 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25043 ave 25043 max 25043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25043 Ave neighs/atom = 215.888 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 : 710269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710269 -3.235942 -3.235942 -2.7780388 6.0423956 -6.5809209 -7.7955912 -3.235942 0 710300 -3.2359715 -3.2359715 0.5477997 1.2465315 -0.48198159 0.87884919 -3.2359715 0 710400 -3.2359733 -3.2359733 -0.014441628 -0.035193846 0.0042806483 -0.012411686 -3.2359733 0 710500 -3.2359734 -3.2359734 -0.0042445852 0.022735125 -0.042267225 0.0067983449 -3.2359734 0 710600 -3.2359734 -3.2359734 0.014135215 0.010386789 0.027129798 0.0048890565 -3.2359734 0 710700 -3.2359734 -3.2359734 -0.0011572443 -0.00061192564 -0.0033311701 0.00047136291 -3.2359734 0 710800 -3.2359734 -3.2359734 0.00054357561 -0.00036632855 0.0021784928 -0.0001814374 -3.2359734 0 710884 -3.2359734 -3.2359734 -0.00065911692 -0.00052130563 -0.00066767963 -0.0007883655 -3.2359734 0 Loop time of 6.73479 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 = -3.23594203239 -3.235973388 -3.235973388 Force two-norm initial, final = 0.0173532 1.71504e-06 Force max component initial, final = 0.0112187 1.13461e-06 Final line search alpha, max atom move = 1 1.13461e-06 Iterations, force evaluations = 615 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0522 | 6.0522 | 6.0522 | 0.0 | 89.87 Neigh | 0.019393 | 0.019393 | 0.019393 | 0.0 | 0.29 Comm | 0.12962 | 0.12962 | 0.12962 | 0.0 | 1.92 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0015705 | 0.0015705 | 0.0015705 | 0.0 | 0.02 Other | | 0.5317 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710884 -3.2362644 -3.2362644 -0.83384842 6.6628258 -6.7204699 -2.4439012 -3.2362644 0 710900 -3.2362693 -3.2362693 -0.0040804349 -0.06612801 -0.0077950413 0.061681747 -3.2362693 0 711000 -3.2362697 -3.2362697 -0.066727596 -0.12811823 -0.01372895 -0.058335609 -3.2362697 0 711100 -3.2362698 -3.2362698 -0.021740687 -0.030185119 -0.013737982 -0.021298962 -3.2362698 0 711200 -3.2362698 -3.2362698 -0.0019891183 0.0055881746 -0.0065293075 -0.0050262219 -3.2362698 0 711300 -3.2362698 -3.2362698 -0.00071773432 -0.00065767088 -0.0010113412 -0.00048419091 -3.2362698 0 711400 -3.2362698 -3.2362698 -0.00054788517 -0.000540971 -0.00055519233 -0.00054749218 -3.2362698 0 711500 -3.2362698 -3.2362698 -2.5879685e-06 -3.0530193e-06 -1.496222e-06 -3.2146641e-06 -3.2362698 0 711588 -3.2362698 -3.2362698 2.150315e-08 -2.25057e-07 2.2514396e-07 6.4422488e-08 -3.2362698 0 Loop time of 7.60956 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 = -3.23626444854 -3.23626976409 -3.23626976409 Force two-norm initial, final = 0.014099 5.24245e-10 Force max component initial, final = 0.00967014 3.24028e-10 Final line search alpha, max atom move = 0.5 1.62014e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8311 | 6.8311 | 6.8311 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1984 | 0.1984 | 0.1984 | 0.0 | 2.61 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0016928 | 0.0016928 | 0.0016928 | 0.0 | 0.02 Other | | 0.5781 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711588 -3.2356225 -3.2356225 1.9505412 6.7970353 -6.2985766 5.3531651 -3.2356225 0 711600 -3.2356356 -3.2356356 0.16962929 -0.05850177 1.4342241 -0.86683448 -3.2356356 0 711700 -3.2356377 -3.2356377 -0.013639716 -0.034887232 -0.022530074 0.016498158 -3.2356377 0 711800 -3.2356377 -3.2356377 -0.0056084475 0.0016381642 -0.016010622 -0.0024528851 -3.2356377 0 711900 -3.2356377 -3.2356377 -0.00026367462 0.00098865042 -0.00048521643 -0.0012944578 -3.2356377 0 712000 -3.2356377 -3.2356377 4.9131985e-07 -5.3921922e-06 1.1984144e-05 -5.1179922e-06 -3.2356377 0 712100 -3.2356377 -3.2356377 -3.4484821e-08 3.1098795e-07 -2.0239577e-07 -2.1204665e-07 -3.2356377 0 712149 -3.2356377 -3.2356377 -7.0677042e-08 1.5547504e-07 -1.4470682e-08 -3.5303549e-07 -3.2356377 0 Loop time of 6.05108 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23562253338 -3.23563769538 -3.23563769538 Force two-norm initial, final = 0.015552 5.57057e-10 Force max component initial, final = 0.0097799 5.07947e-10 Final line search alpha, max atom move = 1 5.07947e-10 Iterations, force evaluations = 561 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3939 | 5.3939 | 5.3939 | 0.0 | 89.14 Neigh | 0.003058 | 0.003058 | 0.003058 | 0.0 | 0.05 Comm | 0.15859 | 0.15859 | 0.15859 | 0.0 | 2.62 Output | 0.016542 | 0.016542 | 0.016542 | 0.0 | 0.27 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.02 Other | | 0.4777 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712149 -3.2339049 -3.2339049 5.1372478 6.2532626 -5.3200675 14.478548 -3.2339049 0 712200 -3.2339962 -3.2339962 -0.85923119 -0.28293993 -0.95486742 -1.3398862 -3.2339962 0 712300 -3.2339978 -3.2339978 -0.11027147 0.0010118637 -0.16164527 -0.17018101 -3.2339978 0 712400 -3.2339978 -3.2339978 -0.033684854 -0.016988971 -0.025009693 -0.059055896 -3.2339978 0 712500 -3.2339978 -3.2339978 0.0061128716 0.0074786649 0.008424993 0.0024349568 -3.2339978 0 712600 -3.2339978 -3.2339978 -0.0053531212 -0.0053254494 -0.0048600128 -0.0058739012 -3.2339978 0 712664 -3.2339978 -3.2339978 -0.00015822997 -0.00028035164 -0.00056974928 0.00037541102 -3.2339978 0 Loop time of 5.53918 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23390486124 -3.23399784486 -3.23399784486 Force two-norm initial, final = 0.0246646 1.14729e-06 Force max component initial, final = 0.0208344 8.2023e-07 Final line search alpha, max atom move = 1 8.2023e-07 Iterations, force evaluations = 515 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0472 | 5.0472 | 5.0472 | 0.0 | 91.12 Neigh | 0.0030339 | 0.0030339 | 0.0030339 | 0.0 | 0.05 Comm | 0.12345 | 0.12345 | 0.12345 | 0.0 | 2.23 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.01738 | 0.01738 | 0.01738 | 0.0 | 0.31 Other | | 0.3479 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712664 -3.231293 -3.231293 8.0445856 5.0619326 -4.0088117 23.080636 -3.231293 0 712700 -3.2315041 -3.2315041 0.40211143 0.085149904 1.6803359 -0.5591515 -3.2315041 0 712800 -3.2315153 -3.2315153 -0.075714804 -0.20337954 0.080593171 -0.10435805 -3.2315153 0 712900 -3.2315158 -3.2315158 0.0037305491 0.15540887 -0.14741341 0.0031961944 -3.2315158 0 713000 -3.2315159 -3.2315159 0.0034974092 -0.0085007147 0.016369069 0.0026238736 -3.2315159 0 713100 -3.2315159 -3.2315159 -0.0072780802 -0.0068202451 -0.0064101348 -0.0086038608 -3.2315159 0 713200 -3.2315159 -3.2315159 0.00071330043 -0.00011772213 1.7001864e-05 0.0022406215 -3.2315159 0 713300 -3.2315159 -3.2315159 0.00039363019 0.0008571319 0.0011288012 -0.00080504252 -3.2315159 0 713400 -3.2315159 -3.2315159 -4.5451951e-05 9.4783779e-05 -0.00021030273 -2.0836899e-05 -3.2315159 0 713500 -3.2315159 -3.2315159 -3.6180271e-05 -1.9208188e-05 -6.3387194e-05 -2.5945431e-05 -3.2315159 0 713600 -3.2315159 -3.2315159 -5.8014514e-05 -7.1072266e-05 -5.0938861e-05 -5.2032416e-05 -3.2315159 0 713622 -3.2315159 -3.2315159 -4.9275638e-05 -9.9126118e-05 1.2344468e-05 -6.1045263e-05 -3.2315159 0 Loop time of 10.3942 on 1 procs for 958 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23129300604 -3.23151592917 -3.23151592917 Force two-norm initial, final = 0.035729 1.74476e-07 Force max component initial, final = 0.0332209 1.42734e-07 Final line search alpha, max atom move = 1 1.42734e-07 Iterations, force evaluations = 958 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3686 | 9.3686 | 9.3686 | 0.0 | 90.13 Neigh | 0.023976 | 0.023976 | 0.023976 | 0.0 | 0.23 Comm | 0.31005 | 0.31005 | 0.31005 | 0.0 | 2.98 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.0022283 | 0.0022283 | 0.0022283 | 0.0 | 0.02 Other | | 0.6889 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713622 -3.2281757 -3.2281757 10.058522 3.5081428 -2.6807262 29.348151 -3.2281757 0 713700 -3.2285208 -3.2285208 0.010028395 0.0043940085 0.01157748 0.014113695 -3.2285208 0 713800 -3.2285216 -3.2285216 -0.011105969 -0.0041995596 -0.01104723 -0.018071117 -3.2285216 0 713900 -3.2285216 -3.2285216 0.00065582767 0.0039337649 0.0029404236 -0.0049067055 -3.2285216 0 714000 -3.2285216 -3.2285216 -0.00019309159 -0.00091333491 0.00015285856 0.00018120157 -3.2285216 0 714100 -3.2285216 -3.2285216 -0.00061152456 0.00013662926 -0.0011722822 -0.00079892078 -3.2285216 0 714200 -3.2285216 -3.2285216 3.0890644e-05 -4.5492815e-05 0.00017552865 -3.7363906e-05 -3.2285216 0 714300 -3.2285216 -3.2285216 2.1483231e-05 3.1821236e-05 1.1298444e-05 2.1330012e-05 -3.2285216 0 714328 -3.2285216 -3.2285216 -3.2662704e-08 -6.9801346e-08 -3.6509957e-08 8.3231922e-09 -3.2285216 0 Loop time of 7.62555 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22817567615 -3.22852158651 -3.22852158651 Force two-norm initial, final = 0.0443 1.20945e-08 Force max component initial, final = 0.042259 2.3419e-09 Final line search alpha, max atom move = 0.5 1.17095e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9271 | 6.9271 | 6.9271 | 0.0 | 90.84 Neigh | 0.054906 | 0.054906 | 0.054906 | 0.0 | 0.72 Comm | 0.1703 | 0.1703 | 0.1703 | 0.0 | 2.23 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.02 Other | | 0.4713 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714328 -3.22495 -3.22495 10.962996 1.9618153 -1.5828087 32.509983 -3.22495 0 714400 -3.2253529 -3.2253529 0.077328613 -0.32613637 0.52455133 0.033570879 -3.2253529 0 714500 -3.2253606 -3.2253606 0.29588024 0.24929331 0.41041722 0.2279302 -3.2253606 0 714600 -3.2253626 -3.2253626 0.066247859 0.23786776 0.11785539 -0.15697957 -3.2253626 0 714700 -3.225363 -3.225363 0.0062265391 0.024089927 -0.0029611547 -0.0024491546 -3.225363 0 714800 -3.225363 -3.225363 -0.0067731954 -0.0079490212 -0.0064879045 -0.0058826605 -3.225363 0 714900 -3.225363 -3.225363 2.3487309e-05 2.8194742e-05 1.9659105e-05 2.2608079e-05 -3.225363 0 714960 -3.225363 -3.225363 -4.6255989e-06 1.110031e-06 -8.322416e-06 -6.6644116e-06 -3.225363 0 Loop time of 6.84158 on 1 procs for 632 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 = -3.22495003066 -3.2253629941 -3.2253629941 Force two-norm initial, final = 0.0486693 1.67587e-08 Force max component initial, final = 0.0468362 1.19968e-08 Final line search alpha, max atom move = 0.5 5.9984e-09 Iterations, force evaluations = 632 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2568 | 6.2568 | 6.2568 | 0.0 | 91.45 Neigh | 0.03708 | 0.03708 | 0.03708 | 0.0 | 0.54 Comm | 0.14236 | 0.14236 | 0.14236 | 0.0 | 2.08 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.0015259 | 0.0015259 | 0.0015259 | 0.0 | 0.02 Other | | 0.4035 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714960 -3.2218909 -3.2218909 10.924084 0.70790157 -0.7963682 32.860719 -3.2218909 0 715000 -3.2222908 -3.2222908 -0.059941747 -0.0086780504 -0.11399359 -0.057153603 -3.2222908 0 715100 -3.2223058 -3.2223058 -0.25469453 0.041816731 -0.15125898 -0.65464135 -3.2223058 0 715200 -3.2223067 -3.2223067 0.064090559 0.066428732 0.10989535 0.015947592 -3.2223067 0 715300 -3.2223068 -3.2223068 0.0043322293 0.034086042 -0.051342126 0.030252772 -3.2223068 0 715400 -3.2223068 -3.2223068 -0.025721268 -0.0081178051 -0.015130922 -0.053915077 -3.2223068 0 715500 -3.2223068 -3.2223068 0.029039722 0.03680642 0.0078863579 0.04242639 -3.2223068 0 715600 -3.2223068 -3.2223068 -0.010196653 -0.014742887 -0.0046372217 -0.011209849 -3.2223068 0 715700 -3.2223068 -3.2223068 0.0014232577 -0.0020915635 0.0026424404 0.0037188963 -3.2223068 0 715742 -3.2223068 -3.2223068 5.5849267e-05 0.00027920299 -2.4874926e-05 -8.6780263e-05 -3.2223068 0 Loop time of 8.50864 on 1 procs for 782 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 = -3.2218909169 -3.22230682652 -3.22230682652 Force two-norm initial, final = 0.0490505 5.93409e-07 Force max component initial, final = 0.0473701 4.02789e-07 Final line search alpha, max atom move = 0.5 2.01395e-07 Iterations, force evaluations = 782 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7764 | 7.7764 | 7.7764 | 0.0 | 91.39 Neigh | 0.019385 | 0.019385 | 0.019385 | 0.0 | 0.23 Comm | 0.26799 | 0.26799 | 0.26799 | 0.0 | 3.15 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0019691 | 0.0019691 | 0.0019691 | 0.0 | 0.02 Other | | 0.4426 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715742 -3.2191409 -3.2191409 10.239498 -0.17050884 -0.29461236 31.183616 -3.2191409 0 715800 -3.2195098 -3.2195098 -0.46373585 0.44729834 0.39297946 -2.2314854 -3.2195098 0 715900 -3.2195143 -3.2195143 -0.034132732 -0.047945776 -0.06459393 0.01014151 -3.2195143 0 716000 -3.2195144 -3.2195144 0.068960858 0.064119928 -0.024976158 0.1677388 -3.2195144 0 716100 -3.2195145 -3.2195145 0.00029567629 0.00011195111 0.00042430604 0.00035077173 -3.2195145 0 716200 -3.2195145 -3.2195145 -0.0006900768 7.7263413e-05 -0.001011755 -0.0011357389 -3.2195145 0 716300 -3.2195145 -3.2195145 -1.5916313e-08 6.7438839e-08 -8.73724e-08 -2.7815378e-08 -3.2195145 0 716400 -3.2195145 -3.2195145 -5.4734416e-10 -4.2048574e-09 -3.6709434e-09 6.2337684e-09 -3.2195145 0 716500 -3.2195145 -3.2195145 -2.3656767e-12 -2.527555e-10 9.1440884e-10 -6.6875036e-10 -3.2195145 0 716509 -3.2195145 -3.2195145 1.2946575e-11 -3.9297426e-11 -3.621803e-11 1.1435518e-10 -3.2195145 0 Loop time of 8.33065 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21914093234 -3.21951445648 -3.21951445648 Force two-norm initial, final = 0.0465015 2.41709e-13 Force max component initial, final = 0.0449812 1.64948e-13 Final line search alpha, max atom move = 1 1.64948e-13 Iterations, force evaluations = 767 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4976 | 7.4976 | 7.4976 | 0.0 | 90.00 Neigh | 0.04127 | 0.04127 | 0.04127 | 0.0 | 0.50 Comm | 0.13717 | 0.13717 | 0.13717 | 0.0 | 1.65 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.001874 | 0.001874 | 0.001874 | 0.0 | 0.02 Other | | 0.6525 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 716509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716509 -3.2167526 -3.2167526 9.2028399 -0.69931501 -0.0053964525 28.313231 -3.2167526 0 716600 -3.2170615 -3.2170615 -0.16880688 -0.37887764 0.020715693 -0.14825869 -3.2170615 0 716700 -3.2170619 -3.2170619 0.0077587686 0.15868314 0.055068621 -0.19047545 -3.2170619 0 716800 -3.2170619 -3.2170619 0.00089675721 0.0014946916 -0.00057928405 0.0017748641 -3.2170619 0 716864 -3.2170619 -3.2170619 -2.3117738e-08 -1.1148325e-07 -2.3726786e-07 2.793979e-07 -3.2170619 0 Loop time of 3.89607 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 = -3.2167525832 -3.21706190105 -3.21706190105 Force two-norm initial, final = 0.04221 5.74387e-08 Force max component initial, final = 0.0408667 1.20783e-08 Final line search alpha, max atom move = 0.5 6.03916e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4328 | 3.4328 | 3.4328 | 0.0 | 88.11 Neigh | 0.004607 | 0.004607 | 0.004607 | 0.0 | 0.12 Comm | 0.13226 | 0.13226 | 0.13226 | 0.0 | 3.39 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.02 Other | | 0.3255 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 716864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716864 -3.2168763 -3.2168763 0.63531045 0.14909849 -0.21520096 1.9720338 -3.2168763 0 716900 -3.2168778 -3.2168778 -0.12436805 -0.14763522 -0.1264074 -0.09906154 -3.2168778 0 717000 -3.216878 -3.216878 -0.047281946 -0.038966533 -0.041306939 -0.061572365 -3.216878 0 717100 -3.216878 -3.216878 -0.0039494191 -0.0010589935 -0.0022118885 -0.0085773754 -3.216878 0 717200 -3.216878 -3.216878 -0.0016215392 0.00042255809 0.0021914642 -0.0074786399 -3.216878 0 717300 -3.216878 -3.216878 0.00030006115 0.00085460116 -0.0001408039 0.00018638618 -3.216878 0 717400 -3.216878 -3.216878 3.6371054e-05 0.00061727465 -0.00035672743 -0.00015143406 -3.216878 0 717500 -3.216878 -3.216878 -8.4642922e-07 -7.7225443e-08 -8.6807749e-07 -1.5939847e-06 -3.216878 0 717570 -3.216878 -3.216878 8.9490519e-10 5.1901185e-10 -1.0672777e-09 3.2329814e-09 -3.216878 0 Loop time of 7.68941 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21687629181 -3.21687799019 -3.21687799019 Force two-norm initial, final = 0.00296244 8.68632e-11 Force max component initial, final = 0.0028481 1.65647e-11 Final line search alpha, max atom move = 0.5 8.28233e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9111 | 6.9111 | 6.9111 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24733 | 0.24733 | 0.24733 | 0.0 | 3.22 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.0016959 | 0.0016959 | 0.0016959 | 0.0 | 0.02 Other | | 0.529 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717570 -3.2145484 -3.2145484 8.0166292 -0.92383998 0.10584627 24.867881 -3.2145484 0 717600 -3.2147777 -3.2147777 0.10617034 -0.40135888 0.97751479 -0.2576449 -3.2147777 0 717700 -3.2147888 -3.2147888 -0.25806292 -0.02620065 -0.13262434 -0.61536376 -3.2147888 0 717800 -3.2147894 -3.2147894 -0.084749582 -0.074027293 -0.10194683 -0.078274621 -3.2147894 0 717900 -3.2147894 -3.2147894 -0.051102597 -0.063516288 -0.095164663 0.0053731595 -3.2147894 0 718000 -3.2147895 -3.2147895 -0.0028675517 -0.0024761876 -0.02345624 0.017329772 -3.2147895 0 718100 -3.2147895 -3.2147895 0.00059150427 0.00010573789 0.0019433528 -0.00027457786 -3.2147895 0 718200 -3.2147895 -3.2147895 -7.3484056e-05 -8.0122902e-05 -5.5629793e-05 -8.4699474e-05 -3.2147895 0 718277 -3.2147895 -3.2147895 2.8369108e-08 2.8460246e-08 -1.036447e-08 6.7011548e-08 -3.2147895 0 Loop time of 7.72462 on 1 procs for 707 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 = -3.21454840479 -3.21478948547 -3.21478948547 Force two-norm initial, final = 0.0370729 1.79149e-09 Force max component initial, final = 0.035917 4.2659e-10 Final line search alpha, max atom move = 0.5 2.13295e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9524 | 6.9524 | 6.9524 | 0.0 | 90.00 Neigh | 0.037219 | 0.037219 | 0.037219 | 0.0 | 0.48 Comm | 0.1666 | 0.1666 | 0.1666 | 0.0 | 2.16 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.018031 | 0.018031 | 0.018031 | 0.0 | 0.23 Other | | 0.5501 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718277 -3.2128778 -3.2128778 6.7596657 -1.0105563 0.17154743 21.118006 -3.2128778 0 718300 -3.2130428 -3.2130428 0.13173415 0.31872893 -0.090048989 0.16652252 -3.2130428 0 718400 -3.2130541 -3.2130541 0.24499699 0.32891902 0.2671865 0.13888544 -3.2130541 0 718500 -3.2130543 -3.2130543 -0.10415554 -0.18109952 -0.042428448 -0.088938646 -3.2130543 0 718600 -3.2130543 -3.2130543 0.086899118 0.10435381 0.070458887 0.085884657 -3.2130543 0 718700 -3.2130544 -3.2130544 -0.0054413177 -0.011095429 -0.0037342252 -0.0014942988 -3.2130544 0 718800 -3.2130544 -3.2130544 -0.0020515871 -0.00075162018 -0.00074204301 -0.0046610981 -3.2130544 0 718900 -3.2130544 -3.2130544 -0.00020779316 -0.00013386785 -0.00012773267 -0.00036177896 -3.2130544 0 718983 -3.2130544 -3.2130544 -5.1469789e-08 1.2711276e-05 -1.4287845e-05 1.4221604e-06 -3.2130544 0 Loop time of 7.70484 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21287775453 -3.2130543757 -3.2130543757 Force two-norm initial, final = 0.0314887 9.46323e-08 Force max component initial, final = 0.0305179 2.06564e-08 Final line search alpha, max atom move = 0.5 1.03282e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0167 | 7.0167 | 7.0167 | 0.0 | 91.07 Neigh | 0.04028 | 0.04028 | 0.04028 | 0.0 | 0.52 Comm | 0.12168 | 0.12168 | 0.12168 | 0.0 | 1.58 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.017937 | 0.017937 | 0.017937 | 0.0 | 0.23 Other | | 0.508 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 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 : 718983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718983 -3.211526 -3.211526 5.5489518 -0.95834653 0.19068131 17.41452 -3.211526 0 719000 -3.2116324 -3.2116324 -0.41397815 0.46053877 -5.6169191 3.9144459 -3.2116324 0 719100 -3.2116481 -3.2116481 -0.12043467 -0.094822772 -0.13891013 -0.12757112 -3.2116481 0 719200 -3.2116482 -3.2116482 0.03740495 0.027302049 0.085480478 -0.00056767771 -3.2116482 0 719300 -3.2116482 -3.2116482 -0.00014860874 -1.0969946e-05 -0.00070548156 0.0002706253 -3.2116482 0 719338 -3.2116482 -3.2116482 4.8387056e-07 1.1628418e-06 -9.7408689e-07 1.2628568e-06 -3.2116482 0 Loop time of 3.89418 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 = -3.21152599137 -3.21164822467 -3.21164822467 Force two-norm initial, final = 0.0259709 1.21652e-07 Force max component initial, final = 0.0251782 3.13824e-08 Final line search alpha, max atom move = 0.5 1.56912e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3692 | 3.3692 | 3.3692 | 0.0 | 86.52 Neigh | 0.053591 | 0.053591 | 0.053591 | 0.0 | 1.38 Comm | 0.12013 | 0.12013 | 0.12013 | 0.0 | 3.08 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.02 Other | | 0.3502 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4778 ave 4778 max 4778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719338 -3.2104654 -3.2104654 4.4019321 -0.82818974 0.18006753 13.853919 -3.2104654 0 719400 -3.2105386 -3.2105386 -0.18872938 0.5781054 -0.16600692 -0.97828663 -3.2105386 0 719500 -3.2105433 -3.2105433 0.035873985 -0.11597758 -0.33344895 0.55704849 -3.2105433 0 719600 -3.210544 -3.210544 0.02050074 -0.068606504 0.13824205 -0.0081333298 -3.210544 0 719700 -3.2105442 -3.2105442 0.075496851 -0.092410705 0.13191629 0.18698496 -3.2105442 0 719800 -3.2105442 -3.2105442 0.009063978 -0.010173494 0.016692829 0.020672599 -3.2105442 0 719900 -3.2105442 -3.2105442 6.7254565e-05 1.9194328e-05 1.9724513e-06 0.00018059692 -3.2105442 0 719925 -3.2105442 -3.2105442 -4.7277844e-05 -9.9139741e-05 4.4794314e-05 -8.7488105e-05 -3.2105442 0 Loop time of 6.43244 on 1 procs for 587 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21046539947 -3.21054420413 -3.21054420413 Force two-norm initial, final = 0.0206631 2.05279e-07 Force max component initial, final = 0.0200385 1.43448e-07 Final line search alpha, max atom move = 1 1.43448e-07 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7877 | 5.7877 | 5.7877 | 0.0 | 89.98 Neigh | 0.071449 | 0.071449 | 0.071449 | 0.0 | 1.11 Comm | 0.22626 | 0.22626 | 0.22626 | 0.0 | 3.52 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.017751 | 0.017751 | 0.017751 | 0.0 | 0.28 Other | | 0.329 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 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 : 719925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719925 -3.2096718 -3.2096718 3.3055471 -0.66876179 0.13851201 10.446891 -3.2096718 0 720000 -3.2097162 -3.2097162 -0.26261358 -0.10856345 -0.017875707 -0.66140159 -3.2097162 0 720100 -3.2097174 -3.2097174 -0.0057019308 -0.095355073 -0.043514687 0.12176397 -3.2097174 0 720200 -3.2097175 -3.2097175 0.02786537 0.062974549 0.039440011 -0.018818449 -3.2097175 0 720300 -3.2097175 -3.2097175 -0.0023277713 0.013958797 -0.010453761 -0.01048835 -3.2097175 0 720400 -3.2097175 -3.2097175 0.0072088155 -0.0011015216 0.016089399 0.0066385696 -3.2097175 0 720500 -3.2097175 -3.2097175 -0.0019264713 -0.0039053142 -0.00010674957 -0.0017673502 -3.2097175 0 720600 -3.2097175 -3.2097175 0.00037732951 0.00022898816 0.00056390261 0.00033909776 -3.2097175 0 720629 -3.2097175 -3.2097175 2.0192952e-05 3.8066658e-06 3.9213064e-05 1.7559127e-05 -3.2097175 0 Loop time of 7.64259 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 = -3.20967183051 -3.20971751338 -3.20971751338 Force two-norm initial, final = 0.0155842 9.14809e-08 Force max component initial, final = 0.0151157 5.67512e-08 Final line search alpha, max atom move = 0.5 2.83756e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7675 | 6.7675 | 6.7675 | 0.0 | 88.55 Neigh | 0.035764 | 0.035764 | 0.035764 | 0.0 | 0.47 Comm | 0.25197 | 0.25197 | 0.25197 | 0.0 | 3.30 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0016947 | 0.0016947 | 0.0016947 | 0.0 | 0.02 Other | | 0.5854 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720629 -3.2091251 -3.2091251 2.2789293 -0.4734799 0.1051282 7.2051396 -3.2091251 0 720700 -3.2091456 -3.2091456 -0.051317313 0.17942464 -0.43762397 0.10424739 -3.2091456 0 720800 -3.2091471 -3.2091471 0.078661247 0.13599714 0.2943958 -0.1944092 -3.2091471 0 720900 -3.2091473 -3.2091473 -0.037807591 -0.080446679 -0.060835698 0.027859603 -3.2091473 0 721000 -3.2091473 -3.2091473 -0.016292488 -0.048274018 -0.018611584 0.018008138 -3.2091473 0 721100 -3.2091473 -3.2091473 -0.0096858264 -0.015985452 -0.010919541 -0.0021524867 -3.2091473 0 721200 -3.2091473 -3.2091473 -8.6746187e-05 -9.0304535e-05 -6.63956e-05 -0.00010353843 -3.2091473 0 721300 -3.2091473 -3.2091473 -4.3586252e-05 -4.2521484e-05 -1.8960027e-05 -6.9277246e-05 -3.2091473 0 721330 -3.2091473 -3.2091473 -8.0753646e-06 -9.2777602e-06 -1.1200071e-05 -3.7482622e-06 -3.2091473 0 Loop time of 7.65017 on 1 procs for 701 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20912506848 -3.20914733173 -3.20914733173 Force two-norm initial, final = 0.0107502 2.74739e-08 Force max component initial, final = 0.0104279 1.62125e-08 Final line search alpha, max atom move = 1 1.62125e-08 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8147 | 6.8147 | 6.8147 | 0.0 | 89.08 Neigh | 0.003088 | 0.003088 | 0.003088 | 0.0 | 0.04 Comm | 0.18291 | 0.18291 | 0.18291 | 0.0 | 2.39 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0017657 | 0.0017657 | 0.0017657 | 0.0 | 0.02 Other | | 0.6474 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721330 -3.2088114 -3.2088114 1.3008716 -0.27775993 0.057387654 4.1229872 -3.2088114 0 721400 -3.2088186 -3.2088186 0.021509305 -0.036478204 0.082041009 0.018965112 -3.2088186 0 721500 -3.2088188 -3.2088188 0.026563303 0.078642072 -0.029479795 0.030527632 -3.2088188 0 721600 -3.2088188 -3.2088188 0.0067918432 0.0039141328 0.01062895 0.0058324471 -3.2088188 0 721700 -3.2088189 -3.2088189 0.0053204459 0.0054905477 0.0042835468 0.0061872433 -3.2088189 0 721800 -3.2088189 -3.2088189 -2.4655957e-05 -8.4280173e-05 0.00036941572 -0.00035910342 -3.2088189 0 721844 -3.2088189 -3.2088189 -0.00014796705 -0.00023485583 -0.00011285247 -9.6192868e-05 -3.2088189 0 Loop time of 5.59842 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20881142387 -3.20881887021 -3.20881887021 Force two-norm initial, final = 0.00615292 4.02616e-07 Force max component initial, final = 0.00596827 3.40005e-07 Final line search alpha, max atom move = 1 3.40005e-07 Iterations, force evaluations = 514 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1186 | 5.1186 | 5.1186 | 0.0 | 91.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17312 | 0.17312 | 0.17312 | 0.0 | 3.09 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.02 Other | | 0.3053 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721844 -3.2087227 -3.2087227 0.37802218 -0.077207638 0.014044128 1.19723 -3.2087227 0 721900 -3.2087232 -3.2087232 -2.5801993e-06 0.012681234 -0.074380872 0.061691897 -3.2087232 0 722000 -3.2087233 -3.2087233 0.018012555 0.046525079 0.014357838 -0.0068452518 -3.2087233 0 722100 -3.2087233 -3.2087233 -0.0052463124 -0.0038572731 -0.0071932446 -0.0046884195 -3.2087233 0 722200 -3.2087233 -3.2087233 9.6158193e-05 -0.0024509756 0.0041779786 -0.0014385285 -3.2087233 0 722300 -3.2087233 -3.2087233 -2.9123602e-05 -0.0012728737 4.893364e-05 0.0011365693 -3.2087233 0 722400 -3.2087233 -3.2087233 -0.00036593344 7.0262167e-05 -0.001283836 0.00011577351 -3.2087233 0 722500 -3.2087233 -3.2087233 -0.00010640722 1.0167473e-05 0.0011346689 -0.0014640581 -3.2087233 0 722551 -3.2087233 -3.2087233 -3.4224043e-06 -2.4925232e-06 -6.009479e-06 -1.7652109e-06 -3.2087233 0 Loop time of 7.66354 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 = -3.20872265721 -3.20872329189 -3.20872329189 Force two-norm initial, final = 0.00178577 2.07234e-07 Force max component initial, final = 0.00173325 3.83559e-08 Final line search alpha, max atom move = 0.5 1.9178e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8614 | 6.8614 | 6.8614 | 0.0 | 89.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18225 | 0.18225 | 0.18225 | 0.0 | 2.38 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.0016778 | 0.0016778 | 0.0016778 | 0.0 | 0.02 Other | | 0.618 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722551 -3.2088567 -3.2088567 -0.51722313 0.11529228 -0.028125252 -1.6388364 -3.2088567 0 722600 -3.2088579 -3.2088579 -0.031365244 -0.024187561 0.017021976 -0.086930148 -3.2088579 0 722700 -3.208858 -3.208858 0.0014733529 0.012160887 0.0044256259 -0.012166455 -3.208858 0 722800 -3.208858 -3.208858 0.0018137646 0.0021315913 0.0032872691 2.243344e-05 -3.208858 0 722900 -3.208858 -3.208858 9.1382006e-05 0.00012158511 6.9348253e-05 8.3212658e-05 -3.208858 0 722907 -3.208858 -3.208858 -4.454487e-07 -3.3993452e-07 -6.0881863e-07 -3.8759295e-07 -3.208858 0 Loop time of 3.86802 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 = -3.20885671739 -3.2088579583 -3.2088579583 Force two-norm initial, final = 0.0024473 3.10442e-08 Force max component initial, final = 0.00237265 5.84293e-09 Final line search alpha, max atom move = 0.5 2.92147e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4868 | 3.4868 | 3.4868 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083062 | 0.083062 | 0.083062 | 0.0 | 2.15 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.02 Other | | 0.2971 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722907 -3.2092173 -3.2092173 -1.4095725 0.2945483 -0.071033459 -4.4522324 -3.2092173 0 723000 -3.2092265 -3.2092265 0.077295309 0.097670278 0.06106667 0.073148981 -3.2092265 0 723100 -3.2092265 -3.2092265 0.023374639 0.0225644 0.018697131 0.028862385 -3.2092265 0 723200 -3.2092265 -3.2092265 0.017629292 0.0091536277 0.015736848 0.0279974 -3.2092265 0 723300 -3.2092265 -3.2092265 0.000387823 0.00051481131 -0.00048763273 0.0011362904 -3.2092265 0 723400 -3.2092265 -3.2092265 -0.00027669906 -0.00012587153 -0.00015176268 -0.00055246296 -3.2092265 0 723500 -3.2092265 -3.2092265 0.00022933682 0.00013133291 0.00032048239 0.00023619515 -3.2092265 0 723600 -3.2092265 -3.2092265 -9.7277249e-05 -0.00012158608 -0.00015987451 -1.0371162e-05 -3.2092265 0 723700 -3.2092265 -3.2092265 -8.3987009e-07 8.2808842e-08 -2.316005e-06 -2.8641408e-07 -3.2092265 0 723800 -3.2092265 -3.2092265 -1.5330115e-07 -1.8418617e-07 -5.1663094e-08 -2.2405419e-07 -3.2092265 0 723859 -3.2092265 -3.2092265 -7.7833101e-10 5.1674109e-09 -2.8497352e-09 -4.6526687e-09 -3.2092265 0 Loop time of 10.2638 on 1 procs for 952 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20921734357 -3.20922647026 -3.20922647026 Force two-norm initial, final = 0.00664298 1.09676e-11 Force max component initial, final = 0.00644549 7.47991e-12 Final line search alpha, max atom move = 1 7.47991e-12 Iterations, force evaluations = 952 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3692 | 9.3692 | 9.3692 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18201 | 0.18201 | 0.18201 | 0.0 | 1.77 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.034766 | 0.034766 | 0.034766 | 0.0 | 0.34 Other | | 0.6775 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723859 -3.2098144 -3.2098144 -2.3141374 0.4354094 -0.11379324 -7.2640283 -3.2098144 0 723900 -3.2098375 -3.2098375 -0.35418152 -0.5206947 -0.65508119 0.11323133 -3.2098375 0 724000 -3.2098389 -3.2098389 -0.067203314 -0.049528985 -0.045060684 -0.10702027 -3.2098389 0 724100 -3.2098389 -3.2098389 -0.0074233618 0.016750301 0.011567343 -0.050587729 -3.2098389 0 724200 -3.2098389 -3.2098389 0.0047192425 0.0082907294 0.010476897 -0.004609899 -3.2098389 0 724266 -3.2098389 -3.2098389 0.00046784627 0.00081447039 0.00011823247 0.00047083596 -3.2098389 0 Loop time of 4.39067 on 1 procs for 407 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2098144133 -3.20983893686 -3.20983893686 Force two-norm initial, final = 0.0108318 1.63598e-06 Force max component initial, final = 0.0105148 1.17872e-06 Final line search alpha, max atom move = 1 1.17872e-06 Iterations, force evaluations = 407 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8808 | 3.8808 | 3.8808 | 0.0 | 88.39 Neigh | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.04 Comm | 0.13441 | 0.13441 | 0.13441 | 0.0 | 3.06 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.021216 | 0.021216 | 0.021216 | 0.0 | 0.48 Other | | 0.3525 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724266 -3.2106634 -3.2106634 -3.1975013 0.58328277 -0.14965013 -10.026136 -3.2106634 0 724300 -3.2107085 -3.2107085 -1.026759 -1.2256638 -1.0967894 -0.75782373 -3.2107085 0 724400 -3.2107107 -3.2107107 -0.035370685 0.028699809 -0.015889793 -0.11892207 -3.2107107 0 724500 -3.2107109 -3.2107109 0.046308556 0.047192887 0.045082821 0.046649961 -3.2107109 0 724600 -3.210711 -3.210711 -0.0063409948 -0.018600697 -0.0098044996 0.0093822128 -3.210711 0 724700 -3.210711 -3.210711 -0.0013296995 -0.00038341887 -0.0007411412 -0.0028645383 -3.210711 0 724800 -3.210711 -3.210711 0.0020915854 0.00079770769 0.0023130436 0.0031640049 -3.210711 0 724900 -3.210711 -3.210711 -0.00019817923 -0.00029948115 -0.00016207608 -0.00013298046 -3.210711 0 724972 -3.210711 -3.210711 4.2637049e-09 6.1985161e-08 -8.7905211e-08 3.8711165e-08 -3.210711 0 Loop time of 7.71127 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 = -3.21066343545 -3.21071097926 -3.21071097926 Force two-norm initial, final = 0.014951 3.88891e-09 Force max component initial, final = 0.0145101 6.21037e-10 Final line search alpha, max atom move = 0.5 3.10518e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8761 | 6.8761 | 6.8761 | 0.0 | 89.17 Neigh | 0.0032001 | 0.0032001 | 0.0032001 | 0.0 | 0.04 Comm | 0.20301 | 0.20301 | 0.20301 | 0.0 | 2.63 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.017863 | 0.017863 | 0.017863 | 0.0 | 0.23 Other | | 0.6108 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724972 -3.2117851 -3.2117851 -4.104401 0.68281139 -0.17935315 -12.816661 -3.2117851 0 725000 -3.2118579 -3.2118579 0.011399873 -0.00044169562 0.0068224914 0.027818824 -3.2118579 0 725100 -3.2118639 -3.2118639 0.00053955274 -0.043633723 0.060173512 -0.014921131 -3.2118639 0 725200 -3.2118639 -3.2118639 -0.006296885 -0.0076981512 -0.0016410912 -0.0095514127 -3.2118639 0 725300 -3.2118639 -3.2118639 0.00013680647 7.5419752e-05 0.00017602872 0.00015897095 -3.2118639 0 725400 -3.2118639 -3.2118639 -1.358644e-06 1.2181386e-05 -4.2276166e-05 2.6018849e-05 -3.2118639 0 725500 -3.2118639 -3.2118639 9.4383024e-06 9.3533207e-06 2.6637733e-05 -7.6761469e-06 -3.2118639 0 725600 -3.2118639 -3.2118639 -8.866097e-08 -2.4429225e-07 8.4296172e-09 -3.0120276e-08 -3.2118639 0 725700 -3.2118639 -3.2118639 -8.7418302e-09 -8.2209541e-09 -2.8844021e-08 1.0839484e-08 -3.2118639 0 725800 -3.2118639 -3.2118639 -1.7028333e-08 -1.0031158e-08 3.722387e-10 -4.1426078e-08 -3.2118639 0 725876 -3.2118639 -3.2118639 -2.9175452e-10 -1.0509276e-09 1.1637628e-10 5.9287785e-11 -3.2118639 0 Loop time of 9.80705 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21178507886 -3.211863942 -3.211863942 Force two-norm initial, final = 0.0191087 1.54652e-12 Force max component initial, final = 0.0185436 1.51995e-12 Final line search alpha, max atom move = 1 1.51995e-12 Iterations, force evaluations = 904 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0212 | 9.0212 | 9.0212 | 0.0 | 91.99 Neigh | 0.0015693 | 0.0015693 | 0.0015693 | 0.0 | 0.02 Comm | 0.22466 | 0.22466 | 0.22466 | 0.0 | 2.29 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.018383 | 0.018383 | 0.018383 | 0.0 | 0.19 Other | | 0.5409 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725876 -3.2132044 -3.2132044 -5.0208488 0.7417011 -0.19925214 -15.604995 -3.2132044 0 725900 -3.2133122 -3.2133122 -0.71862442 -0.30716536 -1.1463878 -0.70232011 -3.2133122 0 726000 -3.2133211 -3.2133211 -0.95337987 -1.2830449 -0.95043676 -0.62665797 -3.2133211 0 726100 -3.2133229 -3.2133229 -0.0070954893 -0.15955132 0.058719801 0.079545054 -3.2133229 0 726200 -3.2133231 -3.2133231 0.00051088483 -0.062346503 0.071275438 -0.0073962805 -3.2133231 0 726300 -3.2133232 -3.2133232 0.031137616 0.002543888 0.018266047 0.072602912 -3.2133232 0 726400 -3.2133232 -3.2133232 -0.0025940863 -0.00089012624 0.0022680872 -0.0091602198 -3.2133232 0 726500 -3.2133232 -3.2133232 2.3749568e-06 -6.8490858e-06 -3.892652e-07 1.4363222e-05 -3.2133232 0 726535 -3.2133232 -3.2133232 -2.0857792e-05 -1.9729084e-05 -2.028941e-05 -2.2554881e-05 -3.2133232 0 Loop time of 7.20094 on 1 procs for 659 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21320444491 -3.21332320604 -3.21332320604 Force two-norm initial, final = 0.023263 5.46704e-08 Force max component initial, final = 0.0225698 3.2621e-08 Final line search alpha, max atom move = 1 3.2621e-08 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4747 | 6.4747 | 6.4747 | 0.0 | 89.91 Neigh | 0.0015721 | 0.0015721 | 0.0015721 | 0.0 | 0.02 Comm | 0.26558 | 0.26558 | 0.26558 | 0.0 | 3.69 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0016334 | 0.0016334 | 0.0016334 | 0.0 | 0.02 Other | | 0.4572 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 726535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726535 -3.2149483 -3.2149483 -5.9477073 0.73015751 -0.18445347 -18.388826 -3.2149483 0 726600 -3.2151136 -3.2151136 0.40367954 -0.20162491 0.66287136 0.74979217 -3.2151136 0 726700 -3.2151155 -3.2151155 -0.0054979546 -0.017440739 0.023432653 -0.022485779 -3.2151155 0 726800 -3.2151156 -3.2151156 -0.027958684 -0.026475952 -0.096638081 0.039237982 -3.2151156 0 726900 -3.2151156 -3.2151156 0.00011614844 0.0026135843 -0.0024387807 0.0001736418 -3.2151156 0 727000 -3.2151156 -3.2151156 4.8668122e-05 4.7013894e-05 5.0540676e-05 4.8449797e-05 -3.2151156 0 727100 -3.2151156 -3.2151156 2.4015732e-05 2.3833493e-05 6.882449e-05 -2.0610786e-05 -3.2151156 0 727200 -3.2151156 -3.2151156 -1.0977749e-07 -5.749502e-08 -4.5213976e-08 -2.2662346e-07 -3.2151156 0 727239 -3.2151156 -3.2151156 -1.7649701e-08 6.2781727e-08 -7.4331161e-08 -4.139967e-08 -3.2151156 0 Loop time of 7.73872 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 = -3.21494834093 -3.21511556186 -3.21511556186 Force two-norm initial, final = 0.0274083 1.86365e-10 Force max component initial, final = 0.0265848 1.07413e-10 Final line search alpha, max atom move = 0.5 5.37067e-11 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8929 | 6.8929 | 6.8929 | 0.0 | 89.07 Neigh | 0.02096 | 0.02096 | 0.02096 | 0.0 | 0.27 Comm | 0.25245 | 0.25245 | 0.25245 | 0.0 | 3.26 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.018106 | 0.018106 | 0.018106 | 0.0 | 0.23 Other | | 0.554 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 727239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727239 -3.2170411 -3.2170411 -6.8790914 0.61415963 -0.13269549 -21.118738 -3.2170411 0 727300 -3.2172486 -3.2172486 -0.87384165 0.34563867 -0.61438732 -2.3527763 -3.2172486 0 727400 -3.2172628 -3.2172628 0.4652304 0.69843972 0.82334087 -0.12608938 -3.2172628 0 727500 -3.2172639 -3.2172639 0.01598638 -0.064748224 0.17550778 -0.06280042 -3.2172639 0 727600 -3.217264 -3.217264 -0.014725689 0.0008973277 0.062483086 -0.10755748 -3.217264 0 727700 -3.217264 -3.217264 -0.066597948 -0.068336429 -0.10219676 -0.02926066 -3.217264 0 727800 -3.217264 -3.217264 -0.0082544852 -0.007519556 -0.009467627 -0.0077762727 -3.217264 0 727900 -3.217264 -3.217264 -0.0021522796 -0.0021455109 -0.0017969121 -0.0025144157 -3.217264 0 728000 -3.217264 -3.217264 -0.00049257897 -0.00089325921 -0.0010208742 0.00043639652 -3.217264 0 728100 -3.217264 -3.217264 -2.358584e-05 0.00016091743 5.4457669e-06 -0.00023712071 -3.217264 0 728200 -3.217264 -3.217264 -7.7542527e-06 7.220441e-05 -0.00029679428 0.00020132711 -3.217264 0 728300 -3.217264 -3.217264 1.3960258e-06 9.2416547e-05 -0.00013988216 5.165369e-05 -3.217264 0 728306 -3.217264 -3.217264 6.7807541e-06 1.2443115e-05 7.1462191e-06 7.5292829e-07 -3.217264 0 Loop time of 11.654 on 1 procs for 1067 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 = -3.21704110767 -3.21726402913 -3.21726402913 Force two-norm initial, final = 0.031471 1.70621e-07 Force max component initial, final = 0.0305162 3.79709e-08 Final line search alpha, max atom move = 0.5 1.89854e-08 Iterations, force evaluations = 1067 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.628 | 10.628 | 10.628 | 0.0 | 91.19 Neigh | 0.037341 | 0.037341 | 0.037341 | 0.0 | 0.32 Comm | 0.20063 | 0.20063 | 0.20063 | 0.0 | 1.72 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.00 Modify | 0.035083 | 0.035083 | 0.035083 | 0.0 | 0.30 Other | | 0.7528 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 728306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728306 -3.2194954 -3.2194954 -7.7587768 0.35556699 -0.0072844093 -23.624613 -3.2194954 0 728400 -3.219772 -3.219772 -0.26084467 -0.034463477 -0.55727329 -0.19079726 -3.219772 0 728500 -3.2197769 -3.2197769 0.23182079 0.04500166 0.41042966 0.24003105 -3.2197769 0 728600 -3.2197772 -3.2197772 -0.067084289 -0.16385242 0.041166052 -0.078566497 -3.2197772 0 728700 -3.2197773 -3.2197773 -0.029354029 -0.035616783 -0.037661403 -0.014783902 -3.2197773 0 728800 -3.2197773 -3.2197773 -0.007813843 -0.010165754 -0.010166804 -0.0031089703 -3.2197773 0 728900 -3.2197773 -3.2197773 -0.0023168388 -0.0032591741 -0.0033462163 -0.00034512603 -3.2197773 0 729000 -3.2197773 -3.2197773 -0.00043133917 -0.0007724292 -0.00085465331 0.00033306499 -3.2197773 0 729100 -3.2197773 -3.2197773 5.7434165e-05 -7.8279803e-06 0.00026101457 -8.0884095e-05 -3.2197773 0 729200 -3.2197773 -3.2197773 1.6600967e-05 2.818189e-05 5.6680921e-06 1.5952918e-05 -3.2197773 0 729237 -3.2197773 -3.2197773 9.9835718e-06 3.4270631e-05 -9.8920625e-06 5.5721467e-06 -3.2197773 0 Loop time of 10.2128 on 1 procs for 931 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21949538442 -3.21977726407 -3.21977726407 Force two-norm initial, final = 0.0352036 5.2762e-08 Force max component initial, final = 0.034118 4.94582e-08 Final line search alpha, max atom move = 1 4.94582e-08 Iterations, force evaluations = 931 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1408 | 9.1408 | 9.1408 | 0.0 | 89.50 Neigh | 0.020154 | 0.020154 | 0.020154 | 0.0 | 0.20 Comm | 0.24275 | 0.24275 | 0.24275 | 0.0 | 2.38 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0022199 | 0.0022199 | 0.0022199 | 0.0 | 0.02 Other | | 0.8065 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 729237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729237 -3.2222968 -3.2222968 -8.5138923 -0.10103656 0.22759401 -25.668234 -3.2222968 0 729300 -3.2226216 -3.2226216 0.073033667 -0.8044691 0.26813348 0.75543662 -3.2226216 0 729400 -3.2226325 -3.2226325 0.034726313 0.011406959 0.0019906072 0.090781373 -3.2226325 0 729500 -3.2226327 -3.2226327 0.0082702944 0.012247969 0.019525391 -0.0069624768 -3.2226327 0 729600 -3.2226327 -3.2226327 0.0077151638 0.0073260918 0.0065281708 0.0092912288 -3.2226327 0 729700 -3.2226327 -3.2226327 0.0030478234 0.0043508981 0.0034657603 0.0013268117 -3.2226327 0 729749 -3.2226327 -3.2226327 -2.4360745e-05 -2.2847533e-05 7.5545155e-06 -5.7789218e-05 -3.2226327 0 Loop time of 5.64645 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 = -3.22229677431 -3.22263270425 -3.22263270425 Force two-norm initial, final = 0.0382607 1.43032e-07 Force max component initial, final = 0.0370466 8.34092e-08 Final line search alpha, max atom move = 1 8.34092e-08 Iterations, force evaluations = 512 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1188 | 5.1188 | 5.1188 | 0.0 | 90.66 Neigh | 0.089322 | 0.089322 | 0.089322 | 0.0 | 1.58 Comm | 0.14478 | 0.14478 | 0.14478 | 0.0 | 2.56 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0012331 | 0.0012331 | 0.0012331 | 0.0 | 0.02 Other | | 0.2921 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 729749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729749 -3.2253797 -3.2253797 -9.0114989 -0.81583885 0.65684921 -26.875507 -3.2253797 0 729800 -3.225741 -3.225741 0.08824205 0.24688582 -0.067014851 0.084855182 -3.225741 0 729900 -3.2257504 -3.2257504 0.0093451605 -0.021556684 0.051300269 -0.001708104 -3.2257504 0 730000 -3.2257506 -3.2257506 -0.060127545 -0.020440186 -0.1511896 -0.0087528469 -3.2257506 0 730100 -3.2257506 -3.2257506 0.00026534833 -0.00010290433 0.0010326338 -0.00013368451 -3.2257506 0 730200 -3.2257506 -3.2257506 0.00027975542 0.00012460216 0.00028470078 0.00042996331 -3.2257506 0 730300 -3.2257506 -3.2257506 1.0590163e-05 7.0844912e-05 0.00018685027 -0.00022592469 -3.2257506 0 730400 -3.2257506 -3.2257506 -2.5219589e-05 -2.900642e-05 -3.0909792e-05 -1.5742556e-05 -3.2257506 0 730455 -3.2257506 -3.2257506 -3.3817869e-10 3.8608098e-09 -4.8614959e-09 -1.3849995e-11 -3.2257506 0 Loop time of 7.72276 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 = -3.22537972242 -3.22575057275 -3.22575057275 Force two-norm initial, final = 0.0401058 6.11551e-10 Force max component initial, final = 0.0387641 1.10327e-10 Final line search alpha, max atom move = 0.5 5.51636e-11 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9657 | 6.9657 | 6.9657 | 0.0 | 90.20 Neigh | 0.0092626 | 0.0092626 | 0.0092626 | 0.0 | 0.12 Comm | 0.18653 | 0.18653 | 0.18653 | 0.0 | 2.42 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0015717 | 0.0015717 | 0.0015717 | 0.0 | 0.02 Other | | 0.5594 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 730455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730455 -3.2285958 -3.2285958 -9.0729536 -1.8351634 1.3330036 -26.716701 -3.2285958 0 730500 -3.228939 -3.228939 -0.45468505 0.65495261 -1.5525663 -0.46644144 -3.228939 0 730600 -3.2289597 -3.2289597 0.28392453 0.71380338 -0.82071254 0.95868274 -3.2289597 0 730700 -3.228963 -3.228963 -0.16917779 -0.080074724 -0.093809122 -0.33364952 -3.228963 0 730800 -3.2289632 -3.2289632 0.11627382 0.10553482 0.11829829 0.12498835 -3.2289632 0 730900 -3.2289634 -3.2289634 -0.038185263 -0.030164547 -0.016674042 -0.0677172 -3.2289634 0 731000 -3.2289634 -3.2289634 0.00046514596 0.00048477345 0.00059211727 0.00031854717 -3.2289634 0 731100 -3.2289634 -3.2289634 -0.0004996646 -0.00067283423 -0.00058195881 -0.00024420076 -3.2289634 0 731162 -3.2289634 -3.2289634 1.1683032e-07 -2.8594902e-08 2.3554787e-07 1.4353799e-07 -3.2289634 0 Loop time of 7.83721 on 1 procs for 707 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 = -3.22859577292 -3.22896336456 -3.22896336456 Force two-norm initial, final = 0.0399972 8.56991e-09 Force max component initial, final = 0.0385102 1.84272e-09 Final line search alpha, max atom move = 0.5 9.21361e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9286 | 6.9286 | 6.9286 | 0.0 | 88.41 Neigh | 0.027293 | 0.027293 | 0.027293 | 0.0 | 0.35 Comm | 0.20783 | 0.20783 | 0.20783 | 0.0 | 2.65 Output | 0.016489 | 0.016489 | 0.016489 | 0.0 | 0.21 Modify | 0.0016356 | 0.0016356 | 0.0016356 | 0.0 | 0.02 Other | | 0.6553 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24950 ave 24950 max 24950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24950 Ave neighs/atom = 215.086 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 : 731162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731162 -3.2316871 -3.2316871 -8.4718402 -3.1469244 2.3179507 -24.586547 -3.2316871 0 731200 -3.2319685 -3.2319685 -0.46295052 -1.5836399 0.28783234 -0.093044008 -3.2319685 0 731300 -3.2319925 -3.2319925 0.2331909 -0.44804469 0.50517299 0.64244441 -3.2319925 0 731400 -3.2319964 -3.2319964 -0.017503813 0.42798408 -0.15220253 -0.32829298 -3.2319964 0 731500 -3.231997 -3.231997 0.011494992 -0.11817609 0.042952321 0.10970875 -3.231997 0 731600 -3.2319971 -3.2319971 0.021424989 0.042026325 0.0068491812 0.015399461 -3.2319971 0 731700 -3.2319971 -3.2319971 2.5484861e-05 -0.0090941771 0.0076468249 0.0015238067 -3.2319971 0 731800 -3.2319971 -3.2319971 -0.0050518121 -0.001354376 -0.007843991 -0.0059570692 -3.2319971 0 731900 -3.2319971 -3.2319971 0.0068284962 0.0053836937 0.0043536561 0.010748139 -3.2319971 0 732000 -3.2319971 -3.2319971 0.00011350029 0.00020268568 -0.00019476573 0.00033258092 -3.2319971 0 732020 -3.2319971 -3.2319971 -0.00065521791 -0.00069278361 -0.00027149906 -0.0010013711 -3.2319971 0 Loop time of 9.4489 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23168710933 -3.23199710928 -3.23199710928 Force two-norm initial, final = 0.0371377 1.80143e-06 Force max component initial, final = 0.0354182 1.44271e-06 Final line search alpha, max atom move = 1 1.44271e-06 Iterations, force evaluations = 858 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.578 | 8.578 | 8.578 | 0.0 | 90.78 Neigh | 0.058077 | 0.058077 | 0.058077 | 0.0 | 0.61 Comm | 0.26761 | 0.26761 | 0.26761 | 0.0 | 2.83 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0020497 | 0.0020497 | 0.0020497 | 0.0 | 0.02 Other | | 0.5428 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24968 ave 24968 max 24968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24968 Ave neighs/atom = 215.241 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732020 -3.2342956 -3.2342956 -7.0062704 -4.6164545 3.6335733 -20.03593 -3.2342956 0 732100 -3.2344983 -3.2344983 0.18941906 0.13718326 0.71507519 -0.28400128 -3.2344983 0 732200 -3.234499 -3.234499 -0.001729676 -0.023378173 -0.0034606155 0.02164976 -3.234499 0 732300 -3.234499 -3.234499 0.00011956732 0.002523717 -0.03523731 0.033072295 -3.234499 0 732400 -3.234499 -3.234499 2.8360893e-06 0.00023461865 -0.00013230476 -9.3805621e-05 -3.234499 0 732500 -3.234499 -3.234499 2.8413116e-06 0.00027327156 -0.00015045812 -0.0001142895 -3.234499 0 732600 -3.234499 -3.234499 0.00022588547 -0.00035881278 0.00063573012 0.00040073907 -3.234499 0 732700 -3.234499 -3.234499 4.0770281e-06 7.9848826e-07 6.0567519e-06 5.3758441e-06 -3.234499 0 732763 -3.234499 -3.234499 1.067761e-06 8.8930455e-08 3.7570637e-06 -6.4271111e-07 -3.234499 0 Loop time of 8.02151 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23429563752 -3.23449902648 -3.23449902648 Force two-norm initial, final = 0.0311049 6.58823e-09 Force max component initial, final = 0.0288477 5.40652e-09 Final line search alpha, max atom move = 0.5 2.70326e-09 Iterations, force evaluations = 743 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2862 | 7.2862 | 7.2862 | 0.0 | 90.83 Neigh | 0.010032 | 0.010032 | 0.010032 | 0.0 | 0.13 Comm | 0.18787 | 0.18787 | 0.18787 | 0.0 | 2.34 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.017969 | 0.017969 | 0.017969 | 0.0 | 0.22 Other | | 0.5192 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732763 -3.236056 -3.236056 -4.6868744 -5.9781168 5.1087036 -13.19121 -3.236056 0 732800 -3.2361353 -3.2361353 -0.49363763 0.057358107 -0.28406627 -1.2542047 -3.2361353 0 732900 -3.2361419 -3.2361419 -0.027420776 0.60950622 -0.48769223 -0.20407632 -3.2361419 0 733000 -3.2361431 -3.2361431 -0.0039504475 -0.13479201 0.079714545 0.04322612 -3.2361431 0 733100 -3.2361432 -3.2361432 0.016865167 0.070205647 -0.021896197 0.0022860529 -3.2361432 0 733200 -3.2361433 -3.2361433 -0.0016141623 -0.0068740597 0.035589971 -0.033558398 -3.2361433 0 733300 -3.2361433 -3.2361433 -0.0053852653 -0.0045879221 -0.0029723804 -0.0085954932 -3.2361433 0 733400 -3.2361433 -3.2361433 -0.0015873687 -0.0056979665 0.00227202 -0.0013361597 -3.2361433 0 733500 -3.2361433 -3.2361433 -0.00012769626 -0.00074135792 -0.00094915807 0.0013074272 -3.2361433 0 733600 -3.2361433 -3.2361433 -2.0308358e-05 0.00019299533 -0.00011609837 -0.00013782203 -3.2361433 0 733700 -3.2361433 -3.2361433 -3.1984728e-06 -1.7183288e-06 -5.8190849e-06 -2.0580048e-06 -3.2361433 0 733771 -3.2361433 -3.2361433 3.3878923e-07 -5.2305565e-07 1.1267279e-06 4.1269541e-07 -3.2361433 0 Loop time of 11.1184 on 1 procs for 1008 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23605603111 -3.23614326576 -3.23614326576 Force two-norm initial, final = 0.0227352 2.02298e-09 Force max component initial, final = 0.0189851 1.62086e-09 Final line search alpha, max atom move = 1 1.62086e-09 Iterations, force evaluations = 1008 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.897 | 9.897 | 9.897 | 0.0 | 89.01 Neigh | 0.020968 | 0.020968 | 0.020968 | 0.0 | 0.19 Comm | 0.38078 | 0.38078 | 0.38078 | 0.0 | 3.42 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0023296 | 0.0023296 | 0.0023296 | 0.0 | 0.02 Other | | 0.817 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 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 : 733771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733771 -3.2367601 -3.2367601 -1.8621176 -6.8746073 6.4135565 -5.1253021 -3.2367601 0 733800 -3.2367743 -3.2367743 -0.21218397 -0.17709299 -0.01169453 -0.4477644 -3.2367743 0 733900 -3.236775 -3.236775 -0.037566598 -0.031597476 -0.021231704 -0.059870614 -3.236775 0 734000 -3.236775 -3.236775 -0.0011843105 0.00066424988 -0.001184157 -0.0030330243 -3.236775 0 734100 -3.236775 -3.236775 0.0001166581 0.00056391482 0.00020002391 -0.00041396443 -3.236775 0 734126 -3.236775 -3.236775 1.6191065e-08 5.3034925e-06 -3.0616906e-06 -2.1932287e-06 -3.236775 0 Loop time of 3.9165 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 = -3.23676009869 -3.23677504866 -3.23677504866 Force two-norm initial, final = 0.0155482 7.43581e-08 Force max component initial, final = 0.00989165 1.42306e-08 Final line search alpha, max atom move = 0.5 7.11531e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4406 | 3.4406 | 3.4406 | 0.0 | 87.85 Neigh | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.04 Comm | 0.066657 | 0.066657 | 0.066657 | 0.0 | 1.70 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.021051 | 0.021051 | 0.021051 | 0.0 | 0.54 Other | | 0.3865 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734126 -3.2364796 -3.2364796 0.87243509 -7.0715035 7.2449622 2.4438466 -3.2364796 0 734200 -3.2364851 -3.2364851 -0.01285168 -0.090403359 0.10903269 -0.057184374 -3.2364851 0 734300 -3.2364851 -3.2364851 -0.00028082386 -0.001016149 0.00045898905 -0.00028531158 -3.2364851 0 734400 -3.2364851 -3.2364851 -0.00012456411 -0.00055876267 0.00033756416 -0.00015249382 -3.2364851 0 734489 -3.2364851 -3.2364851 -9.4216731e-09 1.9687159e-06 6.7420988e-07 -2.6711908e-06 -3.2364851 0 Loop time of 3.97978 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 = -3.23647962104 -3.2364851143 -3.2364851143 Force two-norm initial, final = 0.0150175 4.0295e-08 Force max component initial, final = 0.0104236 1.07536e-08 Final line search alpha, max atom move = 0.5 5.37678e-09 Iterations, force evaluations = 363 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6632 | 3.6632 | 3.6632 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14847 | 0.14847 | 0.14847 | 0.0 | 3.73 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.02 Other | | 0.1672 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734489 -3.2355147 -3.2355147 2.9231352 -6.619323 7.3616629 8.0270658 -3.2355147 0 734500 -3.2355392 -3.2355392 -1.0425551 1.1104246 -3.5498718 -0.68821818 -3.2355392 0 734600 -3.2355455 -3.2355455 0.17444823 0.040510783 0.29874965 0.18408424 -3.2355455 0 734700 -3.235546 -3.235546 0.015175905 0.040774632 0.034508343 -0.029755259 -3.235546 0 734800 -3.235546 -3.235546 -0.030799644 -0.027965561 -0.031246639 -0.033186733 -3.235546 0 734900 -3.235546 -3.235546 0.010033445 -0.0026783526 0.0095485053 0.023230183 -3.235546 0 735000 -3.235546 -3.235546 0.0021466648 0.0046920219 0.0030603003 -0.0013123279 -3.235546 0 735055 -3.235546 -3.235546 -0.00065554787 -0.00081999021 0.000300045 -0.0014466984 -3.235546 0 Loop time of 6.22657 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23551465254 -3.23554596904 -3.23554596904 Force two-norm initial, final = 0.0186284 2.5159e-06 Force max component initial, final = 0.0115493 2.0814e-06 Final line search alpha, max atom move = 1 2.0814e-06 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5518 | 5.5518 | 5.5518 | 0.0 | 89.16 Neigh | 0.0031054 | 0.0031054 | 0.0031054 | 0.0 | 0.05 Comm | 0.15894 | 0.15894 | 0.15894 | 0.0 | 2.55 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.02 Other | | 0.5111 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 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 : 735055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735055 -3.2342224 -3.2342224 4.0346283 -5.776948 6.8433901 11.037443 -3.2342224 0 735100 -3.2342729 -3.2342729 0.29685526 -0.72412012 0.57536477 1.0393211 -3.2342729 0 735200 -3.2342775 -3.2342775 0.43570386 0.95819816 -0.024511005 0.37342444 -3.2342775 0 735300 -3.2342779 -3.2342779 -0.01057106 -0.034345629 -0.02548876 0.028121209 -3.2342779 0 735400 -3.2342779 -3.2342779 -0.010844036 -0.0020457509 -0.012829886 -0.017656471 -3.2342779 0 735500 -3.2342779 -3.2342779 0.0010274847 0.0095098835 -0.0076026523 0.001175223 -3.2342779 0 735600 -3.2342779 -3.2342779 -0.002113162 -0.0072929036 0.0034554474 -0.0025020297 -3.2342779 0 735700 -3.2342779 -3.2342779 0.00052417476 0.0011586412 -0.00015803864 0.00057192174 -3.2342779 0 735717 -3.2342779 -3.2342779 -0.00029242937 -0.00020812845 -0.00089858047 0.00022942081 -3.2342779 0 Loop time of 7.29137 on 1 procs for 662 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 = -3.23422240866 -3.23427787994 -3.23427787994 Force two-norm initial, final = 0.020939 1.37854e-06 Force max component initial, final = 0.0158828 1.29311e-06 Final line search alpha, max atom move = 1 1.29311e-06 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6906 | 6.6906 | 6.6906 | 0.0 | 91.76 Neigh | 0.0031624 | 0.0031624 | 0.0031624 | 0.0 | 0.04 Comm | 0.13109 | 0.13109 | 0.13109 | 0.0 | 1.80 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.01778 | 0.01778 | 0.01778 | 0.0 | 0.24 Other | | 0.4485 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735717 -3.2328893 -3.2328893 4.2946997 -4.7112399 5.8961708 11.699168 -3.2328893 0 735800 -3.2329498 -3.2329498 -0.09661895 0.20773635 -0.071345549 -0.42624765 -3.2329498 0 735900 -3.2329504 -3.2329504 0.023163926 -0.012479633 0.020728914 0.061242495 -3.2329504 0 736000 -3.2329504 -3.2329504 -0.013407565 -0.01482776 -0.020356646 -0.0050382887 -3.2329504 0 736100 -3.2329504 -3.2329504 0.00024944417 0.00022362312 0.00032919786 0.00019551154 -3.2329504 0 736200 -3.2329504 -3.2329504 3.2876424e-05 3.2496306e-05 3.449567e-05 3.1637296e-05 -3.2329504 0 736243 -3.2329504 -3.2329504 -0.00010879839 -0.00015598318 -7.911094e-05 -9.1301043e-05 -3.2329504 0 Loop time of 5.80963 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23288934469 -3.23295038875 -3.23295038875 Force two-norm initial, final = 0.0205888 2.84179e-07 Force max component initial, final = 0.0168384 2.24587e-07 Final line search alpha, max atom move = 1 2.24587e-07 Iterations, force evaluations = 526 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3529 | 5.3529 | 5.3529 | 0.0 | 92.14 Neigh | 0.0031672 | 0.0031672 | 0.0031672 | 0.0 | 0.05 Comm | 0.09229 | 0.09229 | 0.09229 | 0.0 | 1.59 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.02 Other | | 0.3598 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736243 -3.2317004 -3.2317004 3.9315583 -3.614608 4.7333277 10.675955 -3.2317004 0 736300 -3.2317493 -3.2317493 -0.08975356 0.20338698 -0.98164028 0.50899262 -3.2317493 0 736400 -3.2317509 -3.2317509 0.15045152 0.043764506 0.22677143 0.18081862 -3.2317509 0 736500 -3.2317509 -3.2317509 0.030876595 0.023141429 0.061385439 0.008102917 -3.2317509 0 736600 -3.2317509 -3.2317509 -0.011152148 -0.011689397 -0.0077751345 -0.013991912 -3.2317509 0 736700 -3.2317509 -3.2317509 0.0037937487 0.0058986786 0.0021347798 0.0033477878 -3.2317509 0 736735 -3.2317509 -3.2317509 -4.2367251e-05 -0.00018633014 3.0385527e-05 2.8842861e-05 -3.2317509 0 Loop time of 5.43927 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23170036804 -3.23175093814 -3.23175093814 Force two-norm initial, final = 0.0181135 3.22549e-07 Force max component initial, final = 0.015369 2.68321e-07 Final line search alpha, max atom move = 0.5 1.34161e-07 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8748 | 4.8748 | 4.8748 | 0.0 | 89.62 Neigh | 0.021018 | 0.021018 | 0.021018 | 0.0 | 0.39 Comm | 0.10667 | 0.10667 | 0.10667 | 0.0 | 1.96 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.02 Other | | 0.4354 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 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 : 736735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736735 -3.2307614 -3.2307614 3.1540603 -2.5861575 3.4953709 8.5529676 -3.2307614 0 736800 -3.2307937 -3.2307937 -0.062928642 -0.027467418 -0.15748183 -0.0038366823 -3.2307937 0 736900 -3.2307939 -3.2307939 0.025455855 0.061721329 0.026614144 -0.011967907 -3.2307939 0 737000 -3.2307939 -3.2307939 0.0033597484 -8.5407012e-06 -0.011208456 0.021296242 -3.2307939 0 737100 -3.2307939 -3.2307939 0.00057527175 0.00043239197 0.00091187352 0.00038154976 -3.2307939 0 737200 -3.2307939 -3.2307939 -0.00013061504 1.6163416e-05 -0.00022905571 -0.00017895283 -3.2307939 0 737300 -3.2307939 -3.2307939 -2.0194581e-06 5.1522828e-07 -1.0915653e-05 4.34205e-06 -3.2307939 0 737360 -3.2307939 -3.2307939 -6.8627261e-07 -1.6389089e-06 -9.5016457e-08 -3.2489245e-07 -3.2307939 0 Loop time of 6.85402 on 1 procs for 625 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 = -3.23076140344 -3.23079393969 -3.23079393969 Force two-norm initial, final = 0.0142318 2.74692e-09 Force max component initial, final = 0.0123153 2.36038e-09 Final line search alpha, max atom move = 1 2.36038e-09 Iterations, force evaluations = 625 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1019 | 6.1019 | 6.1019 | 0.0 | 89.03 Neigh | 0.019371 | 0.019371 | 0.019371 | 0.0 | 0.28 Comm | 0.23505 | 0.23505 | 0.23505 | 0.0 | 3.43 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.017824 | 0.017824 | 0.017824 | 0.0 | 0.26 Other | | 0.4796 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737360 -3.2301276 -3.2301276 2.1523916 -1.623605 2.2618199 5.81896 -3.2301276 0 737400 -3.2301422 -3.2301422 -0.15530407 -0.207185 -0.16403949 -0.094687739 -3.2301422 0 737500 -3.2301427 -3.2301427 0.09251706 0.15945255 0.14940454 -0.031305903 -3.2301427 0 737600 -3.2301428 -3.2301428 -0.033874472 -0.06251655 -0.083077631 0.043970766 -3.2301428 0 737700 -3.2301428 -3.2301428 0.0098528789 0.04077224 0.01582395 -0.027037553 -3.2301428 0 737800 -3.2301428 -3.2301428 0.0057030802 -0.0013508516 0.01122095 0.0072391417 -3.2301428 0 737900 -3.2301428 -3.2301428 -0.003573062 -0.0019975484 -0.0056632955 -0.0030583419 -3.2301428 0 738000 -3.2301428 -3.2301428 0.0013130224 0.0032445846 0.0019943873 -0.0012999047 -3.2301428 0 738100 -3.2301428 -3.2301428 -3.2197333e-05 -3.6787698e-05 -5.3015506e-05 -6.7887941e-06 -3.2301428 0 738122 -3.2301428 -3.2301428 0.00012688434 0.00019705392 3.6442544e-05 0.00014715657 -3.2301428 0 Loop time of 8.41231 on 1 procs for 762 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23012756918 -3.23014277339 -3.23014277339 Force two-norm initial, final = 0.00957465 4.01489e-07 Force max component initial, final = 0.00838002 2.83825e-07 Final line search alpha, max atom move = 0.5 1.41913e-07 Iterations, force evaluations = 762 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6409 | 7.6409 | 7.6409 | 0.0 | 90.83 Neigh | 0.017862 | 0.017862 | 0.017862 | 0.0 | 0.21 Comm | 0.23422 | 0.23422 | 0.23422 | 0.0 | 2.78 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.0019011 | 0.0019011 | 0.0019011 | 0.0 | 0.02 Other | | 0.5171 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738122 -3.2298251 -3.2298251 1.0390891 -0.74214803 1.0632573 2.796158 -3.2298251 0 738200 -3.2298286 -3.2298286 -0.065185343 0.031860839 0.019896853 -0.24731372 -3.2298286 0 738300 -3.2298286 -3.2298286 0.0088144736 0.0051435742 0.0056547885 0.015645058 -3.2298286 0 738400 -3.2298286 -3.2298286 -0.0073473616 -0.01093858 -0.0098763343 -0.0012271703 -3.2298286 0 738500 -3.2298286 -3.2298286 1.9229726e-05 3.3228813e-05 4.9764557e-06 1.9483911e-05 -3.2298286 0 738600 -3.2298286 -3.2298286 1.8224229e-05 3.2284226e-05 1.8619294e-05 3.7691656e-06 -3.2298286 0 738700 -3.2298286 -3.2298286 1.779653e-10 2.2289327e-11 1.1013143e-10 4.0147514e-10 -3.2298286 0 738738 -3.2298286 -3.2298286 6.9396813e-11 -3.539629e-12 7.2605929e-11 1.3912414e-10 -3.2298286 0 Loop time of 6.7538 on 1 procs for 616 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22982507849 -3.22982864398 -3.22982864398 Force two-norm initial, final = 0.00457688 3.08912e-13 Force max component initial, final = 0.00402728 2.00378e-13 Final line search alpha, max atom move = 1 2.00378e-13 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1819 | 6.1819 | 6.1819 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16528 | 0.16528 | 0.16528 | 0.0 | 2.45 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 0.02 Other | | 0.405 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738738 -3.2298636 -3.2298636 -0.099401229 0.085991984 -0.093774292 -0.29042138 -3.2298636 0 738800 -3.2298636 -3.2298636 0.005175804 0.00098292906 0.0051874447 0.0093570383 -3.2298636 0 738900 -3.2298636 -3.2298636 -0.0016527907 -0.0032260485 -0.0015587066 -0.00017361698 -3.2298636 0 739000 -3.2298636 -3.2298636 -0.0001182321 -4.5396655e-05 0.00031452115 -0.00062382079 -3.2298636 0 739093 -3.2298636 -3.2298636 -3.5338677e-07 -2.5538018e-07 -2.2539341e-06 1.4491539e-06 -3.2298636 0 Loop time of 3.88201 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 = -3.22986356886 -3.22986360701 -3.22986360701 Force two-norm initial, final = 0.000470372 1.08238e-07 Force max component initial, final = 0.000418315 2.70904e-08 Final line search alpha, max atom move = 0.5 1.35452e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4636 | 3.4636 | 3.4636 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083152 | 0.083152 | 0.083152 | 0.0 | 2.14 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.02 Other | | 0.3343 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739093 -3.2302414 -3.2302414 -1.2301908 0.88428489 -1.2288013 -3.3460561 -3.2302414 0 739100 -3.2302449 -3.2302449 0.24012754 0.23174641 0.14981804 0.33881818 -3.2302449 0 739200 -3.2302465 -3.2302465 -0.10313755 0.017433909 -0.059828026 -0.26701852 -3.2302465 0 739300 -3.2302465 -3.2302465 -0.0051696293 -0.012339998 -0.0065975664 0.0034286769 -3.2302465 0 739400 -3.2302465 -3.2302465 0.0008102727 0.00065236331 0.00038361434 0.0013948405 -3.2302465 0 739456 -3.2302465 -3.2302465 -2.0187309e-07 1.1277019e-05 -5.4567322e-06 -6.4259061e-06 -3.2302465 0 Loop time of 3.96168 on 1 procs for 363 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 = -3.23024137897 -3.23024651836 -3.23024651836 Force two-norm initial, final = 0.00544958 2.35055e-07 Force max component initial, final = 0.00481955 4.85644e-08 Final line search alpha, max atom move = 0.5 2.42822e-08 Iterations, force evaluations = 363 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6563 | 3.6563 | 3.6563 | 0.0 | 92.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067177 | 0.067177 | 0.067177 | 0.0 | 1.70 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.017147 | 0.017147 | 0.017147 | 0.0 | 0.43 Other | | 0.2209 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739456 -3.2309448 -3.2309448 -2.2616137 1.7089357 -2.3429605 -6.1508161 -3.2309448 0 739500 -3.2309621 -3.2309621 0.50076952 0.5591792 0.88252796 0.060601404 -3.2309621 0 739600 -3.2309625 -3.2309625 -0.0042431187 -0.00714828 -0.003929952 -0.0016511239 -3.2309625 0 739700 -3.2309625 -3.2309625 0.00086275505 0.00069858997 0.0006860476 0.0012036276 -3.2309625 0 739800 -3.2309625 -3.2309625 -7.5402937e-05 -7.0435866e-05 -3.2508743e-05 -0.0001232642 -3.2309625 0 739811 -3.2309625 -3.2309625 9.5917417e-10 -8.8737115e-08 5.3842687e-08 3.7771951e-08 -3.2309625 0 Loop time of 3.87622 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 = -3.23094482325 -3.23096253598 -3.23096253598 Force two-norm initial, final = 0.0100889 1.16357e-08 Force max component initial, final = 0.00885881 2.85484e-09 Final line search alpha, max atom move = 0.5 1.42742e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.51 | 3.51 | 3.51 | 0.0 | 90.55 Neigh | 0.017894 | 0.017894 | 0.017894 | 0.0 | 0.46 Comm | 0.099394 | 0.099394 | 0.099394 | 0.0 | 2.56 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.02 Other | | 0.248 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739811 -3.2319408 -3.2319408 -3.1408626 2.5678598 -3.4448954 -8.5455523 -3.2319408 0 739900 -3.2319744 -3.2319744 0.010605263 0.10057822 -0.35401091 0.28524847 -3.2319744 0 740000 -3.2319755 -3.2319755 -0.01906064 -0.13872931 0.030348096 0.051199295 -3.2319755 0 740100 -3.2319756 -3.2319756 0.022323944 0.032265247 -0.027030787 0.061737373 -3.2319756 0 740200 -3.2319756 -3.2319756 -0.003410682 0.0068560032 -0.015992401 -0.0010956478 -3.2319756 0 740300 -3.2319756 -3.2319756 -0.010881042 -0.015098098 -0.0059697293 -0.0115753 -3.2319756 0 740400 -3.2319756 -3.2319756 -0.0010092467 -0.0017288104 -0.00049660021 -0.00080232955 -3.2319756 0 740500 -3.2319756 -3.2319756 -0.00016652651 0.00093020282 -0.00089974282 -0.00053003951 -3.2319756 0 740600 -3.2319756 -3.2319756 9.9970466e-05 7.199551e-05 0.00021965672 8.2591677e-06 -3.2319756 0 740700 -3.2319756 -3.2319756 2.5676821e-07 4.2953142e-08 2.0987853e-07 5.1747296e-07 -3.2319756 0 740776 -3.2319756 -3.2319756 1.0093039e-08 7.0514049e-09 -5.1162436e-09 2.8343957e-08 -3.2319756 0 Loop time of 10.5516 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 = -3.23194083235 -3.2319756102 -3.2319756102 Force two-norm initial, final = 0.0141832 4.99059e-11 Force max component initial, final = 0.0123063 4.0819e-11 Final line search alpha, max atom move = 1 4.0819e-11 Iterations, force evaluations = 965 1927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5681 | 9.5681 | 9.5681 | 0.0 | 90.68 Neigh | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.01 Comm | 0.21606 | 0.21606 | 0.21606 | 0.0 | 2.05 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0021937 | 0.0021937 | 0.0021937 | 0.0 | 0.02 Other | | 0.7633 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25046 ave 25046 max 25046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25046 Ave neighs/atom = 215.914 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740776 -3.2331639 -3.2331639 -3.7724094 3.4795213 -4.5259434 -10.270806 -3.2331639 0 740800 -3.2332075 -3.2332075 0.34655668 0.43914768 1.276531 -0.67600862 -3.2332075 0 740900 -3.2332138 -3.2332138 -0.20601106 -0.46049481 -0.20003035 0.042491989 -3.2332138 0 741000 -3.2332149 -3.2332149 0.084187969 0.14436939 0.011736367 0.096458146 -3.2332149 0 741100 -3.2332149 -3.2332149 -0.039403228 -0.019640281 -0.036104377 -0.062465025 -3.2332149 0 741200 -3.2332149 -3.2332149 0.009775553 0.01492184 0.013700741 0.00070407735 -3.2332149 0 741300 -3.2332149 -3.2332149 0.0005003612 -0.00082645763 -0.0019647759 0.0042923171 -3.2332149 0 741400 -3.2332149 -3.2332149 -0.00028557841 -0.00023649744 -0.00026010678 -0.00036013103 -3.2332149 0 741487 -3.2332149 -3.2332149 1.8039459e-07 1.7287476e-05 -2.9726211e-06 -1.3773671e-05 -3.2332149 0 Loop time of 7.75214 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 = -3.23316394848 -3.23321494956 -3.23321494956 Force two-norm initial, final = 0.0174056 4.91005e-08 Force max component initial, final = 0.0147882 2.4883e-08 Final line search alpha, max atom move = 0.5 1.24415e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9768 | 6.9768 | 6.9768 | 0.0 | 90.00 Neigh | 0.022504 | 0.022504 | 0.022504 | 0.0 | 0.29 Comm | 0.15405 | 0.15405 | 0.15405 | 0.0 | 1.99 Output | 0.016598 | 0.016598 | 0.016598 | 0.0 | 0.21 Modify | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.02 Other | | 0.5806 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 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 : 741487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741487 -3.2344957 -3.2344957 -4.0011623 4.4619545 -5.5411384 -10.924303 -3.2344957 0 741500 -3.2345442 -3.2345442 -1.071553 -1.8393178 -0.17348427 -1.2018568 -3.2345442 0 741600 -3.2345521 -3.2345521 0.1498114 -0.40253317 0.30657331 0.54539407 -3.2345521 0 741700 -3.234554 -3.234554 0.071783053 0.28382743 0.02629145 -0.094769717 -3.234554 0 741800 -3.2345542 -3.2345542 -0.00065942306 -0.089343166 0.026091985 0.061272912 -3.2345542 0 741900 -3.2345543 -3.2345543 0.022643977 0.057356481 0.028155252 -0.017579802 -3.2345543 0 742000 -3.2345543 -3.2345543 0.0036437729 -0.0033427814 0.012563415 0.0017106848 -3.2345543 0 742100 -3.2345543 -3.2345543 0.00022773001 9.2073357e-05 -4.9913629e-05 0.00064103031 -3.2345543 0 742197 -3.2345543 -3.2345543 -1.5001191e-05 -4.5108152e-05 -1.426619e-05 1.4370769e-05 -3.2345543 0 Loop time of 7.71929 on 1 procs for 710 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 = -3.23449574699 -3.23455433012 -3.23455433012 Force two-norm initial, final = 0.0192702 8.90399e-08 Force max component initial, final = 0.0157259 6.49098e-08 Final line search alpha, max atom move = 0.5 3.24549e-08 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0301 | 7.0301 | 7.0301 | 0.0 | 91.07 Neigh | 0.0061662 | 0.0061662 | 0.0061662 | 0.0 | 0.08 Comm | 0.16215 | 0.16215 | 0.16215 | 0.0 | 2.10 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0016007 | 0.0016007 | 0.0016007 | 0.0 | 0.02 Other | | 0.519 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 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 : 742197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742197 -3.2357405 -3.2357405 -3.6342905 5.4762618 -6.4021617 -9.9769716 -3.2357405 0 742200 -3.2357462 -3.2357462 1.3785237 -3.6667344 5.7261086 2.0761969 -3.2357462 0 742300 -3.2357893 -3.2357893 0.29062097 0.034589449 0.62809429 0.20917917 -3.2357893 0 742400 -3.2357903 -3.2357903 -0.065430701 -0.068363412 -0.063763178 -0.064165513 -3.2357903 0 742500 -3.2357904 -3.2357904 0.0064057253 -0.009003009 0.0211128 0.0071073854 -3.2357904 0 742600 -3.2357904 -3.2357904 0.0019050507 0.012465434 0.016780895 -0.023531176 -3.2357904 0 742700 -3.2357904 -3.2357904 -5.5801158e-05 0.0029461095 -0.00056993124 -0.0025435817 -3.2357904 0 742800 -3.2357904 -3.2357904 -0.00021181628 0.00021967103 -0.00025276718 -0.00060235268 -3.2357904 0 742900 -3.2357904 -3.2357904 8.8653407e-06 1.5185913e-05 1.8326627e-05 -6.9165179e-06 -3.2357904 0 743000 -3.2357904 -3.2357904 -9.1030593e-06 -3.2022458e-05 7.7379795e-05 -7.2666515e-05 -3.2357904 0 743100 -3.2357904 -3.2357904 6.805706e-06 5.2108289e-06 1.0918591e-05 4.2876981e-06 -3.2357904 0 743200 -3.2357904 -3.2357904 3.7942874e-07 4.2492014e-07 -2.252523e-07 9.3861839e-07 -3.2357904 0 743254 -3.2357904 -3.2357904 -6.1260548e-10 8.4090222e-09 1.6689445e-08 -2.6936284e-08 -3.2357904 0 Loop time of 11.5955 on 1 procs for 1057 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 = -3.23574052538 -3.23579036353 -3.23579036353 Force two-norm initial, final = 0.0192206 2.35543e-10 Force max component initial, final = 0.0143591 5.93573e-11 Final line search alpha, max atom move = 0.5 2.96787e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.447 | 10.447 | 10.447 | 0.0 | 90.10 Neigh | 0.0046628 | 0.0046628 | 0.0046628 | 0.0 | 0.04 Comm | 0.24979 | 0.24979 | 0.24979 | 0.0 | 2.15 Output | 0.016728 | 0.016728 | 0.016728 | 0.0 | 0.14 Modify | 0.002605 | 0.002605 | 0.002605 | 0.0 | 0.02 Other | | 0.8745 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 743254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743254 -3.236614 -3.236614 -2.4818978 6.3817167 -6.9754553 -6.8519547 -3.236614 0 743300 -3.2366379 -3.2366379 0.15255479 -0.099373276 0.24125383 0.31578382 -3.2366379 0 743400 -3.2366389 -3.2366389 -0.001839825 0.0024036852 -0.0081326354 0.00020947517 -3.2366389 0 743500 -3.2366389 -3.2366389 0.00043283884 -0.00014090761 0.0015216413 -8.2217201e-05 -3.2366389 0 743600 -3.2366389 -3.2366389 -6.9924733e-05 -0.00010464884 -2.3966006e-05 -8.1159357e-05 -3.2366389 0 743613 -3.2366389 -3.2366389 3.8540469e-08 4.7468931e-07 -6.7056504e-07 3.1149713e-07 -3.2366389 0 Loop time of 3.94093 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 = -3.23661399841 -3.23663894121 -3.23663894121 Force two-norm initial, final = 0.0170307 4.28684e-08 Force max component initial, final = 0.0100373 7.91602e-09 Final line search alpha, max atom move = 0.5 3.95801e-09 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6364 | 3.6364 | 3.6364 | 0.0 | 92.27 Neigh | 0.0031033 | 0.0031033 | 0.0031033 | 0.0 | 0.08 Comm | 0.067482 | 0.067482 | 0.067482 | 0.0 | 1.71 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.02 Other | | 0.2329 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743613 -3.236775 -3.236775 -0.3910629 7.0319159 -7.0747512 -1.1303534 -3.236775 0 743700 -3.2367783 -3.2367783 -0.0019290073 -0.010974379 -0.00047128484 0.0056586422 -3.2367783 0 743800 -3.2367783 -3.2367783 -0.00027312829 -0.00026459493 6.3306388e-05 -0.00061809633 -3.2367783 0 743900 -3.2367783 -3.2367783 2.7523338e-05 5.7060278e-05 2.6879577e-05 -1.3698395e-06 -3.2367783 0 743968 -3.2367783 -3.2367783 -7.3686624e-10 -2.3990986e-07 2.0010598e-07 3.7593282e-08 -3.2367783 0 Loop time of 3.85896 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 = -3.23677498977 -3.23677832709 -3.23677832709 Force two-norm initial, final = 0.0144509 2.4389e-09 Force max component initial, final = 0.0101789 5.78706e-10 Final line search alpha, max atom move = 0.5 2.89353e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4405 | 3.4405 | 3.4405 | 0.0 | 89.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15248 | 0.15248 | 0.15248 | 0.0 | 3.95 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.02 Other | | 0.265 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743968 -3.235935 -3.235935 2.5066906 7.1366413 -6.5735836 6.9570141 -3.235935 0 744000 -3.2359581 -3.2359581 -0.092144387 -0.19880636 -0.59601517 0.51838837 -3.2359581 0 744100 -3.2359593 -3.2359593 -0.00086326096 0.0042759609 -0.011225642 0.0043598984 -3.2359593 0 744200 -3.2359593 -3.2359593 -0.0071106653 -0.0024394602 -0.015288578 -0.0036039581 -3.2359593 0 744300 -3.2359593 -3.2359593 -0.00082625267 -0.00039378891 -0.0012495217 -0.00083544738 -3.2359593 0 744336 -3.2359593 -3.2359593 9.7022513e-06 -3.0400181e-05 1.769539e-06 5.7737396e-05 -3.2359593 0 Loop time of 3.9805 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 = -3.23593503532 -3.23595926551 -3.23595926551 Force two-norm initial, final = 0.0174111 1.22123e-07 Force max component initial, final = 0.0102678 8.30652e-08 Final line search alpha, max atom move = 0.5 4.15326e-08 Iterations, force evaluations = 368 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6159 | 3.6159 | 3.6159 | 0.0 | 90.84 Neigh | 0.0015161 | 0.0015161 | 0.0015161 | 0.0 | 0.04 Comm | 0.087725 | 0.087725 | 0.087725 | 0.0 | 2.20 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.02 Other | | 0.2743 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744336 -3.2340202 -3.2340202 5.7206042 6.5121248 -5.5103172 16.160005 -3.2340202 0 744400 -3.2341321 -3.2341321 -0.021887252 0.0050664136 -0.28607725 0.21534908 -3.2341321 0 744500 -3.2341349 -3.2341349 -0.092225433 0.08331834 -0.13652765 -0.22346699 -3.2341349 0 744600 -3.2341351 -3.2341351 -0.013554847 -0.082391828 0.069954598 -0.028227312 -3.2341351 0 744700 -3.2341351 -3.2341351 -0.0030917329 -0.0041235773 0.0015627103 -0.0067143318 -3.2341351 0 744800 -3.2341351 -3.2341351 -0.00076036034 -2.8950668e-05 -0.00058245674 -0.0016696736 -3.2341351 0 744900 -3.2341351 -3.2341351 -2.3251597e-06 -9.2272426e-07 -4.9002976e-06 -1.1524572e-06 -3.2341351 0 744910 -3.2341351 -3.2341351 -8.2634584e-07 1.0937139e-06 -1.1831229e-06 -2.3896285e-06 -3.2341351 0 Loop time of 6.25677 on 1 procs for 574 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23402021611 -3.23413513124 -3.23413513124 Force two-norm initial, final = 0.0271058 4.24712e-09 Force max component initial, final = 0.0232528 3.43812e-09 Final line search alpha, max atom move = 1 3.43812e-09 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6064 | 5.6064 | 5.6064 | 0.0 | 89.61 Neigh | 0.0030453 | 0.0030453 | 0.0030453 | 0.0 | 0.05 Comm | 0.1273 | 0.1273 | 0.1273 | 0.0 | 2.03 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.03807 | 0.03807 | 0.03807 | 0.0 | 0.61 Other | | 0.4817 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744910 -3.2312511 -3.2312511 8.5619844 5.233573 -4.1270452 24.579425 -3.2312511 0 745000 -3.2314998 -3.2314998 0.93462809 -0.30190502 2.3058467 0.79994258 -3.2314998 0 745100 -3.2315023 -3.2315023 -0.044444905 -0.02228386 0.073584237 -0.18463509 -3.2315023 0 745200 -3.2315024 -3.2315024 -0.013840084 0.0050101835 0.016274531 -0.062804966 -3.2315024 0 745300 -3.2315024 -3.2315024 -0.0090828236 0.0071938365 -0.025502942 -0.0089393653 -3.2315024 0 745400 -3.2315024 -3.2315024 0.002054238 0.0027974792 0.0016132586 0.0017519762 -3.2315024 0 745500 -3.2315024 -3.2315024 -1.430412e-05 6.9111908e-05 -3.746045e-05 -7.4563816e-05 -3.2315024 0 745600 -3.2315024 -3.2315024 -1.6593307e-06 2.426502e-06 -5.0956382e-06 -2.3088558e-06 -3.2315024 0 745621 -3.2315024 -3.2315024 4.1178824e-10 -2.155218e-08 5.8828119e-08 -3.6040574e-08 -3.2315024 0 Loop time of 7.76834 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 = -3.23125109827 -3.23150238664 -3.23150238664 Force two-norm initial, final = 0.0379721 3.7431e-09 Force max component initial, final = 0.0353774 6.39707e-10 Final line search alpha, max atom move = 0.5 3.19853e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1477 | 7.1477 | 7.1477 | 0.0 | 92.01 Neigh | 0.022555 | 0.022555 | 0.022555 | 0.0 | 0.29 Comm | 0.19978 | 0.19978 | 0.19978 | 0.0 | 2.57 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.018011 | 0.018011 | 0.018011 | 0.0 | 0.23 Other | | 0.3801 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745621 -3.2280332 -3.2280332 10.446641 3.608072 -2.7578573 30.489708 -3.2280332 0 745700 -3.2284036 -3.2284036 -0.41394393 -0.49444201 -0.48590859 -0.26148118 -3.2284036 0 745800 -3.2284046 -3.2284046 0.094660453 0.11583992 0.11005289 0.058088547 -3.2284046 0 745900 -3.2284046 -3.2284046 -0.00070321074 -8.200731e-05 -0.0029841103 0.00095648545 -3.2284046 0 746000 -3.2284046 -3.2284046 -0.00028288679 -7.5745891e-05 -0.0003673485 -0.00040556597 -3.2284046 0 746033 -3.2284046 -3.2284046 -6.2154232e-06 -4.0481171e-05 -2.9997025e-06 2.4834604e-05 -3.2284046 0 Loop time of 4.4898 on 1 procs for 412 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22803316028 -3.22840459867 -3.22840459867 Force two-norm initial, final = 0.0460135 8.17957e-08 Force max component initial, final = 0.0439027 5.83265e-08 Final line search alpha, max atom move = 1 5.83265e-08 Iterations, force evaluations = 412 821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9999 | 3.9999 | 3.9999 | 0.0 | 89.09 Neigh | 0.022441 | 0.022441 | 0.022441 | 0.0 | 0.50 Comm | 0.12321 | 0.12321 | 0.12321 | 0.0 | 2.74 Output | 0.016494 | 0.016494 | 0.016494 | 0.0 | 0.37 Modify | 0.017384 | 0.017384 | 0.017384 | 0.0 | 0.39 Other | | 0.3104 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746033 -3.2247552 -3.2247552 11.215051 2.0206133 -1.6410431 33.265583 -3.2247552 0 746100 -3.225181 -3.225181 0.18324253 0.64362385 0.39327039 -0.48716667 -3.225181 0 746200 -3.2251854 -3.2251854 -0.069164641 -0.30739418 0.32885995 -0.22895969 -3.2251854 0 746300 -3.2251858 -3.2251858 -0.0061640843 -0.17223215 0.12275575 0.030984144 -3.2251858 0 746400 -3.2251859 -3.2251859 -0.036654574 -0.035557827 -0.037497037 -0.036908856 -3.2251859 0 746500 -3.2251859 -3.2251859 0.0062961161 0.0055447765 0.004826861 0.0085167107 -3.2251859 0 746600 -3.2251859 -3.2251859 -0.0013803713 -0.0018995319 -0.0011950156 -0.0010465664 -3.2251859 0 746700 -3.2251859 -3.2251859 5.5288683e-05 3.9071714e-05 9.9832865e-05 2.6961471e-05 -3.2251859 0 746739 -3.2251859 -3.2251859 7.0981906e-09 -1.0383423e-06 4.2522796e-07 6.344089e-07 -3.2251859 0 Loop time of 7.6491 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 = -3.22475523873 -3.22518594722 -3.22518594722 Force two-norm initial, final = 0.0498017 2.0957e-08 Force max component initial, final = 0.0479257 4.08538e-09 Final line search alpha, max atom move = 0.5 2.04269e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8767 | 6.8767 | 6.8767 | 0.0 | 89.90 Neigh | 0.022376 | 0.022376 | 0.022376 | 0.0 | 0.29 Comm | 0.16655 | 0.16655 | 0.16655 | 0.0 | 2.18 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.01792 | 0.01792 | 0.01792 | 0.0 | 0.23 Other | | 0.5652 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 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 : 746739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746739 -3.2216755 -3.2216755 11.066482 0.74751067 -0.84656909 33.298505 -3.2216755 0 746800 -3.2220863 -3.2220863 0.45215764 0.77649391 0.023649781 0.55632923 -3.2220863 0 746900 -3.2220964 -3.2220964 0.18337226 0.45060666 -0.33596794 0.43547806 -3.2220964 0 747000 -3.2220995 -3.2220995 0.17762228 -0.30120721 0.084746246 0.74932781 -3.2220995 0 747100 -3.2221007 -3.2221007 0.11106613 0.1093291 0.034557274 0.18931202 -3.2221007 0 747200 -3.2221014 -3.2221014 0.064672165 0.15165293 -0.026607907 0.068971476 -3.2221014 0 747300 -3.2221014 -3.2221014 0.044698256 0.0045473101 0.11200022 0.017547234 -3.2221014 0 747400 -3.2221014 -3.2221014 0.012903438 0.026878374 0.012033248 -0.0002013076 -3.2221014 0 747500 -3.2221014 -3.2221014 0.00012544189 -0.0011263817 0.001238658 0.0002640494 -3.2221014 0 747600 -3.2221014 -3.2221014 -1.9936976e-05 -7.7884964e-06 -6.4657703e-06 -4.5556662e-05 -3.2221014 0 747700 -3.2221014 -3.2221014 1.0969174e-06 1.4132115e-06 8.1472484e-07 1.0628157e-06 -3.2221014 0 747718 -3.2221014 -3.2221014 3.5117813e-06 4.0697277e-06 3.287579e-06 3.1780373e-06 -3.2221014 0 Loop time of 10.5794 on 1 procs for 979 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22167550086 -3.22210144039 -3.22210144039 Force two-norm initial, final = 0.0497045 8.87749e-09 Force max component initial, final = 0.0480028 5.8714e-09 Final line search alpha, max atom move = 1 5.8714e-09 Iterations, force evaluations = 979 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6062 | 9.6062 | 9.6062 | 0.0 | 90.80 Neigh | 0.019291 | 0.019291 | 0.019291 | 0.0 | 0.18 Comm | 0.17952 | 0.17952 | 0.17952 | 0.0 | 1.70 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.0022795 | 0.0022795 | 0.0022795 | 0.0 | 0.02 Other | | 0.7716 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747718 -3.2189225 -3.2189225 10.307117 -0.13902654 -0.33981999 31.400199 -3.2189225 0 747800 -3.2192997 -3.2192997 -0.18834289 -0.072171981 -0.71955403 0.22669734 -3.2192997 0 747900 -3.2193005 -3.2193005 0.061963681 0.042231641 0.091718579 0.051940823 -3.2193005 0 748000 -3.2193005 -3.2193005 0.0010907808 0.0012399823 -1.2114919e-05 0.0020444749 -3.2193005 0 748100 -3.2193005 -3.2193005 -1.870959e-05 -0.0013925818 -0.00077494908 0.0021114021 -3.2193005 0 748157 -3.2193005 -3.2193005 0.00045471353 0.00040481662 0.0006094254 0.00034989858 -3.2193005 0 Loop time of 4.7369 on 1 procs for 439 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 = -3.21892245927 -3.21930053 -3.21930053 Force two-norm initial, final = 0.0468231 1.21298e-06 Force max component initial, final = 0.0452956 8.7961e-07 Final line search alpha, max atom move = 1 8.7961e-07 Iterations, force evaluations = 439 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3643 | 4.3643 | 4.3643 | 0.0 | 92.14 Neigh | 0.019355 | 0.019355 | 0.019355 | 0.0 | 0.41 Comm | 0.11996 | 0.11996 | 0.11996 | 0.0 | 2.53 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.02 Other | | 0.232 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748157 -3.2165396 -3.2165396 9.2255267 -0.67098684 -0.045236418 28.392803 -3.2165396 0 748200 -3.2168417 -3.2168417 0.34395013 0.39884009 0.26217331 0.370837 -3.2168417 0 748300 -3.2168501 -3.2168501 0.26761667 0.30809902 0.24054761 0.25420337 -3.2168501 0 748400 -3.2168504 -3.2168504 0.01491014 0.011506336 0.039081018 -0.0058569333 -3.2168504 0 748500 -3.2168505 -3.2168505 -0.030933921 0.0024962228 -0.026523279 -0.068774707 -3.2168505 0 748600 -3.2168505 -3.2168505 0.0013330761 -0.0025466788 0.0069683563 -0.00042244912 -3.2168505 0 748700 -3.2168505 -3.2168505 0.0001354731 -9.5749086e-05 0.00019169346 0.00031047491 -3.2168505 0 748800 -3.2168505 -3.2168505 -8.3242408e-07 -3.4443349e-05 1.0479766e-05 2.1466311e-05 -3.2168505 0 748811 -3.2168505 -3.2168505 -2.6085458e-05 -2.4548949e-05 -3.7720028e-05 -1.5987398e-05 -3.2168505 0 Loop time of 7.14151 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21653964418 -3.21685049561 -3.21685049561 Force two-norm initial, final = 0.0423262 7.11578e-08 Force max component initial, final = 0.0409836 5.4476e-08 Final line search alpha, max atom move = 1 5.4476e-08 Iterations, force evaluations = 654 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4734 | 6.4734 | 6.4734 | 0.0 | 90.65 Neigh | 0.037061 | 0.037061 | 0.037061 | 0.0 | 0.52 Comm | 0.10302 | 0.10302 | 0.10302 | 0.0 | 1.44 Output | 0.016572 | 0.016572 | 0.016572 | 0.0 | 0.23 Modify | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 0.02 Other | | 0.5098 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 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 : 748811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748811 -3.2167587 -3.2167587 0.30764746 0.073473746 -0.12141009 0.97087873 -3.2167587 0 748900 -3.2167591 -3.2167591 0.031795385 0.035499472 0.019919874 0.03996681 -3.2167591 0 749000 -3.2167591 -3.2167591 -0.00023072293 0.0012182604 -0.00083921007 -0.0010712191 -3.2167591 0 749100 -3.2167591 -3.2167591 -9.5205829e-05 -9.0663662e-06 -0.00030693921 3.0388092e-05 -3.2167591 0 749154 -3.2167591 -3.2167591 -8.2663675e-06 -3.6398881e-05 -1.0430129e-05 2.2029908e-05 -3.2167591 0 Loop time of 3.75758 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 = -3.21675866115 -3.21675907798 -3.21675907798 Force two-norm initial, final = 0.00146145 7.33871e-08 Force max component initial, final = 0.00140226 5.25729e-08 Final line search alpha, max atom move = 1 5.25729e-08 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4029 | 3.4029 | 3.4029 | 0.0 | 90.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098905 | 0.098905 | 0.098905 | 0.0 | 2.63 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.02 Other | | 0.2548 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749154 -3.214436 -3.214436 8.0073901 -0.91272503 0.089610886 24.845284 -3.214436 0 749200 -3.2146681 -3.2146681 -0.76678551 -0.5884754 -0.34277477 -1.3691064 -3.2146681 0 749300 -3.2146764 -3.2146764 0.23937961 -0.043162116 0.09766629 0.66363464 -3.2146764 0 749400 -3.2146766 -3.2146766 0.0065351188 0.036224807 0.023064198 -0.039683648 -3.2146766 0 749500 -3.2146767 -3.2146767 -0.070289084 -0.11507168 -0.089657813 -0.0061377581 -3.2146767 0 749600 -3.2146767 -3.2146767 -0.00041640637 0.0014696771 -0.002728031 9.1347358e-06 -3.2146767 0 749698 -3.2146767 -3.2146767 -1.5699117e-05 -1.447444e-05 4.5043189e-05 -7.7666101e-05 -3.2146767 0 Loop time of 5.95055 on 1 procs for 544 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21443602576 -3.21467667608 -3.21467667608 Force two-norm initial, final = 0.0370379 1.35283e-07 Force max component initial, final = 0.0358855 1.12179e-07 Final line search alpha, max atom move = 1 1.12179e-07 Iterations, force evaluations = 544 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.372 | 5.372 | 5.372 | 0.0 | 90.28 Neigh | 0.019326 | 0.019326 | 0.019326 | 0.0 | 0.32 Comm | 0.044317 | 0.044317 | 0.044317 | 0.0 | 0.74 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.00 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.02 Other | | 0.5133 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749698 -3.2127726 -3.2127726 6.747254 -0.99688653 0.16283853 21.07581 -3.2127726 0 749700 -3.2127828 -3.2127828 0.50063983 2.1887078 2.1088975 -2.7956858 -3.2127828 0 749800 -3.2129485 -3.2129485 -0.0073342252 -0.025584889 -0.002576396 0.0061586092 -3.2129485 0 749900 -3.2129485 -3.2129485 -0.047484633 -0.03902248 -0.014445992 -0.088985427 -3.2129485 0 750000 -3.2129485 -3.2129485 -0.0034148465 0.00050399477 -0.0022739577 -0.0084745765 -3.2129485 0 750100 -3.2129485 -3.2129485 0.00071481233 0.0011773127 0.00083511313 0.00013201113 -3.2129485 0 750200 -3.2129485 -3.2129485 -0.0001326349 -0.00026082545 -0.00012833654 -8.7427177e-06 -3.2129485 0 750300 -3.2129485 -3.2129485 5.1446068e-06 6.5721191e-06 5.0696531e-05 -4.1834829e-05 -3.2129485 0 750400 -3.2129485 -3.2129485 3.1165197e-06 1.3142783e-05 -1.2316516e-06 -2.5615724e-06 -3.2129485 0 750404 -3.2129485 -3.2129485 -8.9225192e-09 1.2477286e-08 -7.3144547e-08 3.3899704e-08 -3.2129485 0 Loop time of 7.6841 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21277255065 -3.21294850522 -3.21294850522 Force two-norm initial, final = 0.0314245 7.83019e-09 Force max component initial, final = 0.0304578 1.66541e-09 Final line search alpha, max atom move = 0.5 8.32703e-10 Iterations, force evaluations = 706 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9761 | 6.9761 | 6.9761 | 0.0 | 90.79 Neigh | 0.0061207 | 0.0061207 | 0.0061207 | 0.0 | 0.08 Comm | 0.25249 | 0.25249 | 0.25249 | 0.0 | 3.29 Output | 0.01662 | 0.01662 | 0.01662 | 0.0 | 0.22 Modify | 0.0017123 | 0.0017123 | 0.0017123 | 0.0 | 0.02 Other | | 0.4311 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750404 -3.2114278 -3.2114278 5.5305225 -0.94888338 0.17818013 17.362271 -3.2114278 0 750500 -3.2115467 -3.2115467 -0.13380504 -0.29004175 -0.34294822 0.23157484 -3.2115467 0 750600 -3.2115488 -3.2115488 0.036356217 -0.046804606 -0.081889876 0.23776313 -3.2115488 0 750700 -3.2115492 -3.2115492 0.063542029 -0.0036066511 -0.057562471 0.25179521 -3.2115492 0 750800 -3.2115494 -3.2115494 -0.025046561 0.00059774903 -0.09192883 0.016191399 -3.2115494 0 750900 -3.2115494 -3.2115494 0.010632502 0.0087131148 0.0093971304 0.013787261 -3.2115494 0 751000 -3.2115494 -3.2115494 -0.0035878543 -0.0049591426 -0.0038372749 -0.0019671455 -3.2115494 0 751100 -3.2115494 -3.2115494 7.1117965e-05 -6.8117154e-05 0.0001452095 0.00013626155 -3.2115494 0 751110 -3.2115494 -3.2115494 -3.8724067e-08 -2.3892007e-06 -7.5734461e-08 2.3487629e-06 -3.2115494 0 Loop time of 7.69765 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 = -3.21142783179 -3.21154936946 -3.21154936946 Force two-norm initial, final = 0.0258921 8.40507e-08 Force max component initial, final = 0.0251034 1.73463e-08 Final line search alpha, max atom move = 0.5 8.67313e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.893 | 6.893 | 6.893 | 0.0 | 89.55 Neigh | 0.0047185 | 0.0047185 | 0.0047185 | 0.0 | 0.06 Comm | 0.18309 | 0.18309 | 0.18309 | 0.0 | 2.38 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.017884 | 0.017884 | 0.017884 | 0.0 | 0.23 Other | | 0.5987 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751110 -3.2103734 -3.2103734 4.3810037 -0.81257166 0.16117025 13.794413 -3.2103734 0 751200 -3.2104506 -3.2104506 -0.17155173 -0.064083386 -0.3237016 -0.12687022 -3.2104506 0 751300 -3.2104515 -3.2104515 0.0060939857 -0.042039288 -0.079114026 0.13943527 -3.2104515 0 751400 -3.2104516 -3.2104516 0.0082568425 -0.0061525807 0.01287645 0.018046659 -3.2104516 0 751500 -3.2104516 -3.2104516 -0.0041676958 -0.0095893476 -0.0014257011 -0.0014880387 -3.2104516 0 751600 -3.2104516 -3.2104516 0.00010479867 0.0011810947 -0.00017378953 -0.00069290914 -3.2104516 0 751700 -3.2104516 -3.2104516 0.00041504818 0.00019842151 0.00052873978 0.00051798325 -3.2104516 0 751800 -3.2104516 -3.2104516 1.6917559e-05 5.908142e-05 -3.2763984e-05 2.443524e-05 -3.2104516 0 751824 -3.2104516 -3.2104516 2.2912224e-09 4.6594318e-06 -4.8989826e-06 2.4642449e-07 -3.2104516 0 Loop time of 7.76619 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 = -3.21037340398 -3.21045157295 -3.21045157295 Force two-norm initial, final = 0.0205733 1.37235e-08 Force max component initial, final = 0.0199531 7.08834e-09 Final line search alpha, max atom move = 0.5 3.54417e-09 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0284 | 7.0284 | 7.0284 | 0.0 | 90.50 Neigh | 0.0062678 | 0.0062678 | 0.0062678 | 0.0 | 0.08 Comm | 0.20372 | 0.20372 | 0.20372 | 0.0 | 2.62 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.021899 | 0.021899 | 0.021899 | 0.0 | 0.28 Other | | 0.5056 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 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 : 751824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751824 -3.209585 -3.209585 3.2952991 -0.65726105 0.13732383 10.405835 -3.209585 0 751900 -3.2096299 -3.2096299 -0.038141143 0.027807989 0.39536399 -0.53759541 -3.2096299 0 752000 -3.2096303 -3.2096303 0.0043094 -0.019408198 -0.013002495 0.045338893 -3.2096303 0 752100 -3.2096303 -3.2096303 -4.282077e-06 0.0080809343 0.0032465806 -0.011340361 -3.2096303 0 752200 -3.2096303 -3.2096303 0.0058239018 0.014138956 -0.0056718785 0.0090046275 -3.2096303 0 752300 -3.2096303 -3.2096303 0.0011558501 -0.0016196122 0.0028802276 0.0022069349 -3.2096303 0 752400 -3.2096303 -3.2096303 0.0025108541 0.0021148026 0.0029331107 0.002484649 -3.2096303 0 752500 -3.2096303 -3.2096303 0.0012106106 0.0025408264 5.9718187e-07 0.0010904083 -3.2096303 0 752600 -3.2096303 -3.2096303 -0.00027062205 -0.00043423535 -0.0003035679 -7.4062895e-05 -3.2096303 0 752700 -3.2096303 -3.2096303 1.8425317e-06 8.6626838e-06 -4.514858e-06 1.3797695e-06 -3.2096303 0 752704 -3.2096303 -3.2096303 -5.6207599e-06 7.4563883e-07 -1.0196726e-05 -7.4111926e-06 -3.2096303 0 Loop time of 9.49454 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20958495197 -3.20963028093 -3.20963028093 Force two-norm initial, final = 0.0155215 2.53491e-08 Force max component initial, final = 0.0150567 1.47576e-08 Final line search alpha, max atom move = 1 1.47576e-08 Iterations, force evaluations = 880 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5779 | 8.5779 | 8.5779 | 0.0 | 90.35 Neigh | 0.003109 | 0.003109 | 0.003109 | 0.0 | 0.03 Comm | 0.25623 | 0.25623 | 0.25623 | 0.0 | 2.70 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.034608 | 0.034608 | 0.034608 | 0.0 | 0.36 Other | | 0.6224 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 752704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752704 -3.2090428 -3.2090428 2.2604556 -0.47211301 0.094334131 7.1591458 -3.2090428 0 752800 -3.209064 -3.209064 0.00089154363 0.21963594 -0.054201506 -0.16275981 -3.209064 0 752900 -3.2090648 -3.2090648 -0.019415892 0.013212793 0.0093347813 -0.08079525 -3.2090648 0 753000 -3.2090648 -3.2090648 0.009318469 0.0090437661 0.021823096 -0.0029114551 -3.2090648 0 753100 -3.2090648 -3.2090648 0.013099565 -3.1733826e-06 0.011257869 0.028044001 -3.2090648 0 753200 -3.2090648 -3.2090648 -0.0007206816 -0.0014445759 -0.0010547834 0.00033731451 -3.2090648 0 753248 -3.2090648 -3.2090648 -0.00028534008 -0.00023927031 -0.0001038259 -0.00051292404 -3.2090648 0 Loop time of 5.87209 on 1 procs for 544 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20904283678 -3.2090648026 -3.2090648026 Force two-norm initial, final = 0.0106812 9.35457e-07 Force max component initial, final = 0.0103617 7.4238e-07 Final line search alpha, max atom move = 1 7.4238e-07 Iterations, force evaluations = 544 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2506 | 5.2506 | 5.2506 | 0.0 | 89.42 Neigh | 0.019355 | 0.019355 | 0.019355 | 0.0 | 0.33 Comm | 0.1418 | 0.1418 | 0.1418 | 0.0 | 2.41 Output | 0.016479 | 0.016479 | 0.016479 | 0.0 | 0.28 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.02 Other | | 0.4426 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 753248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753248 -3.2087328 -3.2087328 1.2873243 -0.27378429 0.054224469 4.0815326 -3.2087328 0 753300 -3.20874 -3.20874 -0.017286514 -0.027079735 -0.043571473 0.018791667 -3.20874 0 753400 -3.2087401 -3.2087401 -0.0045084184 -0.004069367 -0.012289093 0.0028332045 -3.2087401 0 753500 -3.2087401 -3.2087401 -0.0091731529 -0.013484627 0.0014070952 -0.015441926 -3.2087401 0 753600 -3.2087401 -3.2087401 -0.00095806071 0.0021735765 0.0009828533 -0.0060306119 -3.2087401 0 753700 -3.2087401 -3.2087401 -5.9306383e-06 -6.9693392e-05 7.04583e-05 -1.8556823e-05 -3.2087401 0 753800 -3.2087401 -3.2087401 1.9726177e-07 -3.843846e-08 5.1167689e-07 1.1854688e-07 -3.2087401 0 753900 -3.2087401 -3.2087401 3.4456869e-09 5.7905947e-09 2.6933098e-09 1.8531563e-09 -3.2087401 0 753959 -3.2087401 -3.2087401 -1.7797321e-11 1.640336e-11 -1.80878e-11 -5.1707523e-11 -3.2087401 0 Loop time of 7.79641 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 = -3.2087328339 -3.20874013997 -3.20874013997 Force two-norm initial, final = 0.00609091 3.01724e-13 Force max component initial, final = 0.00590842 8.36604e-14 Final line search alpha, max atom move = 0.5 4.18302e-14 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9919 | 6.9919 | 6.9919 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1871 | 0.1871 | 0.1871 | 0.0 | 2.40 Output | 0.016559 | 0.016559 | 0.016559 | 0.0 | 0.21 Modify | 0.0017676 | 0.0017676 | 0.0017676 | 0.0 | 0.02 Other | | 0.599 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753959 -3.208647 -3.208647 0.36657503 -0.074119176 0.012901221 1.160943 -3.208647 0 754000 -3.2086475 -3.2086475 0.030315106 0.046266027 -0.18628158 0.23096087 -3.2086475 0 754100 -3.2086476 -3.2086476 0.016966361 0.064576276 0.017469663 -0.031146856 -3.2086476 0 754200 -3.2086476 -3.2086476 -0.0038337964 -0.0037230322 -0.0069143757 -0.0008639814 -3.2086476 0 754300 -3.2086476 -3.2086476 0.0014440763 0.0019326443 0.00096901531 0.0014305692 -3.2086476 0 754400 -3.2086476 -3.2086476 -0.00033783704 -4.1672589e-05 -0.00093992444 -3.1914098e-05 -3.2086476 0 754500 -3.2086476 -3.2086476 -8.399838e-06 7.8331803e-06 -2.6668332e-05 -6.364362e-06 -3.2086476 0 754600 -3.2086476 -3.2086476 -2.868817e-08 -8.4047293e-11 -5.3615601e-08 -3.2364863e-08 -3.2086476 0 754636 -3.2086476 -3.2086476 -1.1787264e-07 -2.0093251e-07 -1.4840507e-07 -4.2803417e-09 -3.2086476 0 Loop time of 7.41841 on 1 procs for 677 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20864702013 -3.20864761704 -3.20864761704 Force two-norm initial, final = 0.00173154 3.98073e-10 Force max component initial, final = 0.00168076 2.9091e-10 Final line search alpha, max atom move = 1 2.9091e-10 Iterations, force evaluations = 677 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6679 | 6.6679 | 6.6679 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13249 | 0.13249 | 0.13249 | 0.0 | 1.79 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.017996 | 0.017996 | 0.017996 | 0.0 | 0.24 Other | | 0.5997 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754636 -3.2087834 -3.2087834 -0.53616889 0.11639509 -0.028680912 -1.6962208 -3.2087834 0 754700 -3.2087846 -3.2087846 0.012285444 0.00049833717 0.051979048 -0.015621053 -3.2087846 0 754800 -3.2087847 -3.2087847 0.017467654 0.021139543 0.0023400611 0.028923357 -3.2087847 0 754900 -3.2087847 -3.2087847 -0.00089542171 -0.0025281829 -0.00046890772 0.00031082545 -3.2087847 0 755000 -3.2087847 -3.2087847 2.7657643e-05 0.00010228633 0.00012704599 -0.0001463594 -3.2087847 0 755055 -3.2087847 -3.2087847 2.3117844e-06 2.0986401e-06 2.1599449e-06 2.6767683e-06 -3.2087847 0 Loop time of 4.57133 on 1 procs for 419 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20878336184 -3.2087846588 -3.2087846588 Force two-norm initial, final = 0.00253084 5.84882e-09 Force max component initial, final = 0.00245579 3.87541e-09 Final line search alpha, max atom move = 1 3.87541e-09 Iterations, force evaluations = 419 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.14 | 4.14 | 4.14 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078253 | 0.078253 | 0.078253 | 0.0 | 1.71 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.017336 | 0.017336 | 0.017336 | 0.0 | 0.38 Other | | 0.3355 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755055 -3.2091457 -3.2091457 -1.4151526 0.29480225 -0.068546132 -4.4717139 -3.2091457 0 755100 -3.2091547 -3.2091547 0.21351764 0.38973501 0.35637841 -0.1055605 -3.2091547 0 755200 -3.2091549 -3.2091549 0.021265732 0.013107205 0.0014564581 0.049233533 -3.2091549 0 755300 -3.2091549 -3.2091549 0.0024343744 -0.00096247355 0.0069897398 0.0012758569 -3.2091549 0 755400 -3.2091549 -3.2091549 0.0003255399 0.000567138 0.00046191107 -5.242937e-05 -3.2091549 0 755410 -3.2091549 -3.2091549 -1.1821317e-07 -3.058914e-06 4.7928774e-06 -2.0886029e-06 -3.2091549 0 Loop time of 3.86938 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 = -3.20914567185 -3.20915493187 -3.20915493187 Force two-norm initial, final = 0.00667257 1.40938e-07 Force max component initial, final = 0.00647385 3.44534e-08 Final line search alpha, max atom move = 0.5 1.72267e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.533 | 3.533 | 3.533 | 0.0 | 91.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099433 | 0.099433 | 0.099433 | 0.0 | 2.57 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.02 Other | | 0.236 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755410 -3.209744 -3.209744 -2.3099609 0.43474843 -0.10859704 -7.2560341 -3.209744 0 755500 -3.2097686 -3.2097686 0.0053753418 -0.013007773 -0.0062832614 0.035417059 -3.2097686 0 755600 -3.2097687 -3.2097687 0.009357437 0.019140184 0.021929531 -0.012997404 -3.2097687 0 755700 -3.2097687 -3.2097687 -0.00045332071 -0.00080994739 -0.00085102821 0.00030101348 -3.2097687 0 755800 -3.2097687 -3.2097687 -0.00014283069 0.00010002637 -0.00042883608 -9.9682361e-05 -3.2097687 0 755900 -3.2097687 -3.2097687 -1.3940976e-06 9.0144196e-07 -3.7581846e-06 -1.3255503e-06 -3.2097687 0 756000 -3.2097687 -3.2097687 -2.7534271e-09 1.3172592e-09 -5.7528427e-09 -3.8246978e-09 -3.2097687 0 756095 -3.2097687 -3.2097687 2.1883353e-10 -8.0247633e-11 3.0291801e-10 4.338302e-10 -3.2097687 0 Loop time of 7.48647 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 = -3.20974400627 -3.20976866929 -3.20976866929 Force two-norm initial, final = 0.0108222 8.48593e-13 Force max component initial, final = 0.0105035 6.27985e-13 Final line search alpha, max atom move = 1 6.27985e-13 Iterations, force evaluations = 685 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7157 | 6.7157 | 6.7157 | 0.0 | 89.70 Neigh | 0.00156 | 0.00156 | 0.00156 | 0.0 | 0.02 Comm | 0.23806 | 0.23806 | 0.23806 | 0.0 | 3.18 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.02 Other | | 0.5293 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756095 -3.2105939 -3.2105939 -3.1843 0.58837448 -0.14191982 -9.9993545 -3.2105939 0 756100 -3.2106242 -3.2106242 0.045423913 -1.547968 1.8815579 -0.19731818 -3.2106242 0 756200 -3.2106394 -3.2106394 0.2340997 0.20474171 -0.11970681 0.61726421 -3.2106394 0 756300 -3.2106407 -3.2106407 0.12229197 0.063903527 0.14799317 0.15497921 -3.2106407 0 756400 -3.2106413 -3.2106413 0.087810775 0.097231623 0.082112089 0.084088612 -3.2106413 0 756500 -3.2106416 -3.2106416 0.007172161 0.023148639 0.01935802 -0.020990176 -3.2106416 0 756600 -3.2106416 -3.2106416 -1.7797513e-05 0.00026783044 -9.7253289e-05 -0.00022396969 -3.2106416 0 756700 -3.2106416 -3.2106416 -2.8416749e-05 7.0307078e-05 -8.0604812e-05 -7.4952515e-05 -3.2106416 0 756719 -3.2106416 -3.2106416 7.0768015e-05 7.9587744e-05 4.991622e-05 8.2800082e-05 -3.2106416 0 Loop time of 6.88583 on 1 procs for 624 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21059388176 -3.21064160803 -3.21064160803 Force two-norm initial, final = 0.014915 1.88624e-07 Force max component initial, final = 0.0144717 1.19832e-07 Final line search alpha, max atom move = 1 1.19832e-07 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3103 | 6.3103 | 6.3103 | 0.0 | 91.64 Neigh | 0.019534 | 0.019534 | 0.019534 | 0.0 | 0.28 Comm | 0.097433 | 0.097433 | 0.097433 | 0.0 | 1.41 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0014839 | 0.0014839 | 0.0014839 | 0.0 | 0.02 Other | | 0.4568 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756719 -3.2117162 -3.2117162 -4.0998108 0.67863487 -0.17040857 -12.807659 -3.2117162 0 756800 -3.2117938 -3.2117938 0.061316151 0.24461985 0.16168326 -0.22235466 -3.2117938 0 756900 -3.2117953 -3.2117953 -0.01813073 -0.021561231 -0.035559879 0.0027289183 -3.2117953 0 757000 -3.2117953 -3.2117953 0.029857669 0.039163374 0.032812242 0.017597389 -3.2117953 0 757100 -3.2117953 -3.2117953 0.0013141517 0.0011316656 0.00079636975 0.0020144198 -3.2117953 0 757200 -3.2117953 -3.2117953 -0.00017513698 -0.00013431045 -0.00019570724 -0.00019539324 -3.2117953 0 757300 -3.2117953 -3.2117953 2.4314332e-06 3.2620776e-06 2.6492005e-06 1.3830214e-06 -3.2117953 0 757400 -3.2117953 -3.2117953 -8.2778599e-08 -1.5580727e-07 -1.3658175e-07 4.4053226e-08 -3.2117953 0 757432 -3.2117953 -3.2117953 9.6423529e-11 6.5102067e-10 8.67043e-10 -1.2287931e-09 -3.2117953 0 Loop time of 7.80562 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21171620966 -3.21179532988 -3.21179532988 Force two-norm initial, final = 0.0190972 4.33096e-12 Force max component initial, final = 0.0185309 1.77786e-12 Final line search alpha, max atom move = 0.5 8.8893e-13 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1706 | 7.1706 | 7.1706 | 0.0 | 91.86 Neigh | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.02 Comm | 0.21552 | 0.21552 | 0.21552 | 0.0 | 2.76 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.017966 | 0.017966 | 0.017966 | 0.0 | 0.23 Other | | 0.3997 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757432 -3.2131361 -3.2131361 -5.0255631 0.73483372 -0.1888453 -15.622678 -3.2131361 0 757500 -3.2132535 -3.2132535 -0.5072973 -0.52938983 -0.36032062 -0.63218145 -3.2132535 0 757600 -3.2132552 -3.2132552 -0.18512154 0.053892272 -0.25028322 -0.35897368 -3.2132552 0 757700 -3.2132553 -3.2132553 0.03959186 0.027463735 0.06582664 0.025485205 -3.2132553 0 757800 -3.2132554 -3.2132554 -0.0011364044 0.0013512543 -0.0013943557 -0.0033661117 -3.2132554 0 757900 -3.2132554 -3.2132554 0.00049254947 0.00095449275 0.00034106245 0.0001820932 -3.2132554 0 758000 -3.2132554 -3.2132554 0.00011373018 0.00014163433 8.8120895e-06 0.00019074411 -3.2132554 0 758100 -3.2132554 -3.2132554 7.6397561e-09 9.6886502e-08 -3.5330739e-07 2.7934015e-07 -3.2132554 0 758138 -3.2132554 -3.2132554 -5.4904724e-10 2.1109843e-09 -8.5146361e-09 4.7565101e-09 -3.2132554 0 Loop time of 7.76529 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 = -3.21313613863 -3.21325535056 -3.21325535056 Force two-norm initial, final = 0.0232893 1.79693e-10 Force max component initial, final = 0.0225959 4.47688e-11 Final line search alpha, max atom move = 0.5 2.23844e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0751 | 7.0751 | 7.0751 | 0.0 | 91.11 Neigh | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.02 Comm | 0.18243 | 0.18243 | 0.18243 | 0.0 | 2.35 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.001734 | 0.001734 | 0.001734 | 0.0 | 0.02 Other | | 0.5042 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758138 -3.2148813 -3.2148813 -5.9670399 0.71612449 -0.17856891 -18.438675 -3.2148813 0 758200 -3.2150416 -3.2150416 0.27446667 0.95857604 -0.97160494 0.83642891 -3.2150416 0 758300 -3.2150491 -3.2150491 0.0030562043 0.060883561 -0.082982152 0.031267204 -3.2150491 0 758400 -3.2150492 -3.2150492 0.055964831 0.041910571 0.054142583 0.071841339 -3.2150492 0 758500 -3.2150492 -3.2150492 -0.0047511088 -0.0029474872 -0.0028349484 -0.0084708908 -3.2150492 0 758600 -3.2150492 -3.2150492 -0.0013754279 -0.0014951281 -0.00030339055 -0.002327765 -3.2150492 0 758700 -3.2150492 -3.2150492 -1.550456e-06 -3.7004779e-06 7.0282991e-07 -1.65372e-06 -3.2150492 0 758742 -3.2150492 -3.2150492 -1.8433158e-07 -8.9254378e-08 -2.2039315e-07 -2.4334721e-07 -3.2150492 0 Loop time of 6.63829 on 1 procs for 604 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 = -3.21488128442 -3.21504922932 -3.21504922932 Force two-norm initial, final = 0.0274803 9.94545e-10 Force max component initial, final = 0.0266574 3.51809e-10 Final line search alpha, max atom move = 1 3.51809e-10 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.92 | 5.92 | 5.92 | 0.0 | 89.18 Neigh | 0.037287 | 0.037287 | 0.037287 | 0.0 | 0.56 Comm | 0.1777 | 0.1777 | 0.1777 | 0.0 | 2.68 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.017771 | 0.017771 | 0.017771 | 0.0 | 0.27 Other | | 0.4853 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 758742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758742 -3.2169767 -3.2169767 -6.8969339 0.59984513 -0.11839466 -21.172252 -3.2169767 0 758800 -3.2171818 -3.2171818 -1.107137 -1.4714464 -0.42088332 -1.4290813 -3.2171818 0 758900 -3.2171977 -3.2171977 -0.41471333 0.16867885 -1.0477596 -0.36505928 -3.2171977 0 759000 -3.2172001 -3.2172001 0.070688679 -0.167625 0.30547902 0.074212018 -3.2172001 0 759100 -3.2172006 -3.2172006 0.034260747 0.019750673 0.064294303 0.018737266 -3.2172006 0 759200 -3.2172006 -3.2172006 0.00040676778 0.0053199017 -0.0060639581 0.0019643597 -3.2172006 0 759300 -3.2172006 -3.2172006 0.0012166532 0.0032857112 0.0013210615 -0.0009568129 -3.2172006 0 759400 -3.2172006 -3.2172006 0.00020117484 -5.8572742e-05 0.00039754879 0.00026454845 -3.2172006 0 759456 -3.2172006 -3.2172006 -3.4359726e-09 1.6911866e-06 -1.2855208e-06 -4.1597372e-07 -3.2172006 0 Loop time of 7.84663 on 1 procs for 714 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 = -3.21697665542 -3.21720063381 -3.21720063381 Force two-norm initial, final = 0.031549 1.52515e-08 Force max component initial, final = 0.0305941 2.5527e-09 Final line search alpha, max atom move = 0.5 1.27635e-09 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9843 | 6.9843 | 6.9843 | 0.0 | 89.01 Neigh | 0.053561 | 0.053561 | 0.053561 | 0.0 | 0.68 Comm | 0.12211 | 0.12211 | 0.12211 | 0.0 | 1.56 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0017278 | 0.0017278 | 0.0017278 | 0.0 | 0.02 Other | | 0.6846 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 759456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759456 -3.2194361 -3.2194361 -7.7815331 0.33728654 0.010393749 -23.69228 -3.2194361 0 759500 -3.219702 -3.219702 -0.6804191 -0.30655601 -0.58499624 -1.149705 -3.219702 0 759600 -3.2197176 -3.2197176 -0.070887499 -0.03156276 -0.047022642 -0.1340771 -3.2197176 0 759700 -3.2197191 -3.2197191 -0.1820935 -0.30953628 -0.092695884 -0.14404833 -3.2197191 0 759800 -3.2197195 -3.2197195 -0.074800663 -0.12510433 -0.02165614 -0.077641519 -3.2197195 0 759900 -3.2197197 -3.2197197 -0.0011137517 0.0099608467 -0.010544509 -0.002757593 -3.2197197 0 760000 -3.2197197 -3.2197197 -0.0022342433 0.0017547443 -0.005796118 -0.002661356 -3.2197197 0 760100 -3.2197197 -3.2197197 -9.0786416e-05 0.00060044401 -0.00099786597 0.00012506271 -3.2197197 0 760200 -3.2197197 -3.2197197 5.5513047e-05 0.00018506471 9.8641054e-05 -0.00011716662 -3.2197197 0 760232 -3.2197197 -3.2197197 6.8129169e-06 0.00035793022 -0.00024068934 -9.6802128e-05 -3.2197197 0 Loop time of 8.49078 on 1 procs for 776 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21943609721 -3.21971972366 -3.21971972366 Force two-norm initial, final = 0.0353037 6.51174e-07 Force max component initial, final = 0.0342163 5.16559e-07 Final line search alpha, max atom move = 1 5.16559e-07 Iterations, force evaluations = 776 1541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7047 | 7.7047 | 7.7047 | 0.0 | 90.74 Neigh | 0.021735 | 0.021735 | 0.021735 | 0.0 | 0.26 Comm | 0.28011 | 0.28011 | 0.28011 | 0.0 | 3.30 Output | 0.016583 | 0.016583 | 0.016583 | 0.0 | 0.20 Modify | 0.018198 | 0.018198 | 0.018198 | 0.0 | 0.21 Other | | 0.4494 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 760232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760232 -3.2222473 -3.2222473 -8.5465149 -0.12422373 0.25644595 -25.771767 -3.2222473 0 760300 -3.2225782 -3.2225782 0.9562604 1.2970023 0.79503209 0.77674678 -3.2225782 0 760400 -3.2225858 -3.2225858 0.12311098 0.2460888 0.13046601 -0.0072218873 -3.2225858 0 760500 -3.2225861 -3.2225861 -0.020282002 -0.050831425 0.014922045 -0.024936626 -3.2225861 0 760600 -3.2225862 -3.2225862 -0.002256324 -0.0073015523 -0.011743174 0.012275754 -3.2225862 0 760700 -3.2225862 -3.2225862 0.00033046871 -0.0086378843 -0.00062042739 0.010249718 -3.2225862 0 760800 -3.2225862 -3.2225862 -2.4324186e-07 -2.0871673e-06 -4.1640932e-06 5.5215348e-06 -3.2225862 0 760804 -3.2225862 -3.2225862 -1.8619823e-05 -1.4876247e-05 -4.0224412e-05 -7.5880895e-07 -3.2225862 0 Loop time of 6.29709 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22224734033 -3.22258619298 -3.22258619298 Force two-norm initial, final = 0.0384152 6.32594e-08 Force max component initial, final = 0.0371965 5.80228e-08 Final line search alpha, max atom move = 1 5.80228e-08 Iterations, force evaluations = 572 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5922 | 5.5922 | 5.5922 | 0.0 | 88.81 Neigh | 0.07595 | 0.07595 | 0.07595 | 0.0 | 1.21 Comm | 0.164 | 0.164 | 0.164 | 0.0 | 2.60 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.02 Other | | 0.4634 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 760804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760804 -3.2253481 -3.2253481 -9.0673224 -0.84714612 0.68286121 -27.037682 -3.2253481 0 760900 -3.2257231 -3.2257231 0.75238273 1.3568475 0.086380595 0.81392015 -3.2257231 0 761000 -3.2257236 -3.2257236 0.072263446 0.11717254 0.066432928 0.033184869 -3.2257236 0 761100 -3.2257237 -3.2257237 0.01969878 0.029905678 0.016254098 0.012936564 -3.2257237 0 761200 -3.2257237 -3.2257237 3.3484369e-05 0.00032094362 0.00034047698 -0.0005609675 -3.2257237 0 761300 -3.2257237 -3.2257237 -0.0010873238 -0.0020886509 0.00085406384 -0.0020273842 -3.2257237 0 761320 -3.2257237 -3.2257237 -0.00058244242 -0.00035376275 -0.00054592673 -0.00084763778 -3.2257237 0 Loop time of 5.64088 on 1 procs for 516 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 = -3.22534807312 -3.22572372649 -3.22572372649 Force two-norm initial, final = 0.0403494 1.56704e-06 Force max component initial, final = 0.0389984 1.22269e-06 Final line search alpha, max atom move = 1 1.22269e-06 Iterations, force evaluations = 516 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0498 | 5.0498 | 5.0498 | 0.0 | 89.52 Neigh | 0.10855 | 0.10855 | 0.10855 | 0.0 | 1.92 Comm | 0.12433 | 0.12433 | 0.12433 | 0.0 | 2.20 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.02 Other | | 0.3568 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 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 : 761320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761320 -3.2285944 -3.2285944 -9.1592279 -1.8773749 1.3643585 -26.964667 -3.2285944 0 761400 -3.2289537 -3.2289537 -0.87730847 -3.2806565 0.00045783572 0.64827328 -3.2289537 0 761500 -3.2289678 -3.2289678 -0.10097665 -0.28910578 0.26546871 -0.27929289 -3.2289678 0 761600 -3.2289689 -3.2289689 -0.0070219338 0.16586408 0.11330522 -0.3002351 -3.2289689 0 761700 -3.2289691 -3.2289691 0.025135881 0.032142046 0.06868812 -0.025422522 -3.2289691 0 761800 -3.2289691 -3.2289691 -0.00010273777 0.0021428206 -0.0024684052 1.737124e-05 -3.2289691 0 761900 -3.2289691 -3.2289691 4.5939969e-05 -0.00014794448 -6.5713694e-06 0.00029233575 -3.2289691 0 761963 -3.2289691 -3.2289691 0.00011595843 0.00014226825 0.00031670152 -0.00011109446 -3.2289691 0 Loop time of 7.1139 on 1 procs for 643 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 = -3.22859435418 -3.22896912512 -3.22896912512 Force two-norm initial, final = 0.0403718 5.3169e-07 Force max component initial, final = 0.0388678 4.56233e-07 Final line search alpha, max atom move = 1 4.56233e-07 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.462 | 6.462 | 6.462 | 0.0 | 90.84 Neigh | 0.027292 | 0.027292 | 0.027292 | 0.0 | 0.38 Comm | 0.13152 | 0.13152 | 0.13152 | 0.0 | 1.85 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.017738 | 0.017738 | 0.017738 | 0.0 | 0.25 Other | | 0.4752 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761963 -3.2317326 -3.2317326 -8.6017342 -3.2031568 2.3584949 -24.960541 -3.2317326 0 762000 -3.232034 -3.232034 -0.11294699 -0.088387883 -0.24349923 -0.0069538422 -3.232034 0 762100 -3.2320524 -3.2320524 -0.082727124 -0.071890575 -0.10630472 -0.069986075 -3.2320524 0 762200 -3.2320525 -3.2320525 0.0065961024 0.00531895 0.0053109268 0.0091584304 -3.2320525 0 762300 -3.2320525 -3.2320525 -5.7284236e-05 -4.5243604e-05 0.00017368728 -0.00030029639 -3.2320525 0 762308 -3.2320525 -3.2320525 0.00022551663 -9.2388651e-05 -0.00044656389 0.0012155024 -3.2320525 0 Loop time of 3.83374 on 1 procs for 345 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 = -3.23173258449 -3.23205249461 -3.23205249461 Force two-norm initial, final = 0.0377032 1.87985e-06 Force max component initial, final = 0.0359569 1.75121e-06 Final line search alpha, max atom move = 1 1.75121e-06 Iterations, force evaluations = 345 689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3914 | 3.3914 | 3.3914 | 0.0 | 88.46 Neigh | 0.12867 | 0.12867 | 0.12867 | 0.0 | 3.36 Comm | 0.13189 | 0.13189 | 0.13189 | 0.0 | 3.44 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.02 Other | | 0.1809 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24960 ave 24960 max 24960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24960 Ave neighs/atom = 215.172 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 : 762308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762308 -3.2344079 -3.2344079 -7.1646087 -4.6965277 3.6963111 -20.493609 -3.2344079 0 762400 -3.2346184 -3.2346184 0.85143902 0.11074773 1.6645772 0.77899212 -3.2346184 0 762500 -3.2346215 -3.2346215 0.0057047767 -0.11223626 0.14490723 -0.015556635 -3.2346215 0 762600 -3.2346215 -3.2346215 -0.053917666 -0.087887185 0.0038759986 -0.077741811 -3.2346215 0 762700 -3.2346216 -3.2346216 -0.0049380917 -0.0037673056 -0.0044474238 -0.0065995457 -3.2346216 0 762800 -3.2346216 -3.2346216 0.0045829206 0.0057302181 0.0051573719 0.0028611718 -3.2346216 0 762900 -3.2346216 -3.2346216 -0.00011052098 -0.00035726807 -0.00019548389 0.00022118903 -3.2346216 0 763000 -3.2346216 -3.2346216 -3.3312225e-06 5.6528392e-06 -6.7337343e-07 -1.4973133e-05 -3.2346216 0 763014 -3.2346216 -3.2346216 6.8791218e-09 1.7269812e-07 -1.202658e-07 -3.1794954e-08 -3.2346216 0 Loop time of 7.82735 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 = -3.23440789053 -3.23462156544 -3.23462156544 Force two-norm initial, final = 0.0318054 6.8131e-09 Force max component initial, final = 0.0295063 1.39626e-09 Final line search alpha, max atom move = 0.5 6.98132e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0391 | 7.0391 | 7.0391 | 0.0 | 89.93 Neigh | 0.074379 | 0.074379 | 0.074379 | 0.0 | 0.95 Comm | 0.19932 | 0.19932 | 0.19932 | 0.0 | 2.55 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.017992 | 0.017992 | 0.017992 | 0.0 | 0.23 Other | | 0.4962 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24968 ave 24968 max 24968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24968 Ave neighs/atom = 215.241 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763014 -3.2362487 -3.2362487 -4.9023691 -6.095747 5.1887603 -13.80012 -3.2362487 0 763100 -3.2363401 -3.2363401 0.33554994 -0.30424621 0.90555347 0.40534256 -3.2363401 0 763200 -3.2363438 -3.2363438 -0.31615293 -0.12848693 -0.19241476 -0.62755709 -3.2363438 0 763300 -3.2363442 -3.2363442 0.036147404 0.12646473 0.026934068 -0.044956589 -3.2363442 0 763400 -3.2363442 -3.2363442 -0.014367286 -0.019825885 -0.0043744566 -0.018901517 -3.2363442 0 763500 -3.2363442 -3.2363442 0.0055227943 -2.1237586e-05 0.0082093668 0.0083802538 -3.2363442 0 763600 -3.2363442 -3.2363442 7.8037372e-06 0.00059694429 -0.0007633513 0.00018981822 -3.2363442 0 763700 -3.2363442 -3.2363442 -1.9016408e-05 -1.9170977e-05 1.3960264e-07 -3.8017849e-05 -3.2363442 0 763725 -3.2363442 -3.2363442 -2.6550328e-06 -1.5565235e-06 -2.7828055e-06 -3.6257695e-06 -3.2363442 0 Loop time of 7.87404 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 = -3.23624874807 -3.2363442491 -3.2363442491 Force two-norm initial, final = 0.0236256 7.8057e-09 Force max component initial, final = 0.0198611 5.2187e-09 Final line search alpha, max atom move = 0.5 2.60935e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1035 | 7.1035 | 7.1035 | 0.0 | 90.21 Neigh | 0.020968 | 0.020968 | 0.020968 | 0.0 | 0.27 Comm | 0.268 | 0.268 | 0.268 | 0.0 | 3.40 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0016882 | 0.0016882 | 0.0016882 | 0.0 | 0.02 Other | | 0.4796 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 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 : 763725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763725 -3.2370353 -3.2370353 -2.0581731 -7.0076794 6.5548782 -5.7217181 -3.2370353 0 763800 -3.2370532 -3.2370532 0.031343987 -0.038844162 -0.059431733 0.19230786 -3.2370532 0 763900 -3.2370535 -3.2370535 -0.019472263 0.013731478 0.01172448 -0.083872747 -3.2370535 0 764000 -3.2370535 -3.2370535 0.00077746432 -0.0039216616 -0.0061574917 0.012411546 -3.2370535 0 764100 -3.2370535 -3.2370535 0.0053397306 0.010724181 0.0047066383 0.00058837208 -3.2370535 0 764200 -3.2370535 -3.2370535 0.0013850279 -0.0016131238 0.0044255313 0.0013426761 -3.2370535 0 764300 -3.2370535 -3.2370535 5.5651529e-05 7.1557006e-05 -0.00016069778 0.00025609536 -3.2370535 0 764400 -3.2370535 -3.2370535 -6.6871751e-05 0.00030852456 -0.00021703862 -0.00029210118 -3.2370535 0 764429 -3.2370535 -3.2370535 -9.6349696e-06 7.9731212e-06 3.3347764e-06 -4.0212807e-05 -3.2370535 0 Loop time of 7.71333 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23703529109 -3.23705354644 -3.23705354644 Force two-norm initial, final = 0.0162433 1.05985e-07 Force max component initial, final = 0.0100828 5.78616e-08 Final line search alpha, max atom move = 0.5 2.89308e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9282 | 6.9282 | 6.9282 | 0.0 | 89.82 Neigh | 0.017868 | 0.017868 | 0.017868 | 0.0 | 0.23 Comm | 0.14918 | 0.14918 | 0.14918 | 0.0 | 1.93 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0015924 | 0.0015924 | 0.0015924 | 0.0 | 0.02 Other | | 0.6162 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764429 -3.2368235 -3.2368235 0.68738061 -7.2341554 7.4073166 1.8889806 -3.2368235 0 764500 -3.236828 -3.236828 0.009969579 0.052330145 -0.11952248 0.097101074 -3.236828 0 764600 -3.236828 -3.236828 0.0067319357 0.0083029277 0.00039376235 0.011499117 -3.236828 0 764700 -3.236828 -3.236828 0.0011797207 0.00045153975 0.0048479397 -0.0017603175 -3.236828 0 764782 -3.236828 -3.236828 -6.6382131e-05 -0.00015049838 -0.00018024599 0.00013159798 -3.236828 0 Loop time of 3.91589 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 = -3.23682346071 -3.23682798253 -3.23682798253 Force two-norm initial, final = 0.0151614 5.03462e-07 Force max component initial, final = 0.0106567 2.59255e-07 Final line search alpha, max atom move = 0.5 1.29627e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.575 | 3.575 | 3.575 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06698 | 0.06698 | 0.06698 | 0.0 | 1.71 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.02 Other | | 0.2729 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764782 -3.2359061 -3.2359061 2.7898869 -6.7675006 7.550979 7.5861823 -3.2359061 0 764800 -3.2359314 -3.2359314 -0.071432676 0.00025347314 -0.92787 0.7133185 -3.2359314 0 764900 -3.2359345 -3.2359345 -0.014463979 -0.032932765 -0.043633662 0.033174489 -3.2359345 0 765000 -3.2359346 -3.2359346 -0.026935333 -0.0080955069 -0.019122486 -0.053588007 -3.2359346 0 765100 -3.2359346 -3.2359346 0.0022687838 0.0053092944 0.0026276871 -0.0011306301 -3.2359346 0 765200 -3.2359346 -3.2359346 0.00034978318 5.385674e-05 0.00062043431 0.00037505848 -3.2359346 0 765300 -3.2359346 -3.2359346 4.392666e-05 0.00014180308 -6.5842797e-05 5.5819697e-05 -3.2359346 0 765304 -3.2359346 -3.2359346 5.9013473e-05 0.00012854341 -4.244856e-06 5.274186e-05 -3.2359346 0 Loop time of 5.74395 on 1 procs for 522 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23590614955 -3.23593458915 -3.23593458915 Force two-norm initial, final = 0.0184816 2.075e-07 Force max component initial, final = 0.0109144 1.85012e-07 Final line search alpha, max atom move = 1 1.85012e-07 Iterations, force evaluations = 522 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2706 | 5.2706 | 5.2706 | 0.0 | 91.76 Neigh | 0.017776 | 0.017776 | 0.017776 | 0.0 | 0.31 Comm | 0.075264 | 0.075264 | 0.075264 | 0.0 | 1.31 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.02 Other | | 0.3788 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765304 -3.2346421 -3.2346421 3.9560481 -5.9101779 7.0346781 10.743644 -3.2346421 0 765400 -3.2346941 -3.2346941 0.01839134 -0.15553209 0.15061137 0.060094747 -3.2346941 0 765500 -3.2346948 -3.2346948 0.033997459 0.071704717 0.024816949 0.0054707123 -3.2346948 0 765600 -3.2346948 -3.2346948 -0.029690696 -0.027010143 -0.048856689 -0.013205257 -3.2346948 0 765700 -3.2346949 -3.2346949 -0.020397557 -0.028123267 -0.031305321 -0.0017640831 -3.2346949 0 765800 -3.2346949 -3.2346949 0.00096536111 0.00056318238 0.0006714206 0.0016614804 -3.2346949 0 765848 -3.2346949 -3.2346949 -7.1293144e-05 -5.2037786e-05 -0.00013971337 -2.2128275e-05 -3.2346949 0 Loop time of 5.97063 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23464214001 -3.23469485284 -3.23469485284 Force two-norm initial, final = 0.0208041 2.21658e-07 Force max component initial, final = 0.0154592 2.01042e-07 Final line search alpha, max atom move = 1 2.01042e-07 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3566 | 5.3566 | 5.3566 | 0.0 | 89.72 Neigh | 0.0031309 | 0.0031309 | 0.0031309 | 0.0 | 0.05 Comm | 0.2028 | 0.2028 | 0.2028 | 0.0 | 3.40 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.02 Other | | 0.4066 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765848 -3.233324 -3.233324 4.2436165 -4.8225338 6.069988 11.483395 -3.233324 0 765900 -3.2333801 -3.2333801 -0.94171243 -0.84626792 -0.7099245 -1.2689449 -3.2333801 0 766000 -3.2333828 -3.2333828 -0.19490155 -0.49130687 -0.12013727 0.026739486 -3.2333828 0 766100 -3.2333831 -3.2333831 -0.042046364 -0.15403747 0.030321033 -0.0024226574 -3.2333831 0 766200 -3.2333831 -3.2333831 0.030983171 0.023590894 0.046085209 0.023273408 -3.2333831 0 766300 -3.2333831 -3.2333831 0.0084553923 0.0075652541 0.0069081125 0.01089281 -3.2333831 0 766385 -3.2333831 -3.2333831 0.00041395393 0.00066612651 0.00055416934 2.1565935e-05 -3.2333831 0 Loop time of 5.92905 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23332399256 -3.2333830979 -3.2333830979 Force two-norm initial, final = 0.0204762 1.25214e-06 Force max component initial, final = 0.0165268 9.59037e-07 Final line search alpha, max atom move = 1 9.59037e-07 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2833 | 5.2833 | 5.2833 | 0.0 | 89.11 Neigh | 0.019464 | 0.019464 | 0.019464 | 0.0 | 0.33 Comm | 0.16595 | 0.16595 | 0.16595 | 0.0 | 2.80 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.02 Other | | 0.4589 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766385 -3.2321423 -3.2321423 3.9043866 -3.6967164 4.8760434 10.533833 -3.2321423 0 766400 -3.2321832 -3.2321832 2.6568176 1.8450025 2.8881099 3.2373406 -3.2321832 0 766500 -3.232191 -3.232191 -0.02295045 -0.36744598 0.30452052 -0.0059258912 -3.232191 0 766600 -3.2321916 -3.2321916 0.020715287 0.067704955 -0.053153407 0.047594312 -3.2321916 0 766700 -3.2321917 -3.2321917 -0.0031598219 -0.0065246725 0.0021897813 -0.0051445743 -3.2321917 0 766800 -3.2321917 -3.2321917 -0.0020844847 -0.0016108871 -0.0017390095 -0.0029035574 -3.2321917 0 766900 -3.2321917 -3.2321917 0.00089229836 0.00050806275 0.00098245826 0.0011863741 -3.2321917 0 767000 -3.2321917 -3.2321917 -2.6025669e-05 -2.2224851e-05 -1.3160973e-05 -4.2691183e-05 -3.2321917 0 767089 -3.2321917 -3.2321917 1.6582457e-08 -4.5208455e-08 -2.8405191e-08 1.2336102e-07 -3.2321917 0 Loop time of 7.68812 on 1 procs for 704 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 = -3.23214230465 -3.23219166732 -3.23219166732 Force two-norm initial, final = 0.0180416 3.45736e-10 Force max component initial, final = 0.0151634 1.77569e-10 Final line search alpha, max atom move = 0.5 8.87846e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9053 | 6.9053 | 6.9053 | 0.0 | 89.82 Neigh | 0.019409 | 0.019409 | 0.019409 | 0.0 | 0.25 Comm | 0.121 | 0.121 | 0.121 | 0.0 | 1.57 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0015626 | 0.0015626 | 0.0015626 | 0.0 | 0.02 Other | | 0.6405 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767089 -3.231207 -3.231207 3.1386484 -2.6421205 3.5997768 8.458289 -3.231207 0 767100 -3.2312331 -3.2312331 -0.95883685 -1.7371618 -0.57813406 -0.56121465 -3.2312331 0 767200 -3.231239 -3.231239 0.018009045 0.030852945 -0.045228494 0.068402683 -3.231239 0 767300 -3.231239 -3.231239 0.0015078895 0.0074394474 -0.0077230025 0.0048072237 -3.231239 0 767400 -3.231239 -3.231239 0.00073799139 0.0013805664 0.00080175027 3.165751e-05 -3.231239 0 767500 -3.231239 -3.231239 -0.00048633588 -0.00029865355 -0.00037236475 -0.00078798933 -3.231239 0 767600 -3.231239 -3.231239 0.00016688826 0.00020907356 0.00017345446 0.00011813676 -3.231239 0 767700 -3.231239 -3.231239 -8.3535411e-06 -2.1319072e-05 -1.1115136e-05 7.373585e-06 -3.231239 0 767793 -3.231239 -3.231239 4.5031334e-08 2.3590199e-07 2.2071485e-07 -3.2152284e-07 -3.231239 0 Loop time of 7.67351 on 1 procs for 704 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 = -3.23120702813 -3.23123897843 -3.23123897843 Force two-norm initial, final = 0.0141817 9.9297e-10 Force max component initial, final = 0.0121781 4.62907e-10 Final line search alpha, max atom move = 0.5 2.31453e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8545 | 6.8545 | 6.8545 | 0.0 | 89.33 Neigh | 0.035614 | 0.035614 | 0.035614 | 0.0 | 0.46 Comm | 0.18611 | 0.18611 | 0.18611 | 0.0 | 2.43 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.001538 | 0.001538 | 0.001538 | 0.0 | 0.02 Other | | 0.5955 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767793 -3.2305761 -3.2305761 2.1467997 -1.6438278 2.3254863 5.7587405 -3.2305761 0 767800 -3.2305865 -3.2305865 -0.17110669 -0.30731327 -0.19630236 -0.0097044451 -3.2305865 0 767900 -3.230591 -3.230591 -0.0028886228 -0.024012969 0.021743478 -0.006396377 -3.230591 0 768000 -3.230591 -3.230591 -0.0018943407 0.0043666512 -0.011022982 0.00097330866 -3.230591 0 768100 -3.230591 -3.230591 0.0022813384 -0.00040533597 0.0041386205 0.0031107308 -3.230591 0 768200 -3.230591 -3.230591 0.00018418843 0.00014325608 0.00018313817 0.00022617103 -3.230591 0 768300 -3.230591 -3.230591 0.00035779245 0.00038860576 0.00045773889 0.00022703271 -3.230591 0 768400 -3.230591 -3.230591 0.0002613862 0.00024915752 0.00040703323 0.00012796785 -3.230591 0 768500 -3.230591 -3.230591 -6.6524838e-05 -5.2022241e-05 -8.6593454e-05 -6.0958817e-05 -3.230591 0 768600 -3.230591 -3.230591 -9.2779078e-05 -5.5016326e-05 -0.00013915458 -8.4166326e-05 -3.230591 0 768700 -3.230591 -3.230591 -6.2321113e-05 -5.0117979e-05 -7.8512514e-05 -5.8332846e-05 -3.230591 0 768711 -3.230591 -3.230591 3.3309712e-05 3.8640619e-05 1.807723e-05 4.3211288e-05 -3.230591 0 Loop time of 9.99162 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23057612091 -3.23059104505 -3.23059104505 Force two-norm initial, final = 0.00953234 1.15254e-07 Force max component initial, final = 0.00829268 6.22238e-08 Final line search alpha, max atom move = 1 6.22238e-08 Iterations, force evaluations = 918 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.05 | 9.05 | 9.05 | 0.0 | 90.58 Neigh | 0.01783 | 0.01783 | 0.01783 | 0.0 | 0.18 Comm | 0.17994 | 0.17994 | 0.17994 | 0.0 | 1.80 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.018265 | 0.018265 | 0.018265 | 0.0 | 0.18 Other | | 0.7251 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768711 -3.2302771 -3.2302771 1.0326993 -0.75098147 1.0882561 2.7608232 -3.2302771 0 768800 -3.2302805 -3.2302805 0.099532052 -0.099143171 0.16196641 0.23577292 -3.2302805 0 768900 -3.2302805 -3.2302805 0.011204628 -0.0072329262 0.011001618 0.029845192 -3.2302805 0 769000 -3.2302805 -3.2302805 0.0010838136 0.0019980127 -0.0025002154 0.0037536437 -3.2302805 0 769100 -3.2302805 -3.2302805 -0.00010712018 -3.0289974e-05 -5.1330953e-05 -0.00023973961 -3.2302805 0 769167 -3.2302805 -3.2302805 0.00010692822 0.00024139676 0.0001220547 -4.26668e-05 -3.2302805 0 Loop time of 5.4169 on 1 procs for 456 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23027707155 -3.23028053607 -3.23028053607 Force two-norm initial, final = 0.0045433 4.19417e-07 Force max component initial, final = 0.00397609 3.47681e-07 Final line search alpha, max atom move = 1 3.47681e-07 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9589 | 4.9589 | 4.9589 | 0.0 | 91.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12455 | 0.12455 | 0.12455 | 0.0 | 2.30 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.02 Other | | 0.3323 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769167 -3.2303199 -3.2303199 -0.12257257 0.098248362 -0.11500165 -0.35096443 -3.2303199 0 769200 -3.2303199 -3.2303199 -0.0054873025 -0.011761939 -0.0019873625 -0.0027126062 -3.2303199 0 769300 -3.23032 -3.23032 8.5427591e-05 0.00046454485 -0.00041507244 0.00020681036 -3.23032 0 769400 -3.23032 -3.23032 0.00010739866 3.4835486e-05 0.00012035348 0.00016700702 -3.23032 0 769500 -3.23032 -3.23032 5.4837792e-06 2.2663738e-06 8.9620888e-06 5.2228749e-06 -3.23032 0 769600 -3.23032 -3.23032 7.6646725e-08 -1.7564507e-08 8.9759445e-08 1.5774524e-07 -3.23032 0 769656 -3.23032 -3.23032 -3.3462985e-08 -2.2772722e-08 -1.3079923e-08 -6.4536311e-08 -3.23032 0 Loop time of 5.47482 on 1 procs for 489 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 = -3.23031990148 -3.2303199526 -3.2303199526 Force two-norm initial, final = 0.000565208 1.04759e-10 Force max component initial, final = 0.000505481 9.29495e-11 Final line search alpha, max atom move = 1 9.29495e-11 Iterations, force evaluations = 489 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9628 | 4.9628 | 4.9628 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090128 | 0.090128 | 0.090128 | 0.0 | 1.65 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.02 Other | | 0.4206 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769656 -3.2307028 -3.2307028 -1.2458261 0.91791141 -1.2864135 -3.3689762 -3.2307028 0 769700 -3.2307077 -3.2307077 -0.051215453 -0.13903415 -0.087617403 0.073005191 -3.2307077 0 769800 -3.230708 -3.230708 -0.010513767 -0.02113204 -0.021918183 0.011508922 -3.230708 0 769900 -3.230708 -3.230708 -0.0026575273 -0.0055056074 -0.0050538784 0.002586904 -3.230708 0 770000 -3.230708 -3.230708 -0.00092570803 -0.0019525667 -0.0014614201 0.00063686268 -3.230708 0 770100 -3.230708 -3.230708 -0.00014654218 0.00020901144 -0.00066703492 1.8396936e-05 -3.230708 0 770200 -3.230708 -3.230708 7.1245412e-05 0.00012899705 7.3030502e-05 1.1708684e-05 -3.230708 0 770298 -3.230708 -3.230708 3.4199556e-05 6.6874005e-05 6.7098585e-06 2.9014804e-05 -3.230708 0 Loop time of 7.18738 on 1 procs for 642 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23070275163 -3.23070797466 -3.23070797466 Force two-norm initial, final = 0.00552006 1.07826e-07 Force max component initial, final = 0.00485218 9.63069e-08 Final line search alpha, max atom move = 1 9.63069e-08 Iterations, force evaluations = 642 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4991 | 6.4991 | 6.4991 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13089 | 0.13089 | 0.13089 | 0.0 | 1.82 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0023496 | 0.0023496 | 0.0023496 | 0.0 | 0.03 Other | | 0.5548 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 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 : 770298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770298 -3.2314109 -3.2314109 -2.2751467 1.765605 -2.4395843 -6.1514606 -3.2314109 0 770300 -3.231412 -3.231412 -0.69487769 -1.1973234 -0.85637481 -0.030934851 -3.231412 0 770400 -3.2314285 -3.2314285 0.0029123412 0.092166286 -0.028436582 -0.054992679 -3.2314285 0 770500 -3.2314286 -3.2314286 0.00037489802 0.008435192 -0.01078204 0.0034715417 -3.2314286 0 770600 -3.2314286 -3.2314286 -0.0022385362 0.0083002321 -0.011128634 -0.0038872068 -3.2314286 0 770700 -3.2314286 -3.2314286 -0.00071681511 -0.00030566361 -0.00060183987 -0.0012429418 -3.2314286 0 770800 -3.2314286 -3.2314286 -0.00018509684 -0.00049965644 -0.00027909552 0.00022346144 -3.2314286 0 770900 -3.2314286 -3.2314286 2.3516887e-05 1.4675257e-05 4.1303416e-06 5.1745061e-05 -3.2314286 0 770952 -3.2314286 -3.2314286 -5.3385888e-05 -5.5426489e-05 -5.560989e-05 -4.9121286e-05 -3.2314286 0 Loop time of 7.38612 on 1 procs for 654 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23141085629 -3.23142861971 -3.23142861971 Force two-norm initial, final = 0.0101579 1.34732e-07 Force max component initial, final = 0.00885905 8.00783e-08 Final line search alpha, max atom move = 1 8.00783e-08 Iterations, force evaluations = 654 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6523 | 6.6523 | 6.6523 | 0.0 | 90.07 Neigh | 0.001543 | 0.001543 | 0.001543 | 0.0 | 0.02 Comm | 0.26325 | 0.26325 | 0.26325 | 0.0 | 3.56 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.02 Other | | 0.4671 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770952 -3.2324089 -3.2324089 -3.1459149 2.6500502 -3.5792591 -8.5085359 -3.2324089 0 771000 -3.2324411 -3.2324411 -0.41346378 0.18520319 -0.38453151 -1.041063 -3.2324411 0 771100 -3.2324433 -3.2324433 0.12022155 0.22116911 0.075969472 0.063526065 -3.2324433 0 771200 -3.2324435 -3.2324435 0.0033243138 0.004341704 -0.018875256 0.024506493 -3.2324435 0 771300 -3.2324435 -3.2324435 -0.033029127 -0.016497327 -0.034790689 -0.047799366 -3.2324435 0 771400 -3.2324435 -3.2324435 -0.00023001352 2.365196e-05 -3.1299115e-05 -0.00068239339 -3.2324435 0 771500 -3.2324435 -3.2324435 -0.00085076886 -0.0010468239 -0.00097693382 -0.00052854889 -3.2324435 0 771600 -3.2324435 -3.2324435 -3.1029438e-06 -8.1040795e-06 -4.1679066e-06 2.9631546e-06 -3.2324435 0 771700 -3.2324435 -3.2324435 -2.5677083e-07 -1.9739384e-07 -2.1634145e-07 -3.565772e-07 -3.2324435 0 771800 -3.2324435 -3.2324435 -1.29352e-08 5.1211619e-09 -9.2753871e-09 -3.4651375e-08 -3.2324435 0 771805 -3.2324435 -3.2324435 7.5856723e-08 1.0248641e-07 9.0500441e-09 1.1603371e-07 -3.2324435 0 Loop time of 9.54065 on 1 procs for 853 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 = -3.23240894776 -3.23244351297 -3.23244351297 Force two-norm initial, final = 0.0142347 2.23737e-10 Force max component initial, final = 0.012252 1.67091e-10 Final line search alpha, max atom move = 1 1.67091e-10 Iterations, force evaluations = 853 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4858 | 8.4858 | 8.4858 | 0.0 | 88.94 Neigh | 0.0015869 | 0.0015869 | 0.0015869 | 0.0 | 0.02 Comm | 0.27147 | 0.27147 | 0.27147 | 0.0 | 2.85 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0019283 | 0.0019283 | 0.0019283 | 0.0 | 0.02 Other | | 0.7795 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771805 -3.2336277 -3.2336277 -3.7580973 3.5909865 -4.6949137 -10.170365 -3.2336277 0 771900 -3.2336759 -3.2336759 0.065489916 -0.46734377 0.2462356 0.41757791 -3.2336759 0 772000 -3.2336777 -3.2336777 0.20090586 0.29970365 0.26419978 0.038814137 -3.2336777 0 772100 -3.2336778 -3.2336778 -0.016283423 -0.048062036 -0.0069984266 0.0062101941 -3.2336778 0 772200 -3.2336779 -3.2336779 0.053309081 0.067357925 0.056942074 0.035627245 -3.2336779 0 772300 -3.2336779 -3.2336779 -0.0015670025 -0.0014516374 -0.0015030176 -0.0017463527 -3.2336779 0 772400 -3.2336779 -3.2336779 0.00011821986 -1.2128442e-05 5.5313186e-05 0.00031147485 -3.2336779 0 772500 -3.2336779 -3.2336779 -8.797119e-07 -3.6464446e-08 1.6692706e-07 -2.7695983e-06 -3.2336779 0 772549 -3.2336779 -3.2336779 2.1981806e-06 2.3016381e-06 1.6272842e-06 2.6656194e-06 -3.2336779 0 Loop time of 8.0708 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23362771609 -3.23367786257 -3.23367786257 Force two-norm initial, final = 0.0174148 5.61248e-09 Force max component initial, final = 0.0146425 3.83793e-09 Final line search alpha, max atom move = 1 3.83793e-09 Iterations, force evaluations = 744 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.315 | 7.315 | 7.315 | 0.0 | 90.64 Neigh | 0.0046511 | 0.0046511 | 0.0046511 | 0.0 | 0.06 Comm | 0.16776 | 0.16776 | 0.16776 | 0.0 | 2.08 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.001672 | 0.001672 | 0.001672 | 0.0 | 0.02 Other | | 0.5814 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772549 -3.2349432 -3.2349432 -3.9472071 4.6125289 -5.7360154 -10.718135 -3.2349432 0 772600 -3.2349948 -3.2349948 -0.62574076 -1.1546874 -0.35422301 -0.36831187 -3.2349948 0 772700 -3.234999 -3.234999 -0.22938984 -0.40753973 -0.54169414 0.26106433 -3.234999 0 772800 -3.2349997 -3.2349997 0.001075869 0.095952521 -0.073420171 -0.019304743 -3.2349997 0 772900 -3.2349998 -3.2349998 0.009434864 0.0012500253 0.019064231 0.0079903357 -3.2349998 0 773000 -3.2349998 -3.2349998 0.0061968384 0.006288058 0.0055398178 0.0067626395 -3.2349998 0 773100 -3.2349998 -3.2349998 0.00059102119 0.00071529619 0.00059802197 0.00045974541 -3.2349998 0 773200 -3.2349998 -3.2349998 0.00012532673 0.00013354767 0.0001150102 0.00012742232 -3.2349998 0 773270 -3.2349998 -3.2349998 1.1596303e-06 2.6257544e-06 4.8443734e-06 -3.9912368e-06 -3.2349998 0 Loop time of 7.84639 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 = -3.23494320541 -3.2349998117 -3.2349998117 Force two-norm initial, final = 0.0192047 1.03256e-08 Force max component initial, final = 0.015428 6.97245e-09 Final line search alpha, max atom move = 0.5 3.48622e-09 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0075 | 7.0075 | 7.0075 | 0.0 | 89.31 Neigh | 0.0062158 | 0.0062158 | 0.0062158 | 0.0 | 0.08 Comm | 0.18301 | 0.18301 | 0.18301 | 0.0 | 2.33 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0016105 | 0.0016105 | 0.0016105 | 0.0 | 0.02 Other | | 0.6478 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 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 : 773270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773270 -3.2361518 -3.2361518 -3.5325766 5.6488109 -6.615603 -9.6309378 -3.2361518 0 773300 -3.2361947 -3.2361947 -0.7206661 -1.9347037 -1.2907687 1.0634741 -3.2361947 0 773400 -3.2361981 -3.2361981 0.075239551 0.2895501 0.01609792 -0.079929366 -3.2361981 0 773500 -3.2361985 -3.2361985 -0.027022579 -0.029133958 -0.051983251 4.9473016e-05 -3.2361985 0 773600 -3.2361985 -3.2361985 0.035655209 0.045820855 0.055694353 0.00545042 -3.2361985 0 773700 -3.2361985 -3.2361985 0.0026385828 0.0018445701 0.0010536973 0.0050174809 -3.2361985 0 773800 -3.2361985 -3.2361985 0.00032259247 0.00052252401 0.00043705863 8.1947681e-06 -3.2361985 0 773900 -3.2361985 -3.2361985 1.4711118e-05 1.5455835e-05 2.7983075e-06 2.5879213e-05 -3.2361985 0 774000 -3.2361985 -3.2361985 2.2029654e-07 9.0723342e-07 -1.3560908e-06 1.109747e-06 -3.2361985 0 774100 -3.2361985 -3.2361985 3.3682073e-07 4.1435613e-07 6.7736516e-08 5.2836954e-07 -3.2361985 0 774200 -3.2361985 -3.2361985 -1.3183737e-08 -6.8754744e-09 -9.4306452e-09 -2.324509e-08 -3.2361985 0 774288 -3.2361985 -3.2361985 -2.0125376e-09 -2.8915923e-09 1.1970983e-09 -4.3431188e-09 -3.2361985 0 Loop time of 11.0663 on 1 procs for 1018 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23615184563 -3.23619854018 -3.23619854018 Force two-norm initial, final = 0.0190794 8.73245e-12 Force max component initial, final = 0.0138601 6.25067e-12 Final line search alpha, max atom move = 1 6.25067e-12 Iterations, force evaluations = 1018 2029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9659 | 9.9659 | 9.9659 | 0.0 | 90.06 Neigh | 0.037181 | 0.037181 | 0.037181 | 0.0 | 0.34 Comm | 0.35286 | 0.35286 | 0.35286 | 0.0 | 3.19 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.0022864 | 0.0022864 | 0.0022864 | 0.0 | 0.02 Other | | 0.7077 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 774288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774288 -3.2369623 -3.2369623 -2.3087419 6.5758603 -7.1861999 -6.3158863 -3.2369623 0 774300 -3.2369807 -3.2369807 -0.072151497 -0.522472 -0.28409962 0.59011713 -3.2369807 0 774400 -3.236984 -3.236984 -0.028644922 0.018503022 -0.059354539 -0.04508325 -3.236984 0 774500 -3.236984 -3.236984 -0.00020724638 -0.004180921 -0.00027626908 0.003835451 -3.236984 0 774600 -3.236984 -3.236984 0.0004476303 0.00056745336 0.00048154781 0.00029388974 -3.236984 0 774648 -3.236984 -3.236984 -1.0767194e-06 -3.8957645e-05 -0.00034790327 0.00038363075 -3.236984 0 Loop time of 3.91558 on 1 procs for 360 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 = -3.23696232501 -3.23698401223 -3.23698401223 Force two-norm initial, final = 0.016901 7.75929e-07 Force max component initial, final = 0.01034 5.52017e-07 Final line search alpha, max atom move = 0.5 2.76008e-07 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6096 | 3.6096 | 3.6096 | 0.0 | 92.18 Neigh | 0.0015419 | 0.0015419 | 0.0015419 | 0.0 | 0.04 Comm | 0.099565 | 0.099565 | 0.099565 | 0.0 | 2.54 Output | 0.016535 | 0.016535 | 0.016535 | 0.0 | 0.42 Modify | 0.017121 | 0.017121 | 0.017121 | 0.0 | 0.44 Other | | 0.1713 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774648 -3.2370317 -3.2370317 -0.14022865 7.2288698 -7.2596313 -0.38992445 -3.2370317 0 774700 -3.2370346 -3.2370346 0.036339935 0.023731726 0.036373577 0.048914503 -3.2370346 0 774800 -3.2370346 -3.2370346 -0.00026111697 0.00049912755 0.0016655135 -0.002947992 -3.2370346 0 774900 -3.2370346 -3.2370346 -0.00065294123 -0.0012399884 -0.00094299244 0.00022415713 -3.2370346 0 775000 -3.2370346 -3.2370346 -6.5336868e-06 6.5702919e-05 5.7455336e-06 -9.1049513e-05 -3.2370346 0 775003 -3.2370346 -3.2370346 -3.5486393e-08 -3.0243112e-06 4.371993e-06 -1.454141e-06 -3.2370346 0 Loop time of 3.8172 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 = -3.23703168133 -3.23703462018 -3.23703462018 Force two-norm initial, final = 0.0147509 7.9725e-08 Force max component initial, final = 0.0104444 1.5469e-08 Final line search alpha, max atom move = 0.5 7.73448e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3843 | 3.3843 | 3.3843 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070636 | 0.070636 | 0.070636 | 0.0 | 1.85 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.02 Other | | 0.3613 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775003 -3.2360815 -3.2360815 2.8157064 7.3100351 -6.71233 7.849414 -3.2360815 0 775100 -3.2361117 -3.2361117 -0.060237063 -0.16019822 -0.099411685 0.07889872 -3.2361117 0 775200 -3.2361118 -3.2361118 -6.8698807e-05 -0.0051616149 0.007253183 -0.0022976646 -3.2361118 0 775300 -3.2361118 -3.2361118 -0.0024415047 0.0091730958 -0.0030810995 -0.013416511 -3.2361118 0 775400 -3.2361118 -3.2361118 -6.4916184e-05 -6.8325964e-06 -0.00057620652 0.00038829056 -3.2361118 0 775500 -3.2361118 -3.2361118 -2.9917534e-06 8.5105061e-07 2.6479294e-05 -3.6305605e-05 -3.2361118 0 775600 -3.2361118 -3.2361118 -6.8315542e-08 -2.0381766e-05 7.659466e-06 1.2517353e-05 -3.2361118 0 775607 -3.2361118 -3.2361118 -3.282501e-06 -1.7510951e-06 -8.41515e-06 3.1874197e-07 -3.2361118 0 Loop time of 6.50092 on 1 procs for 604 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23608153174 -3.23611177017 -3.23611177017 Force two-norm initial, final = 0.0184853 1.29311e-08 Force max component initial, final = 0.0112929 1.21116e-08 Final line search alpha, max atom move = 1 1.21116e-08 Iterations, force evaluations = 604 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9387 | 5.9387 | 5.9387 | 0.0 | 91.35 Neigh | 0.001493 | 0.001493 | 0.001493 | 0.0 | 0.02 Comm | 0.1606 | 0.1606 | 0.1606 | 0.0 | 2.47 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 0.02 Other | | 0.3986 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775607 -3.2340599 -3.2340599 6.0367055 6.633277 -5.6018603 17.0787 -3.2340599 0 775700 -3.2341856 -3.2341856 -0.5497194 -0.0079180731 -0.95292565 -0.68831448 -3.2341856 0 775800 -3.2341877 -3.2341877 -0.034114683 -0.11418169 0.077330758 -0.065493114 -3.2341877 0 775900 -3.2341877 -3.2341877 -0.0080700239 -0.026115516 -0.0094480634 0.011353508 -3.2341877 0 776000 -3.2341877 -3.2341877 0.00064853089 0.00012134281 0.0025356496 -0.0007113997 -3.2341877 0 776100 -3.2341877 -3.2341877 0.00012779425 0.00071899536 0.0007547285 -0.0010903411 -3.2341877 0 776200 -3.2341877 -3.2341877 2.1645766e-05 7.6575362e-05 3.0054462e-05 -4.1692525e-05 -3.2341877 0 776300 -3.2341877 -3.2341877 -2.2551656e-08 2.8901303e-07 -1.2523034e-07 -2.3143766e-07 -3.2341877 0 776400 -3.2341877 -3.2341877 5.5280185e-08 3.614569e-08 4.0829095e-08 8.8865771e-08 -3.2341877 0 776499 -3.2341877 -3.2341877 -8.2535044e-11 -1.7395124e-10 -1.6118319e-10 8.7529303e-11 -3.2341877 0 Loop time of 9.65987 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23405988773 -3.23418769743 -3.23418769743 Force two-norm initial, final = 0.0284335 4.36823e-13 Force max component initial, final = 0.0245742 2.50342e-13 Final line search alpha, max atom move = 1 2.50342e-13 Iterations, force evaluations = 892 1781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5764 | 8.5764 | 8.5764 | 0.0 | 88.78 Neigh | 0.01939 | 0.01939 | 0.01939 | 0.0 | 0.20 Comm | 0.3424 | 0.3424 | 0.3424 | 0.0 | 3.54 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.022503 | 0.022503 | 0.022503 | 0.0 | 0.23 Other | | 0.6988 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25060 ave 25060 max 25060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25060 Ave neighs/atom = 216.034 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776499 -3.2312082 -3.2312082 8.8322366 5.3018772 -4.1802437 25.375076 -3.2312082 0 776500 -3.2312214 -3.2312214 -5.6512206 -5.3240355 -7.8679682 -3.7616581 -3.2312214 0 776600 -3.2314683 -3.2314683 0.43563425 0.34066645 0.87197985 0.094256454 -3.2314683 0 776700 -3.2314721 -3.2314721 -0.11838362 0.16227508 0.026499871 -0.5439258 -3.2314721 0 776800 -3.231474 -3.231474 -0.22940353 -0.18669675 -0.26580421 -0.23570962 -3.231474 0 776900 -3.2314752 -3.2314752 0.041875746 -0.17110356 0.17547458 0.12125621 -3.2314752 0 777000 -3.2314753 -3.2314753 0.0013395782 0.00035960072 0.0020998875 0.0015592464 -3.2314753 0 777100 -3.2314753 -3.2314753 -0.0008184298 -0.0037980037 0.0017838567 -0.00044114239 -3.2314753 0 777164 -3.2314753 -3.2314753 -9.8847237e-05 -7.2602422e-05 -7.9643789e-05 -0.0001442955 -3.2314753 0 Loop time of 7.24274 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23120821565 -3.23147525137 -3.23147525137 Force two-norm initial, final = 0.0391556 2.61416e-07 Force max component initial, final = 0.0365222 2.07656e-07 Final line search alpha, max atom move = 1 2.07656e-07 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5302 | 6.5302 | 6.5302 | 0.0 | 90.16 Neigh | 0.038791 | 0.038791 | 0.038791 | 0.0 | 0.54 Comm | 0.16884 | 0.16884 | 0.16884 | 0.0 | 2.33 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.02 Other | | 0.5031 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 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 : 777164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777164 -3.2279397 -3.2279397 10.650621 3.6471868 -2.7805126 31.085188 -3.2279397 0 777200 -3.2283033 -3.2283033 1.0376462 0.07300647 0.90129079 2.1386413 -3.2283033 0 777300 -3.2283246 -3.2283246 -0.031856123 0.047260131 -0.34023551 0.197407 -3.2283246 0 777400 -3.2283247 -3.2283247 0.026658037 0.024093932 0.11033712 -0.054456936 -3.2283247 0 777500 -3.2283247 -3.2283247 -0.0021559414 -0.012577856 0.0012873384 0.0048226937 -3.2283247 0 777568 -3.2283247 -3.2283247 -3.7769195e-05 -9.7176825e-05 3.5321533e-05 -5.1452294e-05 -3.2283247 0 Loop time of 4.36536 on 1 procs for 404 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22793966712 -3.22832469784 -3.22832469784 Force two-norm initial, final = 0.046903 2.11462e-07 Force max component initial, final = 0.0447603 1.40017e-07 Final line search alpha, max atom move = 0.5 7.00087e-08 Iterations, force evaluations = 404 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9319 | 3.9319 | 3.9319 | 0.0 | 90.07 Neigh | 0.0060978 | 0.0060978 | 0.0060978 | 0.0 | 0.14 Comm | 0.085895 | 0.085895 | 0.085895 | 0.0 | 1.97 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.02 Other | | 0.3404 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777568 -3.2246373 -3.2246373 11.340394 2.04038 -1.663971 33.644774 -3.2246373 0 777600 -3.2250544 -3.2250544 0.88809735 0.52297086 0.096412013 2.0449092 -3.2250544 0 777700 -3.2250768 -3.2250768 -0.068186744 -0.24014482 -0.10871522 0.14429981 -3.2250768 0 777800 -3.225077 -3.225077 -0.0072727337 -0.0020902578 -0.027580195 0.0078522521 -3.225077 0 777900 -3.225077 -3.225077 -0.0044661836 -0.0026369839 -0.015121094 0.0043595267 -3.225077 0 778000 -3.225077 -3.225077 0.00012428264 0.00022645431 -0.00089677051 0.0010431641 -3.225077 0 778100 -3.225077 -3.225077 -6.9193156e-05 0.00012994425 -8.1921558e-05 -0.00025560216 -3.225077 0 778200 -3.225077 -3.225077 7.8599739e-05 0.00010617245 -5.4567837e-05 0.00018419461 -3.225077 0 778274 -3.225077 -3.225077 -4.4312822e-09 -4.6462817e-08 7.5573834e-08 -4.2404863e-08 -3.225077 0 Loop time of 7.76305 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 = -3.22463731467 -3.22507699993 -3.22507699993 Force two-norm initial, final = 0.0503685 8.5939e-09 Force max component initial, final = 0.0484727 2.14517e-09 Final line search alpha, max atom move = 0.5 1.07258e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9491 | 6.9491 | 6.9491 | 0.0 | 89.51 Neigh | 0.003819 | 0.003819 | 0.003819 | 0.0 | 0.05 Comm | 0.20697 | 0.20697 | 0.20697 | 0.0 | 2.67 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.03849 | 0.03849 | 0.03849 | 0.0 | 0.50 Other | | 0.5644 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 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 : 778274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778274 -3.2215497 -3.2215497 11.135343 0.76046319 -0.86000619 33.505572 -3.2215497 0 778300 -3.2219514 -3.2219514 -0.50770099 -1.460327 -0.1640039 0.10122794 -3.2219514 0 778400 -3.2219744 -3.2219744 0.52396708 0.91817949 -0.037330417 0.69105217 -3.2219744 0 778500 -3.2219782 -3.2219782 -0.40034864 -0.69281143 -0.3070784 -0.20115609 -3.2219782 0 778600 -3.2219797 -3.2219797 0.17127154 0.1718339 0.25885897 0.083121739 -3.2219797 0 778700 -3.2219804 -3.2219804 -0.11340997 -0.12666926 -0.0865077 -0.12705296 -3.2219804 0 778800 -3.2219804 -3.2219804 0.0025923682 0.0021424334 0.0018258492 0.0038088218 -3.2219804 0 778900 -3.2219804 -3.2219804 -0.00066197122 0.00018989597 -0.00066665651 -0.0015091531 -3.2219804 0 779000 -3.2219804 -3.2219804 5.111375e-06 1.2466198e-05 1.5644156e-05 -1.2776229e-05 -3.2219804 0 779002 -3.2219804 -3.2219804 -5.3082075e-07 -3.2138519e-06 -1.3552946e-06 2.9766842e-06 -3.2219804 0 Loop time of 7.88266 on 1 procs for 728 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 = -3.22154974112 -3.2219804201 -3.2219804201 Force two-norm initial, final = 0.050013 1.58707e-08 Force max component initial, final = 0.0483023 4.63675e-09 Final line search alpha, max atom move = 0.5 2.31837e-09 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0505 | 7.0505 | 7.0505 | 0.0 | 89.44 Neigh | 0.022101 | 0.022101 | 0.022101 | 0.0 | 0.28 Comm | 0.23987 | 0.23987 | 0.23987 | 0.0 | 3.04 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0016043 | 0.0016043 | 0.0016043 | 0.0 | 0.02 Other | | 0.5683 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 779002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779002 -3.2187979 -3.2187979 10.333308 -0.12782529 -0.36001526 31.487765 -3.2187979 0 779100 -3.2191763 -3.2191763 0.09910244 0.7904006 0.013775594 -0.50686887 -3.2191763 0 779200 -3.2191773 -3.2191773 0.15599022 0.17125011 0.22339529 0.073325257 -3.2191773 0 779300 -3.2191776 -3.2191776 -0.023404832 -0.03712933 0.0054950253 -0.038580192 -3.2191776 0 779400 -3.2191777 -3.2191777 -0.015535922 -0.020090235 -0.016245565 -0.010271968 -3.2191777 0 779500 -3.2191777 -3.2191777 -0.017314915 -0.010944864 -0.022238917 -0.018760963 -3.2191777 0 779600 -3.2191777 -3.2191777 -0.00061747509 -0.00074887649 -0.00052476021 -0.00057878859 -3.2191777 0 779670 -3.2191777 -3.2191777 -3.6945022e-05 -8.3277569e-05 -3.0111614e-05 2.5541161e-06 -3.2191777 0 Loop time of 7.1918 on 1 procs for 668 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21879787024 -3.21917774092 -3.21917774092 Force two-norm initial, final = 0.0469529 1.41182e-07 Force max component initial, final = 0.0454231 1.20223e-07 Final line search alpha, max atom move = 1 1.20223e-07 Iterations, force evaluations = 668 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5128 | 6.5128 | 6.5128 | 0.0 | 90.56 Neigh | 0.035623 | 0.035623 | 0.035623 | 0.0 | 0.50 Comm | 0.16412 | 0.16412 | 0.16412 | 0.0 | 2.28 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.017768 | 0.017768 | 0.017768 | 0.0 | 0.25 Other | | 0.4612 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779670 -3.2164204 -3.2164204 9.2308407 -0.65927296 -0.064306454 28.416101 -3.2164204 0 779700 -3.2167093 -3.2167093 0.17930554 -0.099489151 0.62024034 0.017165414 -3.2167093 0 779800 -3.2167311 -3.2167311 0.071756009 -0.0072878153 -0.086589131 0.30914497 -3.2167311 0 779900 -3.2167313 -3.2167313 0.014675585 0.010929118 -0.02244221 0.055539846 -3.2167313 0 780000 -3.2167314 -3.2167314 -0.00071568249 -0.0076023184 -0.027894802 0.033350073 -3.2167314 0 780100 -3.2167314 -3.2167314 0.0082864175 -0.0049491967 0.0085723762 0.021236073 -3.2167314 0 780200 -3.2167314 -3.2167314 0.00011672694 0.00010464548 7.4368351e-05 0.00017116697 -3.2167314 0 780300 -3.2167314 -3.2167314 5.2897133e-06 6.7992139e-06 4.4773804e-06 4.5925455e-06 -3.2167314 0 780400 -3.2167314 -3.2167314 -2.4842808e-07 -2.0312422e-07 -1.9574158e-07 -3.4641843e-07 -3.2167314 0 780500 -3.2167314 -3.2167314 9.3712108e-08 1.0805914e-07 1.1107344e-07 6.2003743e-08 -3.2167314 0 780502 -3.2167314 -3.2167314 -1.6279205e-08 -1.8423147e-08 -1.8695131e-08 -1.1719336e-08 -3.2167314 0 Loop time of 9.02287 on 1 procs for 832 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 = -3.21642035453 -3.21673138107 -3.21673138107 Force two-norm initial, final = 0.0423591 4.2997e-11 Force max component initial, final = 0.0410184 2.70007e-11 Final line search alpha, max atom move = 1 2.70007e-11 Iterations, force evaluations = 832 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0754 | 8.0754 | 8.0754 | 0.0 | 89.50 Neigh | 0.019345 | 0.019345 | 0.019345 | 0.0 | 0.21 Comm | 0.28599 | 0.28599 | 0.28599 | 0.0 | 3.17 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0019479 | 0.0019479 | 0.0019479 | 0.0 | 0.02 Other | | 0.6398 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780502 -3.2167321 -3.2167321 -0.0023482605 -0.00055119212 0.00083545792 -0.0073290473 -3.2167321 0 780600 -3.2167321 -3.2167321 3.2481238e-05 7.2471548e-05 -4.6118323e-06 2.9583998e-05 -3.2167321 0 780700 -3.2167321 -3.2167321 1.7835547e-06 -3.2817208e-07 3.8067616e-06 1.8720747e-06 -3.2167321 0 780800 -3.2167321 -3.2167321 3.7486322e-09 6.9077445e-10 7.4393397e-09 3.1157825e-09 -3.2167321 0 780859 -3.2167321 -3.2167321 1.5588894e-11 -1.7144689e-10 2.1635203e-10 1.8615419e-12 -3.2167321 0 Loop time of 3.87427 on 1 procs for 357 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 = -3.21673206747 -3.21673206749 -3.21673206749 Force two-norm initial, final = 1.10148e-05 4.79202e-13 Force max component initial, final = 1.05858e-05 3.12492e-13 Final line search alpha, max atom move = 0.5 1.56246e-13 Iterations, force evaluations = 357 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4319 | 3.4319 | 3.4319 | 0.0 | 88.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066854 | 0.066854 | 0.066854 | 0.0 | 1.73 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.02 Other | | 0.3746 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780859 -3.2144143 -3.2144143 7.9919088 -0.91474288 0.091035386 24.799434 -3.2144143 0 780900 -3.2146379 -3.2146379 -0.98282781 0.0052043314 -1.0395769 -1.9141109 -3.2146379 0 781000 -3.2146515 -3.2146515 0.70173524 0.61101325 0.10618668 1.3880058 -3.2146515 0 781100 -3.2146538 -3.2146538 -0.10071865 -0.24945514 -0.26848131 0.21578051 -3.2146538 0 781200 -3.2146541 -3.2146541 0.002097415 -0.07943362 0.029929424 0.055796441 -3.2146541 0 781300 -3.2146541 -3.2146541 0.0026804326 0.01439649 0.0015283871 -0.0078835792 -3.2146541 0 781400 -3.2146541 -3.2146541 -0.00047740929 -0.00093119932 -0.00055261883 5.1590277e-05 -3.2146541 0 781500 -3.2146541 -3.2146541 -6.4383618e-06 5.6052739e-07 7.7108885e-06 -2.7586501e-05 -3.2146541 0 781565 -3.2146541 -3.2146541 -6.6760057e-09 5.2857958e-08 -3.6075791e-08 -3.6810185e-08 -3.2146541 0 Loop time of 7.73869 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 = -3.21441430253 -3.21465411098 -3.21465411098 Force two-norm initial, final = 0.0369696 8.4301e-09 Force max component initial, final = 0.0358195 1.8893e-09 Final line search alpha, max atom move = 0.5 9.4465e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0917 | 7.0917 | 7.0917 | 0.0 | 91.64 Neigh | 0.0030508 | 0.0030508 | 0.0030508 | 0.0 | 0.04 Comm | 0.18913 | 0.18913 | 0.18913 | 0.0 | 2.44 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.018141 | 0.018141 | 0.018141 | 0.0 | 0.23 Other | | 0.4364 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781565 -3.2127549 -3.2127549 6.7320695 -0.99700631 0.16334799 21.029867 -3.2127549 0 781600 -3.2129189 -3.2129189 2.470866 1.0761654 3.2143106 3.122122 -3.2129189 0 781700 -3.2129297 -3.2129297 -0.54069658 -0.27820423 -0.75690534 -0.58698017 -3.2129297 0 781800 -3.2129301 -3.2129301 0.050462061 -0.029493532 0.071927829 0.10895189 -3.2129301 0 781900 -3.2129301 -3.2129301 -0.010304897 0.018330237 -0.0005210615 -0.048723865 -3.2129301 0 782000 -3.2129301 -3.2129301 0.00014720281 0.00081912473 0.0011202953 -0.0014978115 -3.2129301 0 782100 -3.2129301 -3.2129301 -1.8151408e-05 -2.5242751e-05 -3.2737304e-06 -2.5937744e-05 -3.2129301 0 782200 -3.2129301 -3.2129301 -7.2039849e-08 -9.3411256e-08 -9.5503987e-08 -2.7204304e-08 -3.2129301 0 782257 -3.2129301 -3.2129301 -1.1321372e-08 -8.9770703e-09 -1.9884111e-08 -5.1029352e-09 -3.2129301 0 Loop time of 7.57162 on 1 procs for 692 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21275488552 -3.21293010688 -3.21293010688 Force two-norm initial, final = 0.0313561 4.46242e-11 Force max component initial, final = 0.0303916 2.87482e-11 Final line search alpha, max atom move = 1 2.87482e-11 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7641 | 6.7641 | 6.7641 | 0.0 | 89.34 Neigh | 0.054905 | 0.054905 | 0.054905 | 0.0 | 0.73 Comm | 0.10099 | 0.10099 | 0.10099 | 0.0 | 1.33 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0017447 | 0.0017447 | 0.0017447 | 0.0 | 0.02 Other | | 0.6496 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782257 -3.2114139 -3.2114139 5.5160421 -0.94780386 0.17825256 17.317678 -3.2114139 0 782300 -3.2115304 -3.2115304 -0.11455732 -0.52471634 -0.15220411 0.3332485 -3.2115304 0 782400 -3.2115348 -3.2115348 0.0042460877 -0.0083225484 0.0315384 -0.010477588 -3.2115348 0 782500 -3.2115348 -3.2115348 -0.00050069667 0.00050411776 0.0063466329 -0.0083528407 -3.2115348 0 782600 -3.2115348 -3.2115348 -0.00073860183 0.0016044473 -0.0029464996 -0.0008737532 -3.2115348 0 782700 -3.2115348 -3.2115348 -0.00039491112 -9.6924946e-05 0.00027906475 -0.0013668732 -3.2115348 0 782800 -3.2115348 -3.2115348 0.00014660245 0.00015736081 0.00025005989 3.2386652e-05 -3.2115348 0 782900 -3.2115348 -3.2115348 5.0489173e-05 0.00010018682 -8.9762982e-06 6.0256995e-05 -3.2115348 0 782963 -3.2115348 -3.2115348 -1.0443783e-08 1.5975293e-06 3.9245052e-06 -5.5533659e-06 -3.2115348 0 Loop time of 7.7135 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 = -3.21141385832 -3.21153479964 -3.21153479964 Force two-norm initial, final = 0.0258256 5.64646e-08 Force max component initial, final = 0.0250391 1.22794e-08 Final line search alpha, max atom move = 0.5 6.13972e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.986 | 6.986 | 6.986 | 0.0 | 90.57 Neigh | 0.020994 | 0.020994 | 0.020994 | 0.0 | 0.27 Comm | 0.20345 | 0.20345 | 0.20345 | 0.0 | 2.64 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0017169 | 0.0017169 | 0.0017169 | 0.0 | 0.02 Other | | 0.5011 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782963 -3.2103628 -3.2103628 4.36734 -0.81080369 0.16096717 13.751857 -3.2103628 0 783000 -3.2104367 -3.2104367 0.29447544 -0.029025001 0.74703408 0.16541724 -3.2104367 0 783100 -3.2104402 -3.2104402 0.079475777 -0.060354778 0.079728173 0.21905394 -3.2104402 0 783200 -3.2104405 -3.2104405 0.039715037 0.013195068 0.02289352 0.083056522 -3.2104405 0 783300 -3.2104405 -3.2104405 0.0072602059 -0.0090507338 0.017415914 0.013415437 -3.2104405 0 783400 -3.2104405 -3.2104405 -0.0036848531 -0.0072705685 -0.0081141764 0.0043301857 -3.2104405 0 783500 -3.2104405 -3.2104405 -0.00036332487 -0.0014295449 0.00060787958 -0.0002683093 -3.2104405 0 783600 -3.2104405 -3.2104405 -9.3117093e-05 -3.8597405e-05 -0.00012979035 -0.00011096353 -3.2104405 0 783680 -3.2104405 -3.2104405 -2.2540527e-05 -5.6543334e-05 1.1749991e-05 -2.2828238e-05 -3.2104405 0 Loop time of 7.77316 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21036280541 -3.21044050908 -3.21044050908 Force two-norm initial, final = 0.0205099 9.70782e-08 Force max component initial, final = 0.0198916 8.1817e-08 Final line search alpha, max atom move = 1 8.1817e-08 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9514 | 6.9514 | 6.9514 | 0.0 | 89.43 Neigh | 0.020979 | 0.020979 | 0.020979 | 0.0 | 0.27 Comm | 0.23619 | 0.23619 | 0.23619 | 0.0 | 3.04 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.017901 | 0.017901 | 0.017901 | 0.0 | 0.23 Other | | 0.5464 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783680 -3.2095775 -3.2095775 3.2824279 -0.65512981 0.13696736 10.365446 -3.2095775 0 783700 -3.2096181 -3.2096181 -0.15220282 -1.5078355 1.768355 -0.71712794 -3.2096181 0 783800 -3.2096222 -3.2096222 0.10029561 -0.064330636 0.13435003 0.23086745 -3.2096222 0 783900 -3.2096224 -3.2096224 -0.073729035 -0.11443411 -0.058153864 -0.04859913 -3.2096224 0 784000 -3.2096224 -3.2096224 -0.0014340412 -0.024792257 -0.022231331 0.042721464 -3.2096224 0 784100 -3.2096224 -3.2096224 0.015837735 0.0056183317 0.014053441 0.027841431 -3.2096224 0 784200 -3.2096224 -3.2096224 0.00010558559 7.5147471e-05 0.00018427201 5.7337292e-05 -3.2096224 0 784208 -3.2096224 -3.2096224 3.4929928e-06 2.0915543e-05 1.0766517e-05 -2.1203081e-05 -3.2096224 0 Loop time of 5.68839 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.20957745612 -3.20962244507 -3.20962244507 Force two-norm initial, final = 0.0154613 5.42377e-08 Force max component initial, final = 0.0149983 3.06804e-08 Final line search alpha, max atom move = 0.5 1.53402e-08 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0989 | 5.0989 | 5.0989 | 0.0 | 89.64 Neigh | 0.03562 | 0.03562 | 0.03562 | 0.0 | 0.63 Comm | 0.10817 | 0.10817 | 0.10817 | 0.0 | 1.90 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.02 Other | | 0.4443 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 784208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784208 -3.2090382 -3.2090382 2.245347 -0.47022454 0.093915144 7.1123505 -3.2090382 0 784300 -3.209059 -3.209059 0.21093141 -0.13442097 0.2189335 0.54828169 -3.209059 0 784400 -3.2090599 -3.2090599 0.063757985 0.21832612 0.062171798 -0.089223963 -3.2090599 0 784500 -3.20906 -3.20906 0.0066835905 -0.01096681 0.0047137073 0.026303874 -3.20906 0 784600 -3.20906 -3.20906 -0.011923031 -0.018071281 -0.01496001 -0.0027378019 -3.20906 0 784700 -3.20906 -3.20906 0.0030392367 0.0029673401 0.0031395126 0.0030108573 -3.20906 0 784800 -3.20906 -3.20906 -0.00071922866 -0.00040716778 -0.00071866384 -0.0010318544 -3.20906 0 784900 -3.20906 -3.20906 0.00012280098 7.2444803e-05 0.000102462 0.00019349615 -3.20906 0 785000 -3.20906 -3.20906 8.2761357e-05 8.9606064e-05 9.4800726e-05 6.3877281e-05 -3.20906 0 785100 -3.20906 -3.20906 1.01138e-06 -1.9320775e-06 3.3416962e-06 1.6245213e-06 -3.20906 0 785200 -3.20906 -3.20906 3.3212771e-08 -2.3195167e-07 2.2503881e-07 1.0655117e-07 -3.20906 0 785270 -3.20906 -3.20906 -6.75527e-12 -8.2429576e-09 5.1854482e-09 3.0372435e-09 -3.20906 0 Loop time of 11.3712 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.20903824149 -3.20905997781 -3.20905997781 Force two-norm initial, final = 0.0106122 2.91748e-11 Force max component initial, final = 0.0102939 1.19326e-11 Final line search alpha, max atom move = 0.5 5.96629e-12 Iterations, force evaluations = 1062 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.245 | 10.245 | 10.245 | 0.0 | 90.09 Neigh | 0.0030968 | 0.0030968 | 0.0030968 | 0.0 | 0.03 Comm | 0.26508 | 0.26508 | 0.26508 | 0.0 | 2.33 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.022649 | 0.022649 | 0.022649 | 0.0 | 0.20 Other | | 0.8351 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785270 -3.208731 -3.208731 1.2760168 -0.27110904 0.053845495 4.0453139 -3.208731 0 785300 -3.2087377 -3.2087377 -0.034853678 -0.064380124 -0.025558743 -0.014622167 -3.2087377 0 785400 -3.2087382 -3.2087382 -0.0040875626 0.019172241 0.013381173 -0.044816102 -3.2087382 0 785500 -3.2087382 -3.2087382 -0.0029026518 0.00034747351 0.0024998816 -0.01155531 -3.2087382 0 785564 -3.2087382 -3.2087382 0.00031215806 0.0003464659 0.00039835399 0.00019165431 -3.2087382 0 Loop time of 3.13489 on 1 procs for 294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20873101511 -3.20873818889 -3.20873818889 Force two-norm initial, final = 0.0060368 9.00886e-07 Force max component initial, final = 0.005856 5.76713e-07 Final line search alpha, max atom move = 1 5.76713e-07 Iterations, force evaluations = 294 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7959 | 2.7959 | 2.7959 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06335 | 0.06335 | 0.06335 | 0.0 | 2.02 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.02 Other | | 0.2749 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785564 -3.2086479 -3.2086479 0.35570496 -0.071388155 0.012795086 1.1257079 -3.2086479 0 785600 -3.2086484 -3.2086484 0.063356992 0.11445367 0.098613259 -0.022995952 -3.2086484 0 785700 -3.2086485 -3.2086485 -0.063338216 -0.055777556 -0.094467132 -0.039769959 -3.2086485 0 785800 -3.2086485 -3.2086485 0.0073370139 0.009109878 0.0017219646 0.011179199 -3.2086485 0 785900 -3.2086485 -3.2086485 -0.0008472463 0.00056033758 -0.00078959469 -0.0023124818 -3.2086485 0 786000 -3.2086485 -3.2086485 -0.0027890015 -0.0039457959 -0.00072143535 -0.0036997733 -3.2086485 0 786100 -3.2086485 -3.2086485 -0.00022959634 -0.00016415954 -0.00019204066 -0.00033258882 -3.2086485 0 786200 -3.2086485 -3.2086485 -3.2898279e-05 -6.8147549e-06 -4.5664593e-05 -4.6215488e-05 -3.2086485 0 786270 -3.2086485 -3.2086485 -5.7697306e-08 1.531014e-07 -2.2660898e-07 -9.9584339e-08 -3.2086485 0 Loop time of 7.6076 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.20864791502 -3.20864847549 -3.20864847549 Force two-norm initial, final = 0.00167893 1.74506e-08 Force max component initial, final = 0.00162975 3.84734e-09 Final line search alpha, max atom move = 0.5 1.92367e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.052 | 7.052 | 7.052 | 0.0 | 92.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15317 | 0.15317 | 0.15317 | 0.0 | 2.01 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0015945 | 0.0015945 | 0.0015945 | 0.0 | 0.02 Other | | 0.4005 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786270 -3.208787 -3.208787 -0.54710388 0.11866431 -0.029194657 -1.7307813 -3.208787 0 786300 -3.2087882 -3.2087882 -0.12389572 -0.077461955 -0.11346642 -0.18075879 -3.2087882 0 786400 -3.2087883 -3.2087883 0.050179424 0.060352389 0.11034293 -0.020157044 -3.2087883 0 786500 -3.2087883 -3.2087883 0.001080832 -0.00054810732 0.0009214055 0.0028691977 -3.2087883 0 786600 -3.2087883 -3.2087883 -0.00053746052 -0.00084549477 -0.00065508512 -0.00011180167 -3.2087883 0 786625 -3.2087883 -3.2087883 1.0656275e-08 1.3788849e-07 -3.694673e-07 2.6354763e-07 -3.2087883 0 Loop time of 3.84881 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 = -3.20878698869 -3.20878833935 -3.20878833935 Force two-norm initial, final = 0.00258239 2.17863e-08 Force max component initial, final = 0.00250582 4.27249e-09 Final line search alpha, max atom move = 0.5 2.13624e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5093 | 3.5093 | 3.5093 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034033 | 0.034033 | 0.034033 | 0.0 | 0.88 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.017088 | 0.017088 | 0.017088 | 0.0 | 0.44 Other | | 0.2883 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786625 -3.2091521 -3.2091521 -1.4259962 0.29689432 -0.069059281 -4.5058237 -3.2091521 0 786700 -3.2091615 -3.2091615 0.013358526 0.0045641907 0.011979595 0.023531792 -3.2091615 0 786800 -3.2091615 -3.2091615 0.0077913109 0.011068891 0.016767723 -0.0044626808 -3.2091615 0 786900 -3.2091615 -3.2091615 0.00019387942 0.00019351067 0.00038208688 6.0407074e-06 -3.2091615 0 786980 -3.2091615 -3.2091615 -9.3402608e-09 -4.1417695e-07 -1.4203035e-06 1.8064597e-06 -3.2091615 0 Loop time of 3.88023 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 = -3.20915212131 -3.20916152278 -3.20916152278 Force two-norm initial, final = 0.00672344 3.86945e-08 Force max component initial, final = 0.00652322 9.28434e-09 Final line search alpha, max atom move = 0.5 4.64217e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4986 | 3.4986 | 3.4986 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066914 | 0.066914 | 0.066914 | 0.0 | 1.72 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.02 Other | | 0.3136 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786980 -3.2097534 -3.2097534 -2.3208659 0.43656406 -0.10909686 -7.2900648 -3.2097534 0 787000 -3.2097756 -3.2097756 0.20178239 0.1532654 0.183977 0.26810476 -3.2097756 0 787100 -3.2097783 -3.2097783 -0.052038753 -0.06131705 -0.076187277 -0.01861193 -3.2097783 0 787200 -3.2097783 -3.2097783 0.006611717 0.0086468882 0.009881179 0.0013070839 -3.2097783 0 787300 -3.2097783 -3.2097783 -0.00053584021 -0.00072539677 -0.00071451296 -0.00016761089 -3.2097783 0 787372 -3.2097783 -3.2097783 0.00019524256 0.0002146393 2.6690384e-05 0.000344398 -3.2097783 0 Loop time of 4.27237 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 = -3.20975344568 -3.20977834128 -3.20977834128 Force two-norm initial, final = 0.0108729 5.92416e-07 Force max component initial, final = 0.0105527 4.98527e-07 Final line search alpha, max atom move = 1 4.98527e-07 Iterations, force evaluations = 392 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9146 | 3.9146 | 3.9146 | 0.0 | 91.63 Neigh | 0.001585 | 0.001585 | 0.001585 | 0.0 | 0.04 Comm | 0.13394 | 0.13394 | 0.13394 | 0.0 | 3.13 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.02 Other | | 0.2211 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787372 -3.2106065 -3.2106065 -3.1981042 0.58258437 -0.14263014 -10.034267 -3.2106065 0 787400 -3.2106517 -3.2106517 -0.04038159 -0.47983435 -0.042464388 0.40115396 -3.2106517 0 787500 -3.2106546 -3.2106546 -0.080289458 -0.016276297 -0.063955691 -0.16063638 -3.2106546 0 787600 -3.2106546 -3.2106546 0.017199714 0.0061760467 0.02541482 0.020008275 -3.2106546 0 787700 -3.2106546 -3.2106546 -0.0026320619 -0.0029937222 -0.0022682082 -0.0026342551 -3.2106546 0 787756 -3.2106546 -3.2106546 -7.2028333e-05 -7.2694808e-05 -7.1687262e-05 -7.1702929e-05 -3.2106546 0 Loop time of 4.22667 on 1 procs for 384 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21060653043 -3.21065459147 -3.21065459147 Force two-norm initial, final = 0.0149665 2.07918e-07 Force max component initial, final = 0.0145222 1.05178e-07 Final line search alpha, max atom move = 1 1.05178e-07 Iterations, force evaluations = 384 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7456 | 3.7456 | 3.7456 | 0.0 | 88.62 Neigh | 0.01954 | 0.01954 | 0.01954 | 0.0 | 0.46 Comm | 0.13788 | 0.13788 | 0.13788 | 0.0 | 3.26 Output | 0.016452 | 0.016452 | 0.016452 | 0.0 | 0.39 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.02 Other | | 0.3063 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787756 -3.2117324 -3.2117324 -4.1111799 0.6794795 -0.17085585 -12.842163 -3.2117324 0 787800 -3.2118068 -3.2118068 -1.2025126 0.44588139 -0.98558605 -3.0678332 -3.2118068 0 787900 -3.2118117 -3.2118117 -0.26800467 -0.31796377 -0.28691344 -0.1991368 -3.2118117 0 788000 -3.2118119 -3.2118119 -0.0076674691 -0.026660334 -0.011325413 0.01498334 -3.2118119 0 788100 -3.2118119 -3.2118119 0.022467348 0.020595662 -0.028917523 0.075723904 -3.2118119 0 788200 -3.2118119 -3.2118119 0.0002497259 0.00096676636 -0.00062584602 0.00040825737 -3.2118119 0 788300 -3.2118119 -3.2118119 0.0044760767 0.0088821132 0.0032426653 0.0013034516 -3.2118119 0 788400 -3.2118119 -3.2118119 4.2992155e-06 -1.9451427e-05 0.00011173298 -7.9383905e-05 -3.2118119 0 788463 -3.2118119 -3.2118119 1.3010516e-07 -3.5870864e-08 1.5071369e-07 2.7547266e-07 -3.2118119 0 Loop time of 7.63151 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 = -3.21173236407 -3.21181192097 -3.21181192097 Force two-norm initial, final = 0.0191486 1.17003e-08 Force max component initial, final = 0.0185808 2.16966e-09 Final line search alpha, max atom move = 0.5 1.08483e-09 Iterations, force evaluations = 707 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.005 | 7.005 | 7.005 | 0.0 | 91.79 Neigh | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.02 Comm | 0.10034 | 0.10034 | 0.10034 | 0.0 | 1.31 Output | 0.016673 | 0.016673 | 0.016673 | 0.0 | 0.22 Modify | 0.0015945 | 0.0015945 | 0.0015945 | 0.0 | 0.02 Other | | 0.5063 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788463 -3.2131561 -3.2131561 -5.0369841 0.73514083 -0.18896821 -15.657125 -3.2131561 0 788500 -3.2132693 -3.2132693 0.029344202 -0.2480852 0.091163628 0.24495417 -3.2132693 0 788600 -3.2132757 -3.2132757 0.30687344 0.46878657 0.44894678 0.0028869525 -3.2132757 0 788700 -3.2132759 -3.2132759 -0.090805331 -0.014644881 -0.15524926 -0.10252185 -3.2132759 0 788800 -3.2132759 -3.2132759 0.026937133 0.013869579 0.024644574 0.042297245 -3.2132759 0 788900 -3.2132759 -3.2132759 0.00029347775 -0.00077357144 0.00058718108 0.0010668236 -3.2132759 0 789000 -3.2132759 -3.2132759 -8.5802929e-06 -1.339419e-05 -4.8350416e-06 -7.511647e-06 -3.2132759 0 789100 -3.2132759 -3.2132759 1.1805186e-06 -1.1104988e-06 4.1509408e-06 5.0111394e-07 -3.2132759 0 789200 -3.2132759 -3.2132759 3.4033312e-08 -5.206261e-08 1.4686873e-08 1.3947567e-07 -3.2132759 0 789300 -3.2132759 -3.2132759 -2.389899e-08 -1.3115547e-08 -1.8324558e-08 -4.0256864e-08 -3.2132759 0 789400 -3.2132759 -3.2132759 1.7492971e-08 1.5627421e-08 2.2531679e-08 1.4319814e-08 -3.2132759 0 789447 -3.2132759 -3.2132759 -7.8963572e-09 -1.3311506e-08 -1.0652992e-08 2.7542599e-10 -3.2132759 0 Loop time of 10.6907 on 1 procs for 984 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21315612804 -3.21327588477 -3.21327588477 Force two-norm initial, final = 0.0233406 2.47137e-11 Force max component initial, final = 0.0226456 1.92442e-11 Final line search alpha, max atom move = 1 1.92442e-11 Iterations, force evaluations = 984 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7349 | 9.7349 | 9.7349 | 0.0 | 91.06 Neigh | 0.001581 | 0.001581 | 0.001581 | 0.0 | 0.01 Comm | 0.29791 | 0.29791 | 0.29791 | 0.0 | 2.79 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0022006 | 0.0022006 | 0.0022006 | 0.0 | 0.02 Other | | 0.6538 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789447 -3.2149054 -3.2149054 -5.9785111 0.71542982 -0.17829013 -18.472673 -3.2149054 0 789500 -3.2150695 -3.2150695 -2.1774838 -1.3610648 -1.9128233 -3.2585634 -3.2150695 0 789600 -3.2150739 -3.2150739 0.0065141805 0.023917489 0.036004257 -0.040379205 -3.2150739 0 789700 -3.215074 -3.215074 0.10562193 0.10095667 0.074515551 0.14139357 -3.215074 0 789800 -3.215074 -3.215074 0.0011410654 -0.023052114 0.0098218697 0.01665344 -3.215074 0 789900 -3.215074 -3.215074 -0.0076757984 -0.012481342 -0.0054064886 -0.0051395641 -3.215074 0 790000 -3.215074 -3.215074 0.0016005786 0.0026877686 -0.00053536076 0.0026493281 -3.215074 0 790100 -3.215074 -3.215074 -6.5055945e-05 4.4454946e-05 0.00071230827 -0.00095193105 -3.215074 0 790200 -3.215074 -3.215074 2.9647912e-05 3.9146101e-05 2.6544901e-05 2.3252735e-05 -3.215074 0 790300 -3.215074 -3.215074 2.5655762e-05 3.3839189e-05 3.7008266e-05 6.1198323e-06 -3.215074 0 790400 -3.215074 -3.215074 1.1312567e-06 1.1236053e-06 3.3982673e-06 -1.1281024e-06 -3.215074 0 790500 -3.215074 -3.215074 2.3576733e-09 1.6264982e-09 2.3160157e-09 3.1305059e-09 -3.215074 0 790600 -3.215074 -3.215074 3.1127496e-09 9.3728174e-09 1.5631416e-09 -1.59771e-09 -3.215074 0 790700 -3.215074 -3.215074 2.1811289e-11 2.0871382e-11 3.2867048e-11 1.1695438e-11 -3.215074 0 790736 -3.215074 -3.215074 -4.0332522e-11 -1.4653113e-11 -8.9770143e-11 -1.6574308e-11 -3.215074 0 Loop time of 14.1268 on 1 procs for 1289 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21490543967 -3.21507403014 -3.21507403014 Force two-norm initial, final = 0.027531 1.40053e-13 Force max component initial, final = 0.0267064 1.29725e-13 Final line search alpha, max atom move = 1 1.29725e-13 Iterations, force evaluations = 1289 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.648 | 12.648 | 12.648 | 0.0 | 89.53 Neigh | 0.021049 | 0.021049 | 0.021049 | 0.0 | 0.15 Comm | 0.31411 | 0.31411 | 0.31411 | 0.0 | 2.22 Output | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.00 Modify | 0.019332 | 0.019332 | 0.019332 | 0.0 | 0.14 Other | | 1.124 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 790736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790736 -3.2170052 -3.2170052 -6.9081115 0.59769145 -0.11743607 -21.20459 -3.2170052 0 790800 -3.2172137 -3.2172137 -1.2371493 -2.1223277 -1.028551 -0.5605692 -3.2172137 0 790900 -3.217228 -3.217228 0.17039189 0.68438131 -0.050277569 -0.12292806 -3.217228 0 791000 -3.2172297 -3.2172297 0.11181975 0.12714966 0.26767065 -0.059361072 -3.2172297 0 791100 -3.2172299 -3.2172299 -0.014709058 -0.0014350819 -0.033374461 -0.0093176308 -3.2172299 0 791200 -3.2172299 -3.2172299 -0.01216466 -0.0054483353 -0.021072874 -0.0099727699 -3.2172299 0 791300 -3.2172299 -3.2172299 0.0031992066 0.0069505538 0.015154563 -0.012507497 -3.2172299 0 791400 -3.2172299 -3.2172299 1.2408961e-05 7.9968155e-06 1.6099362e-05 1.3130705e-05 -3.2172299 0 791453 -3.2172299 -3.2172299 1.1802592e-06 -1.5017567e-06 2.8088554e-06 2.2336791e-06 -3.2172299 0 Loop time of 7.8795 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21700522953 -3.21722992459 -3.21722992459 Force two-norm initial, final = 0.0315971 9.0501e-09 Force max component initial, final = 0.0306406 4.05678e-09 Final line search alpha, max atom move = 0.5 2.02839e-09 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0604 | 7.0604 | 7.0604 | 0.0 | 89.61 Neigh | 0.037221 | 0.037221 | 0.037221 | 0.0 | 0.47 Comm | 0.24868 | 0.24868 | 0.24868 | 0.0 | 3.16 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0017455 | 0.0017455 | 0.0017455 | 0.0 | 0.02 Other | | 0.5311 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 791453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791453 -3.2194691 -3.2194691 -7.791719 0.33306622 0.012476368 -23.7207 -3.2194691 0 791500 -3.2197236 -3.2197236 -3.2393833 -3.3619969 -1.8704541 -4.4856987 -3.2197236 0 791600 -3.21975 -3.21975 -0.15191532 0.77619097 -0.57940295 -0.65253398 -3.21975 0 791700 -3.219753 -3.219753 -0.14545393 -0.3846184 -0.079847842 0.028104449 -3.219753 0 791800 -3.2197534 -3.2197534 0.11591865 0.096432982 0.037260654 0.21406232 -3.2197534 0 791900 -3.2197534 -3.2197534 0.00084562681 0.041751129 -0.03965707 0.00044282219 -3.2197534 0 792000 -3.2197535 -3.2197535 0.012329859 0.019952449 0.013767084 0.0032700452 -3.2197535 0 792100 -3.2197535 -3.2197535 -0.00049614004 -0.00015742471 -0.0019977946 0.00066679921 -3.2197535 0 792200 -3.2197535 -3.2197535 -0.0061970969 -0.0034570291 -0.0071024843 -0.0080317771 -3.2197535 0 792300 -3.2197535 -3.2197535 0.0001560437 0.00015905128 -0.00065412041 0.00096320022 -3.2197535 0 792400 -3.2197535 -3.2197535 2.4836674e-05 4.8254779e-05 2.455576e-05 1.6994831e-06 -3.2197535 0 792473 -3.2197535 -3.2197535 -1.2778056e-05 9.4476573e-06 -1.1979526e-05 -3.5802299e-05 -3.2197535 0 Loop time of 11.244 on 1 procs for 1020 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21946911915 -3.21975346105 -3.21975346105 Force two-norm initial, final = 0.0353461 6.68653e-08 Force max component initial, final = 0.034257 5.17056e-08 Final line search alpha, max atom move = 1 5.17056e-08 Iterations, force evaluations = 1020 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.191 | 10.191 | 10.191 | 0.0 | 90.64 Neigh | 0.020231 | 0.020231 | 0.020231 | 0.0 | 0.18 Comm | 0.2483 | 0.2483 | 0.2483 | 0.0 | 2.21 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.035112 | 0.035112 | 0.035112 | 0.0 | 0.31 Other | | 0.7485 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 792473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792473 -3.2222844 -3.2222844 -8.5545041 -0.13158801 0.26052802 -25.792452 -3.2222844 0 792500 -3.2225888 -3.2225888 -1.3584164 -1.1885223 -1.2328061 -1.6539208 -3.2225888 0 792600 -3.2226233 -3.2226233 0.43604347 0.30093186 0.7479507 0.25924787 -3.2226233 0 792700 -3.2226237 -3.2226237 -0.0055550625 -0.021998971 0.049605041 -0.044271258 -3.2226237 0 792800 -3.2226238 -3.2226238 -0.048347529 -0.084277702 -0.0065959809 -0.054168903 -3.2226238 0 792900 -3.2226238 -3.2226238 0.0018459025 -0.0038814852 -0.0079043974 0.01732359 -3.2226238 0 793000 -3.2226238 -3.2226238 -1.4645052e-05 -1.0313862e-05 -1.1446744e-05 -2.2174551e-05 -3.2226238 0 793010 -3.2226238 -3.2226238 -1.5455922e-06 1.9553553e-06 3.769756e-06 -1.0361888e-05 -3.2226238 0 Loop time of 5.9773 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22228437328 -3.2226237986 -3.2226237986 Force two-norm initial, final = 0.0384463 2.92491e-08 Force max component initial, final = 0.0372261 1.49558e-08 Final line search alpha, max atom move = 1 1.49558e-08 Iterations, force evaluations = 537 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3215 | 5.3215 | 5.3215 | 0.0 | 89.03 Neigh | 0.043476 | 0.043476 | 0.043476 | 0.0 | 0.73 Comm | 0.13037 | 0.13037 | 0.13037 | 0.0 | 2.18 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.02 Other | | 0.4803 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 793010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793010 -3.2253878 -3.2253878 -9.0710637 -0.85765843 0.68940142 -27.044934 -3.2253878 0 793100 -3.2257501 -3.2257501 -0.75149652 0.6952077 -1.1891442 -1.760553 -3.2257501 0 793200 -3.2257605 -3.2257605 0.020320938 0.033519019 0.46149079 -0.43404699 -3.2257605 0 793300 -3.2257623 -3.2257623 -0.10481408 0.33366748 -0.060406952 -0.58770277 -3.2257623 0 793400 -3.2257636 -3.2257636 0.29854671 0.34328118 0.31868391 0.23367504 -3.2257636 0 793500 -3.2257637 -3.2257637 -0.042960609 -0.028700186 -0.06348247 -0.036699172 -3.2257637 0 793600 -3.2257637 -3.2257637 0.025440742 0.029120282 0.027148342 0.020053603 -3.2257637 0 793700 -3.2257637 -3.2257637 -0.0073710559 -0.010268594 -0.0051011055 -0.0067434683 -3.2257637 0 793800 -3.2257637 -3.2257637 0.0011068333 -0.0025027213 0.0061526815 -0.00032946053 -3.2257637 0 793900 -3.2257637 -3.2257637 0.00053485199 0.00080276461 0.0006433866 0.00015840477 -3.2257637 0 794000 -3.2257637 -3.2257637 0.00040730876 0.0006910385 0.00037577457 0.00015511322 -3.2257637 0 794056 -3.2257637 -3.2257637 8.8677423e-05 0.00020188443 2.7285912e-05 3.6861923e-05 -3.2257637 0 Loop time of 11.5206 on 1 procs for 1046 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22538783714 -3.22576371656 -3.22576371656 Force two-norm initial, final = 0.0403611 6.46385e-07 Force max component initial, final = 0.0390085 2.90965e-07 Final line search alpha, max atom move = 1 2.90965e-07 Iterations, force evaluations = 1046 2089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.429 | 10.429 | 10.429 | 0.0 | 90.53 Neigh | 0.12908 | 0.12908 | 0.12908 | 0.0 | 1.12 Comm | 0.21703 | 0.21703 | 0.21703 | 0.0 | 1.88 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.002517 | 0.002517 | 0.002517 | 0.0 | 0.02 Other | | 0.7423 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 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 : 794056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794056 -3.2286344 -3.2286344 -9.1554794 -1.8911831 1.3750334 -26.950289 -3.2286344 0 794100 -3.2289917 -3.2289917 1.389614 4.1184277 2.4810523 -2.4306379 -3.2289917 0 794200 -3.2290086 -3.2290086 -0.22540946 -0.29646445 -0.16591749 -0.21384644 -3.2290086 0 794300 -3.2290087 -3.2290087 0.00058047455 0.002057495 0.0020901304 -0.0024062018 -3.2290087 0 794400 -3.2290087 -3.2290087 -7.9535043e-05 0.00034269714 -0.00016444237 -0.0004168599 -3.2290087 0 794414 -3.2290087 -3.2290087 7.3596694e-05 0.00026720867 -0.00011295402 6.6535432e-05 -3.2290087 0 Loop time of 3.99849 on 1 procs for 358 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 = -3.22863437238 -3.22900873122 -3.22900873122 Force two-norm initial, final = 0.0403529 5.30929e-07 Force max component initial, final = 0.0388468 3.84879e-07 Final line search alpha, max atom move = 0.5 1.92439e-07 Iterations, force evaluations = 358 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5508 | 3.5508 | 3.5508 | 0.0 | 88.80 Neigh | 0.063039 | 0.063039 | 0.063039 | 0.0 | 1.58 Comm | 0.13381 | 0.13381 | 0.13381 | 0.0 | 3.35 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.02 Other | | 0.2498 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24964 ave 24964 max 24964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24964 Ave neighs/atom = 215.207 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794414 -3.2317688 -3.2317688 -8.5887877 -3.2204116 2.3722752 -24.918227 -3.2317688 0 794500 -3.2320815 -3.2320815 -1.2577481 -1.1718807 -2.2920571 -0.30930656 -3.2320815 0 794600 -3.2320873 -3.2320873 0.14466679 0.13814836 0.22858755 0.06726445 -3.2320873 0 794700 -3.2320875 -3.2320875 -0.11008106 -0.13875676 -0.092854085 -0.098632349 -3.2320875 0 794800 -3.2320876 -3.2320876 -0.0082601761 -0.020019408 0.0016310889 -0.0063922088 -3.2320876 0 794900 -3.2320876 -3.2320876 -0.0027291213 -0.0060015221 0.0031357394 -0.0053215812 -3.2320876 0 795000 -3.2320876 -3.2320876 -4.8952807e-05 1.7874532e-06 -0.00010028495 -4.8360922e-05 -3.2320876 0 795018 -3.2320876 -3.2320876 -2.7096987e-05 -6.4831246e-06 -3.5055301e-05 -3.9752536e-05 -3.2320876 0 Loop time of 6.70408 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23176883498 -3.23208763003 -3.23208763003 Force two-norm initial, final = 0.0376459 1.12039e-07 Force max component initial, final = 0.0358957 5.72723e-08 Final line search alpha, max atom move = 1 5.72723e-08 Iterations, force evaluations = 604 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8886 | 5.8886 | 5.8886 | 0.0 | 87.84 Neigh | 0.061158 | 0.061158 | 0.061158 | 0.0 | 0.91 Comm | 0.11307 | 0.11307 | 0.11307 | 0.0 | 1.69 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0014753 | 0.0014753 | 0.0014753 | 0.0 | 0.02 Other | | 0.6395 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24964 ave 24964 max 24964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24964 Ave neighs/atom = 215.207 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795018 -3.2344355 -3.2344355 -7.1402989 -4.7142382 3.7142244 -20.420883 -3.2344355 0 795100 -3.2346418 -3.2346418 -1.4589153 -1.8016717 -1.4157737 -1.1593005 -3.2346418 0 795200 -3.2346472 -3.2346472 -0.22005335 -0.097954228 -0.031059322 -0.5311465 -3.2346472 0 795300 -3.2346475 -3.2346475 -0.065322358 -0.019936605 -0.13067412 -0.045356345 -3.2346475 0 795400 -3.2346476 -3.2346476 0.013029578 -0.00041691034 0.046191181 -0.0066855354 -3.2346476 0 795500 -3.2346476 -3.2346476 0.0020147802 0.0046404521 0.0052592824 -0.0038553939 -3.2346476 0 795600 -3.2346476 -3.2346476 -0.00040459757 0.0044525419 0.0031801253 -0.0088464599 -3.2346476 0 795700 -3.2346476 -3.2346476 -0.00037863804 0.00097645458 0.0012857611 -0.0033981298 -3.2346476 0 795800 -3.2346476 -3.2346476 0.0001563318 0.0002277622 0.0002265195 1.4713693e-05 -3.2346476 0 795900 -3.2346476 -3.2346476 3.9681517e-05 -1.2211814e-05 -2.2745709e-05 0.00015400207 -3.2346476 0 796000 -3.2346476 -3.2346476 -9.035459e-06 -1.0851322e-05 -1.0729263e-05 -5.5257924e-06 -3.2346476 0 796073 -3.2346476 -3.2346476 2.5101028e-07 -1.3078703e-07 -1.5523035e-07 1.0390482e-06 -3.2346476 0 Loop time of 11.7161 on 1 procs for 1055 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 = -3.23443547877 -3.23464757917 -3.23464757917 Force two-norm initial, final = 0.0317107 1.747e-09 Force max component initial, final = 0.0294014 1.49619e-09 Final line search alpha, max atom move = 0.5 7.48094e-10 Iterations, force evaluations = 1055 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.59 | 10.59 | 10.59 | 0.0 | 90.39 Neigh | 0.058315 | 0.058315 | 0.058315 | 0.0 | 0.50 Comm | 0.34389 | 0.34389 | 0.34389 | 0.0 | 2.94 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.018931 | 0.018931 | 0.018931 | 0.0 | 0.16 Other | | 0.7043 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24972 ave 24972 max 24972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24972 Ave neighs/atom = 215.276 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796073 -3.2362636 -3.2362636 -4.868275 -6.1097809 5.2064927 -13.701537 -3.2362636 0 796100 -3.236346 -3.236346 -1.1637987 -2.6366877 -0.91227304 0.05756461 -3.236346 0 796200 -3.236356 -3.236356 0.055833262 -0.51695463 0.59986951 0.084584909 -3.236356 0 796300 -3.2363576 -3.2363576 -0.086147134 -0.036702903 -0.0093959178 -0.21234258 -3.2363576 0 796400 -3.2363577 -3.2363577 -0.010714677 -0.0063132283 -0.069514309 0.043683504 -3.2363577 0 796500 -3.2363577 -3.2363577 0.0022204373 -0.001353998 0.0079497156 6.5594314e-05 -3.2363577 0 796600 -3.2363577 -3.2363577 0.00024923033 0.00042896467 0.00071976868 -0.00040104235 -3.2363577 0 796700 -3.2363577 -3.2363577 1.2950572e-06 9.1230918e-06 -9.7688375e-06 4.5309172e-06 -3.2363577 0 796787 -3.2363577 -3.2363577 -1.6715809e-07 -3.133986e-07 -2.4769845e-08 -1.6330581e-07 -3.2363577 0 Loop time of 7.94552 on 1 procs for 714 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 = -3.23626358027 -3.23635772012 -3.23635772012 Force two-norm initial, final = 0.0235128 5.60778e-10 Force max component initial, final = 0.0197191 4.50983e-10 Final line search alpha, max atom move = 0.5 2.25491e-10 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.188 | 7.188 | 7.188 | 0.0 | 90.47 Neigh | 0.020985 | 0.020985 | 0.020985 | 0.0 | 0.26 Comm | 0.19966 | 0.19966 | 0.19966 | 0.0 | 2.51 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0018187 | 0.0018187 | 0.0018187 | 0.0 | 0.02 Other | | 0.5348 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 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 : 796787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796787 -3.2370362 -3.2370362 -2.0209201 -7.0139017 6.568156 -5.6170147 -3.2370362 0 796800 -3.2370515 -3.2370515 0.61521757 -0.48159973 2.3945659 -0.067313421 -3.2370515 0 796900 -3.2370539 -3.2370539 0.019801712 0.010777843 0.058354872 -0.0097275801 -3.2370539 0 797000 -3.2370539 -3.2370539 0.0082285181 0.0036522964 0.010147052 0.010886206 -3.2370539 0 797100 -3.2370539 -3.2370539 0.0020057364 0.0041692459 0.0002613408 0.0015866226 -3.2370539 0 797200 -3.2370539 -3.2370539 -0.00031295913 -0.00087910024 -0.0008547301 0.00079495294 -3.2370539 0 797279 -3.2370539 -3.2370539 -3.6080542e-05 -3.9331904e-05 -4.8989999e-05 -1.9919722e-05 -3.2370539 0 Loop time of 5.45658 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23703623571 -3.23705392237 -3.23705392237 Force two-norm initial, final = 0.0161781 9.51168e-08 Force max component initial, final = 0.0100918 7.04615e-08 Final line search alpha, max atom move = 1 7.04615e-08 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8539 | 4.8539 | 4.8539 | 0.0 | 88.96 Neigh | 0.021898 | 0.021898 | 0.021898 | 0.0 | 0.40 Comm | 0.12281 | 0.12281 | 0.12281 | 0.0 | 2.25 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.02 Other | | 0.4565 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797279 -3.2368131 -3.2368131 0.71937649 -7.2313999 7.4121946 1.9773348 -3.2368131 0 797300 -3.2368175 -3.2368175 -0.047518437 0.017492461 -0.097504009 -0.062543763 -3.2368175 0 797400 -3.2368178 -3.2368178 -0.0060947759 -0.0075180347 -0.0068464917 -0.0039198013 -3.2368178 0 797500 -3.2368178 -3.2368178 -0.0029160789 -0.010979411 -0.0004006662 0.0026318403 -3.2368178 0 797600 -3.2368178 -3.2368178 -4.820211e-05 -0.00021304465 0.0003405911 -0.00027215278 -3.2368178 0 797700 -3.2368178 -3.2368178 8.3756658e-06 8.6421214e-06 4.8965668e-06 1.1588309e-05 -3.2368178 0 797800 -3.2368178 -3.2368178 -7.0437085e-07 -3.8388775e-07 1.5529936e-08 -1.7447547e-06 -3.2368178 0 797900 -3.2368178 -3.2368178 -2.120449e-07 6.2129873e-07 -8.893578e-07 -3.6807563e-07 -3.2368178 0 797983 -3.2368178 -3.2368178 -7.8594204e-08 2.7715936e-08 -1.7604867e-07 -8.744988e-08 -3.2368178 0 Loop time of 7.8385 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 = -3.23681307373 -3.23681775154 -3.23681775154 Force two-norm initial, final = 0.0151888 4.90475e-10 Force max component initial, final = 0.0106638 2.53218e-10 Final line search alpha, max atom move = 0.5 1.26609e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3312 | 7.3312 | 7.3312 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11775 | 0.11775 | 0.11775 | 0.0 | 1.50 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0018497 | 0.0018497 | 0.0018497 | 0.0 | 0.02 Other | | 0.3874 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797983 -3.235889 -3.235889 2.8110935 -6.7575064 7.547009 7.6437781 -3.235889 0 798000 -3.2359144 -3.2359144 -0.25379617 -0.3639039 -0.14394605 -0.25353857 -3.2359144 0 798100 -3.2359177 -3.2359177 -0.0050934617 -0.0073115169 0.069357353 -0.077326222 -3.2359177 0 798200 -3.2359178 -3.2359178 -0.03101102 -0.044943484 -0.0213706 -0.026718976 -3.2359178 0 798300 -3.2359178 -3.2359178 0.00033737451 -0.013657456 -0.005579538 0.020249117 -3.2359178 0 798400 -3.2359178 -3.2359178 0.0030822567 0.00081709709 0.00025730683 0.0081723662 -3.2359178 0 798500 -3.2359178 -3.2359178 -0.00056733257 -0.0016188534 -0.0013474782 0.0012643339 -3.2359178 0 798600 -3.2359178 -3.2359178 -7.1592358e-05 -6.6754656e-05 -7.4699094e-05 -7.3323325e-05 -3.2359178 0 798624 -3.2359178 -3.2359178 4.4026666e-05 0.00020659851 0.00028191568 -0.0003564342 -3.2359178 0 Loop time of 7.12627 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23588898587 -3.2359178046 -3.2359178046 Force two-norm initial, final = 0.0185238 7.2506e-07 Force max component initial, final = 0.0109973 5.12786e-07 Final line search alpha, max atom move = 1 5.12786e-07 Iterations, force evaluations = 641 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3412 | 6.3412 | 6.3412 | 0.0 | 88.98 Neigh | 0.0015409 | 0.0015409 | 0.0015409 | 0.0 | 0.02 Comm | 0.1675 | 0.1675 | 0.1675 | 0.0 | 2.35 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.001667 | 0.001667 | 0.001667 | 0.0 | 0.02 Other | | 0.6141 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798624 -3.2346225 -3.2346225 3.96536 -5.8963687 7.0238923 10.768556 -3.2346225 0 798700 -3.2346741 -3.2346741 0.43393171 0.53626742 0.095106823 0.6704209 -3.2346741 0 798800 -3.2346754 -3.2346754 0.013017345 0.0019818634 0.060169123 -0.023098952 -3.2346754 0 798900 -3.2346754 -3.2346754 -0.014951249 0.0065880567 -0.0524519 0.0010100955 -3.2346754 0 799000 -3.2346754 -3.2346754 0.0062751624 -0.012869194 0.0034167089 0.028277972 -3.2346754 0 799100 -3.2346755 -3.2346755 0.0024009719 0.0053021708 0.010706538 -0.0088057932 -3.2346755 0 799200 -3.2346755 -3.2346755 -0.00084600407 -0.0011550673 -0.0012339181 -0.00014902676 -3.2346755 0 799300 -3.2346755 -3.2346755 7.12213e-05 7.0376402e-05 5.3887526e-05 8.9399971e-05 -3.2346755 0 799329 -3.2346755 -3.2346755 3.5296593e-07 -4.5882893e-06 7.7736436e-06 -2.1264566e-06 -3.2346755 0 Loop time of 7.83713 on 1 procs for 705 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 = -3.23462251528 -3.23467545068 -3.23467545068 Force two-norm initial, final = 0.0208173 1.52877e-08 Force max component initial, final = 0.0154951 1.1186e-08 Final line search alpha, max atom move = 0.5 5.59301e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1186 | 7.1186 | 7.1186 | 0.0 | 90.83 Neigh | 0.019489 | 0.019489 | 0.019489 | 0.0 | 0.25 Comm | 0.18324 | 0.18324 | 0.18324 | 0.0 | 2.34 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0018349 | 0.0018349 | 0.0018349 | 0.0 | 0.02 Other | | 0.5137 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799329 -3.233305 -3.233305 4.2433373 -4.807687 6.0551098 11.482589 -3.233305 0 799400 -3.233362 -3.233362 0.21198352 -0.19907919 1.0746659 -0.23963614 -3.233362 0 799500 -3.2333639 -3.2333639 -0.13655428 -0.066113717 -0.12286544 -0.22068368 -3.2333639 0 799600 -3.233364 -3.233364 -0.013565301 0.043743095 -0.062075778 -0.02236322 -3.233364 0 799700 -3.2333641 -3.2333641 0.011287382 0.0057293305 0.013987315 0.014145499 -3.2333641 0 799800 -3.2333641 -3.2333641 0.0021461785 -0.0058980851 0.0033536616 0.0089829589 -3.2333641 0 799900 -3.2333641 -3.2333641 -0.0027510954 -0.011743508 0.0023877561 0.0011024656 -3.2333641 0 800000 -3.2333641 -3.2333641 -0.0022664409 -0.0043513386 -0.00064466364 -0.0018033206 -3.2333641 0 800041 -3.2333641 -3.2333641 -8.6862288e-06 -1.152143e-05 -5.3118128e-06 -9.2254437e-06 -3.2333641 0 Loop time of 7.97531 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 = -3.23330497135 -3.23336405618 -3.23336405618 Force two-norm initial, final = 0.0204588 1.97169e-07 Force max component initial, final = 0.0165257 3.43172e-08 Final line search alpha, max atom move = 0.5 1.71586e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0776 | 7.0776 | 7.0776 | 0.0 | 88.74 Neigh | 0.0032001 | 0.0032001 | 0.0032001 | 0.0 | 0.04 Comm | 0.1844 | 0.1844 | 0.1844 | 0.0 | 2.31 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0017982 | 0.0017982 | 0.0017982 | 0.0 | 0.02 Other | | 0.708 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800041 -3.2321257 -3.2321257 3.8969378 -3.6831372 4.8589155 10.515035 -3.2321257 0 800100 -3.2321727 -3.2321727 -0.2596586 -0.47360314 -0.079113078 -0.22625958 -3.2321727 0 800200 -3.2321748 -3.2321748 -0.018876027 -0.028759227 -0.20767839 0.17980954 -3.2321748 0 800300 -3.2321749 -3.2321749 -0.00026959643 0.024945655 -0.0037440189 -0.022010426 -3.2321749 0 800400 -3.2321749 -3.2321749 -0.0033264677 -0.0048233094 -0.0014072406 -0.0037488531 -3.2321749 0 800500 -3.2321749 -3.2321749 0.0025939612 0.0069788031 0.0023290623 -0.0015259817 -3.2321749 0 800600 -3.2321749 -3.2321749 5.1150266e-06 6.7517007e-06 -8.4802878e-07 9.441408e-06 -3.2321749 0 800668 -3.2321749 -3.2321749 6.7998806e-06 -6.7745283e-07 1.7918118e-05 3.1589766e-06 -3.2321749 0 Loop time of 6.93288 on 1 procs for 627 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2321257338 -3.23217491619 -3.23217491619 Force two-norm initial, final = 0.0180016 2.6294e-08 Force max component initial, final = 0.0151364 2.57966e-08 Final line search alpha, max atom move = 1 2.57966e-08 Iterations, force evaluations = 627 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2157 | 6.2157 | 6.2157 | 0.0 | 89.66 Neigh | 0.019479 | 0.019479 | 0.019479 | 0.0 | 0.28 Comm | 0.1948 | 0.1948 | 0.1948 | 0.0 | 2.81 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0015795 | 0.0015795 | 0.0015795 | 0.0 | 0.02 Other | | 0.5011 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800668 -3.2311939 -3.2311939 3.1275983 -2.6290882 3.5831697 8.4287135 -3.2311939 0 800700 -3.2312231 -3.2312231 0.14399778 0.33060153 -0.16593186 0.26732368 -3.2312231 0 800800 -3.2312256 -3.2312256 -0.0062960901 -0.094580432 0.10148318 -0.025791019 -3.2312256 0 800900 -3.2312256 -3.2312256 -0.014118121 -0.0017153711 -0.02995975 -0.010679241 -3.2312256 0 801000 -3.2312256 -3.2312256 -0.00013025267 -0.00071167961 0.0010700636 -0.00074914201 -3.2312256 0 801100 -3.2312256 -3.2312256 -0.00011245808 -6.5222424e-05 -7.7381757e-05 -0.00019477007 -3.2312256 0 801134 -3.2312256 -3.2312256 4.0417929e-05 0.00015504212 4.7019689e-05 -8.0808022e-05 -3.2312256 0 Loop time of 5.16452 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23119390542 -3.23122563733 -3.23122563733 Force two-norm initial, final = 0.0141285 2.68335e-07 Force max component initial, final = 0.0121355 2.23279e-07 Final line search alpha, max atom move = 1 2.23279e-07 Iterations, force evaluations = 466 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6869 | 4.6869 | 4.6869 | 0.0 | 90.75 Neigh | 0.019408 | 0.019408 | 0.019408 | 0.0 | 0.38 Comm | 0.10561 | 0.10561 | 0.10561 | 0.0 | 2.04 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.017445 | 0.017445 | 0.017445 | 0.0 | 0.34 Other | | 0.3349 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801134 -3.2305669 -3.2305669 2.1336639 -1.6318978 2.3095254 5.7233639 -3.2305669 0 801200 -3.2305814 -3.2305814 0.0063599031 -0.053801504 0.093199032 -0.020317819 -3.2305814 0 801300 -3.2305817 -3.2305817 0.024831317 0.0014014261 0.055222969 0.017869556 -3.2305817 0 801400 -3.2305817 -3.2305817 -0.0023241013 -0.0060485053 0.0093149092 -0.010238708 -3.2305817 0 801500 -3.2305817 -3.2305817 -0.0028624551 -0.0052267818 -0.0024088768 -0.00095170664 -3.2305817 0 801600 -3.2305817 -3.2305817 0.00043728166 0.00013897459 0.00052353868 0.00064933172 -3.2305817 0 801700 -3.2305817 -3.2305817 -5.3188745e-05 -6.4126674e-05 -4.1000836e-05 -5.4438725e-05 -3.2305817 0 801800 -3.2305817 -3.2305817 3.5631628e-05 4.1162824e-05 4.9722847e-05 1.6009213e-05 -3.2305817 0 801830 -3.2305817 -3.2305817 1.0422592e-05 1.0432499e-05 -1.4638837e-05 3.5474115e-05 -3.2305817 0 Loop time of 7.65814 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23056694626 -3.23058168962 -3.23058168962 Force two-norm initial, final = 0.00947229 5.75925e-08 Force max component initial, final = 0.00824176 5.10824e-08 Final line search alpha, max atom move = 1 5.10824e-08 Iterations, force evaluations = 696 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.937 | 6.937 | 6.937 | 0.0 | 90.58 Neigh | 0.017876 | 0.017876 | 0.017876 | 0.0 | 0.23 Comm | 0.13319 | 0.13319 | 0.13319 | 0.0 | 1.74 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0016534 | 0.0016534 | 0.0016534 | 0.0 | 0.02 Other | | 0.5681 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801830 -3.230272 -3.230272 1.0186616 -0.74021354 1.0730245 2.7231737 -3.230272 0 801900 -3.2302753 -3.2302753 0.1374781 0.14368576 0.22548127 0.043267278 -3.2302753 0 802000 -3.2302754 -3.2302754 0.011414874 0.017637685 0.026978782 -0.010371844 -3.2302754 0 802100 -3.2302754 -3.2302754 0.00019677138 0.0026146861 -0.00014184525 -0.0018825267 -3.2302754 0 802186 -3.2302754 -3.2302754 -4.7866657e-06 -6.2008836e-06 -2.7180175e-06 -5.4410961e-06 -3.2302754 0 Loop time of 3.9164 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 = -3.23027204964 -3.23027542118 -3.23027542118 Force two-norm initial, final = 0.00448099 1.719e-07 Force max component initial, final = 0.00392187 4.45911e-08 Final line search alpha, max atom move = 0.5 2.22956e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5628 | 3.5628 | 3.5628 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067055 | 0.067055 | 0.067055 | 0.0 | 1.71 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.02 Other | | 0.2856 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802186 -3.2303191 -3.2303191 -0.13667901 0.10817075 -0.12957742 -0.38863035 -3.2303191 0 802200 -3.2303191 -3.2303191 0.058621602 0.078177274 -0.00012660451 0.097814136 -3.2303191 0 802300 -3.2303191 -3.2303191 -0.012697388 -0.015043199 -0.014189995 -0.0088589713 -3.2303191 0 802400 -3.2303191 -3.2303191 0.00020986076 5.4469447e-06 0.00048883252 0.00013530281 -3.2303191 0 802500 -3.2303191 -3.2303191 -6.4733141e-06 -3.1056144e-05 3.585578e-06 8.050624e-06 -3.2303191 0 802541 -3.2303191 -3.2303191 5.5431986e-10 8.061677e-09 2.8515435e-09 -9.2502609e-09 -3.2303191 0 Loop time of 3.90024 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 = -3.23031907289 -3.23031913607 -3.23031913607 Force two-norm initial, final = 0.000626844 1.91526e-09 Force max component initial, final = 0.000559731 4.17693e-10 Final line search alpha, max atom move = 0.5 2.08846e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4653 | 3.4653 | 3.4653 | 0.0 | 88.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13613 | 0.13613 | 0.13613 | 0.0 | 3.49 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.02 Other | | 0.2977 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802541 -3.230706 -3.230706 -1.2591003 0.9278498 -1.3002677 -3.404883 -3.230706 0 802600 -3.2307112 -3.2307112 -0.39862979 -0.43323487 -0.3727867 -0.3898678 -3.2307112 0 802700 -3.2307113 -3.2307113 -0.023709084 -0.0087340315 -0.0162054 -0.04618782 -3.2307113 0 802800 -3.2307114 -3.2307114 -0.00088816802 0.0012752764 0.0015170203 -0.0054568008 -3.2307114 0 802900 -3.2307114 -3.2307114 0.00052415553 0.0026495583 -0.0015389167 0.00046182497 -3.2307114 0 803000 -3.2307114 -3.2307114 -0.00022740521 -0.00024972517 -0.0003371481 -9.5342364e-05 -3.2307114 0 803100 -3.2307114 -3.2307114 -9.5624199e-06 2.2659625e-06 5.1754634e-06 -3.6128686e-05 -3.2307114 0 803200 -3.2307114 -3.2307114 1.3618451e-05 1.7301562e-05 1.0835085e-05 1.2718704e-05 -3.2307114 0 803248 -3.2307114 -3.2307114 8.2181255e-08 2.5328556e-08 1.1188623e-07 1.0932898e-07 -3.2307114 0 Loop time of 7.77613 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 = -3.23070601682 -3.23071135324 -3.23071135324 Force two-norm initial, final = 0.00557904 3.42753e-09 Force max component initial, final = 0.0049039 8.76983e-10 Final line search alpha, max atom move = 0.5 4.38491e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9671 | 6.9671 | 6.9671 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18284 | 0.18284 | 0.18284 | 0.0 | 2.35 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0017519 | 0.0017519 | 0.0017519 | 0.0 | 0.02 Other | | 0.6242 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25027 ave 25027 max 25027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25027 Ave neighs/atom = 215.75 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 : 803248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803248 -3.2314179 -3.2314179 -2.2869683 1.7756778 -2.4529723 -6.1836106 -3.2314179 0 803300 -3.2314356 -3.2314356 -0.020558524 -0.017282536 0.083154072 -0.12754711 -3.2314356 0 803400 -3.2314359 -3.2314359 -0.0021080913 0.0026645013 -0.0049277398 -0.0040610355 -3.2314359 0 803500 -3.2314359 -3.2314359 0.0051779629 0.0026501835 0.0087266182 0.0041570869 -3.2314359 0 803600 -3.2314359 -3.2314359 -2.144775e-06 -6.1000775e-06 -3.7118094e-06 3.3775619e-06 -3.2314359 0 803601 -3.2314359 -3.2314359 -2.144775e-06 -6.1000775e-06 -3.7118094e-06 3.3775619e-06 -3.2314359 0 Loop time of 3.87622 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 = -3.23141792866 -3.23143588166 -3.23143588166 Force two-norm initial, final = 0.0102117 2.95089e-08 Force max component initial, final = 0.00890535 8.78354e-09 Final line search alpha, max atom move = 0.5 4.39177e-09 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5257 | 3.5257 | 3.5257 | 0.0 | 90.96 Neigh | 0.017878 | 0.017878 | 0.017878 | 0.0 | 0.46 Comm | 0.09949 | 0.09949 | 0.09949 | 0.0 | 2.57 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.02 Other | | 0.2321 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803601 -3.2324192 -3.2324192 -3.1551671 2.6607432 -3.5920996 -8.5341447 -3.2324192 0 803700 -3.2324532 -3.2324532 -0.68400079 -0.67979078 -0.80444202 -0.56776957 -3.2324532 0 803800 -3.232454 -3.232454 0.036400304 0.054971797 0.10216115 -0.047932031 -3.232454 0 803900 -3.232454 -3.232454 0.0058411615 -0.0049155718 0.0070575786 0.015381478 -3.232454 0 804000 -3.232454 -3.232454 -0.033885371 -0.068658565 -0.043751587 0.010754038 -3.232454 0 804100 -3.232454 -3.232454 0.0019219547 0.0022335973 0.0027226988 0.00080956795 -3.232454 0 804200 -3.232454 -3.232454 -3.8340454e-05 -3.9513911e-05 -4.6571521e-05 -2.8935928e-05 -3.232454 0 804266 -3.232454 -3.232454 -3.4200941e-05 -2.3843641e-05 -4.9074495e-06 -7.3851732e-05 -3.232454 0 Loop time of 7.34354 on 1 procs for 665 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 = -3.23241923799 -3.23245401819 -3.23245401819 Force two-norm initial, final = 0.0142797 1.12273e-07 Force max component initial, final = 0.0122889 1.06348e-07 Final line search alpha, max atom move = 1 1.06348e-07 Iterations, force evaluations = 665 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5727 | 6.5727 | 6.5727 | 0.0 | 89.50 Neigh | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.02 Comm | 0.20159 | 0.20159 | 0.20159 | 0.0 | 2.75 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0016663 | 0.0016663 | 0.0016663 | 0.0 | 0.02 Other | | 0.5658 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804266 -3.2336401 -3.2336401 -3.7635161 3.6022241 -4.7070284 -10.185744 -3.2336401 0 804300 -3.2336844 -3.2336844 -0.45706761 -1.8272204 0.31977243 0.13624513 -3.2336844 0 804400 -3.2336894 -3.2336894 0.010723328 -0.29728734 0.09604554 0.23341178 -3.2336894 0 804500 -3.2336903 -3.2336903 0.12698712 0.080365978 0.074433751 0.22616162 -3.2336903 0 804600 -3.2336904 -3.2336904 -0.043249087 -0.061501084 -0.032878476 -0.0353677 -3.2336904 0 804700 -3.2336904 -3.2336904 0.0082401778 0.0030344282 0.0109164 0.010769705 -3.2336904 0 804800 -3.2336904 -3.2336904 4.0481984e-05 3.7849637e-05 3.7592018e-05 4.6004298e-05 -3.2336904 0 804838 -3.2336904 -3.2336904 2.32354e-05 4.8879536e-05 2.6425764e-05 -5.5990982e-06 -3.2336904 0 Loop time of 6.31587 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23364012854 -3.23369043683 -3.23369043683 Force two-norm initial, final = 0.0174465 8.1608e-08 Force max component initial, final = 0.0146646 7.035e-08 Final line search alpha, max atom move = 1 7.035e-08 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6362 | 5.6362 | 5.6362 | 0.0 | 89.24 Neigh | 0.0047081 | 0.0047081 | 0.0047081 | 0.0 | 0.07 Comm | 0.16415 | 0.16415 | 0.16415 | 0.0 | 2.60 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.017725 | 0.017725 | 0.017725 | 0.0 | 0.28 Other | | 0.4929 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804838 -3.2349559 -3.2349559 -3.9465998 4.6242639 -5.7465477 -10.717515 -3.2349559 0 804900 -3.2350083 -3.2350083 0.74277037 1.0893595 0.84929911 0.28965252 -3.2350083 0 805000 -3.2350118 -3.2350118 0.060503199 -0.28777266 0.48536988 -0.016087624 -3.2350118 0 805100 -3.2350124 -3.2350124 -0.025975891 -0.10552646 -0.022152531 0.049751317 -3.2350124 0 805200 -3.2350124 -3.2350124 0.012888206 0.00098054463 0.026006056 0.011678018 -3.2350124 0 805300 -3.2350125 -3.2350125 0.034784969 0.010598855 0.055394717 0.038361334 -3.2350125 0 805400 -3.2350125 -3.2350125 0.0027589389 -0.00025215871 0.0093363648 -0.00080738929 -3.2350125 0 805500 -3.2350125 -3.2350125 -0.0013366936 -0.00060965807 -0.0021868006 -0.0012136223 -3.2350125 0 805552 -3.2350125 -3.2350125 2.8077372e-07 -1.6705429e-06 1.2359169e-06 1.2769472e-06 -3.2350125 0 Loop time of 7.8448 on 1 procs for 714 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 = -3.23495585364 -3.23501246367 -3.23501246367 Force two-norm initial, final = 0.0192163 5.40752e-08 Force max component initial, final = 0.015427 1.09068e-08 Final line search alpha, max atom move = 0.5 5.45339e-09 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0746 | 7.0746 | 7.0746 | 0.0 | 90.18 Neigh | 0.022591 | 0.022591 | 0.022591 | 0.0 | 0.29 Comm | 0.11821 | 0.11821 | 0.11821 | 0.0 | 1.51 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.017933 | 0.017933 | 0.017933 | 0.0 | 0.23 Other | | 0.6112 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 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 : 805552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805552 -3.2361618 -3.2361618 -3.5235692 5.6599977 -6.6232257 -9.6074795 -3.2361618 0 805600 -3.2362056 -3.2362056 0.70912239 0.47537757 0.65113493 1.0008547 -3.2362056 0 805700 -3.2362081 -3.2362081 0.10702265 0.37314564 0.05685934 -0.10893704 -3.2362081 0 805800 -3.2362083 -3.2362083 -0.035595549 -0.043481541 -0.0013226142 -0.061982491 -3.2362083 0 805900 -3.2362083 -3.2362083 -0.012027685 -0.047743156 -0.0053606225 0.017020723 -3.2362083 0 806000 -3.2362083 -3.2362083 0.003400531 -0.0021813352 0.010645103 0.0017378253 -3.2362083 0 806100 -3.2362083 -3.2362083 -0.003488411 -0.0024542713 -0.0063618396 -0.001649122 -3.2362083 0 806200 -3.2362083 -3.2362083 0.00040924758 0.0010546966 -0.00021323569 0.00038628181 -3.2362083 0 806266 -3.2362083 -3.2362083 -8.7019707e-07 -1.2835842e-05 5.2166206e-06 5.0086307e-06 -3.2362083 0 Loop time of 7.81995 on 1 procs for 714 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 = -3.23616181561 -3.2362082973 -3.2362082973 Force two-norm initial, final = 0.0190654 2.36768e-07 Force max component initial, final = 0.0138263 3.9405e-08 Final line search alpha, max atom move = 0.5 1.97025e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0563 | 7.0563 | 7.0563 | 0.0 | 90.23 Neigh | 0.020924 | 0.020924 | 0.020924 | 0.0 | 0.27 Comm | 0.19121 | 0.19121 | 0.19121 | 0.0 | 2.45 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.034168 | 0.034168 | 0.034168 | 0.0 | 0.44 Other | | 0.5171 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 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 : 806266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806266 -3.2369658 -3.2369658 -2.2891608 6.5845553 -7.1888626 -6.2631753 -3.2369658 0 806300 -3.2369863 -3.2369863 -0.19112994 -0.18696783 -0.22016048 -0.16626152 -3.2369863 0 806400 -3.2369871 -3.2369871 0.0085944757 0.022434255 0.018839392 -0.015490221 -3.2369871 0 806500 -3.2369871 -3.2369871 0.0039962159 -0.00094633922 -0.00014852231 0.013083509 -3.2369871 0 806600 -3.2369871 -3.2369871 -0.003661606 -0.0043099865 -0.0036313757 -0.0030434557 -3.2369871 0 806700 -3.2369871 -3.2369871 -8.852355e-06 -2.8789552e-05 0.00041693966 -0.00041470717 -3.2369871 0 806800 -3.2369871 -3.2369871 -2.3397564e-05 -1.9847793e-05 -1.208554e-05 -3.825936e-05 -3.2369871 0 806900 -3.2369871 -3.2369871 1.3640709e-05 -1.7040537e-05 3.8371422e-05 1.9591241e-05 -3.2369871 0 806923 -3.2369871 -3.2369871 2.2801309e-05 4.2456827e-05 8.7207352e-06 1.7226363e-05 -3.2369871 0 Loop time of 7.18261 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23696575868 -3.23698713222 -3.23698713222 Force two-norm initial, final = 0.0168665 6.90782e-08 Force max component initial, final = 0.0103438 6.10657e-08 Final line search alpha, max atom move = 1 6.10657e-08 Iterations, force evaluations = 657 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4907 | 6.4907 | 6.4907 | 0.0 | 90.37 Neigh | 0.0015452 | 0.0015452 | 0.0015452 | 0.0 | 0.02 Comm | 0.13107 | 0.13107 | 0.13107 | 0.0 | 1.82 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 0.02 Other | | 0.5575 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25069 ave 25069 max 25069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25069 Ave neighs/atom = 216.112 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806923 -3.2370246 -3.2370246 -0.10988038 7.2323044 -7.2550168 -0.30692875 -3.2370246 0 807000 -3.2370276 -3.2370276 -0.010556603 -0.010150111 -0.010901298 -0.010618398 -3.2370276 0 807100 -3.2370276 -3.2370276 0.00011277305 -6.7365422e-05 -3.0576599e-05 0.00043626118 -3.2370276 0 807192 -3.2370276 -3.2370276 1.1958206e-07 2.3282882e-05 1.6051099e-05 -3.8975235e-05 -3.2370276 0 Loop time of 2.91468 on 1 procs for 269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23702464773 -3.23702755728 -3.23702755728 Force two-norm initial, final = 0.0147453 8.53114e-08 Force max component initial, final = 0.0104378 5.60737e-08 Final line search alpha, max atom move = 1 5.60737e-08 Iterations, force evaluations = 269 537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6491 | 2.6491 | 2.6491 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046076 | 0.046076 | 0.046076 | 0.0 | 1.58 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.02 Other | | 0.2188 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807192 -3.2360618 -3.2360618 2.8528901 7.3052064 -6.7006788 7.9541427 -3.2360618 0 807200 -3.2360846 -3.2360846 0.33086418 -2.3351249 1.2526552 2.0750622 -3.2360846 0 807300 -3.2360927 -3.2360927 -0.00891274 -0.057954342 0.023299845 0.0079162776 -3.2360927 0 807400 -3.2360928 -3.2360928 0.0079801607 0.023437734 -0.0014736417 0.0019763896 -3.2360928 0 807500 -3.2360928 -3.2360928 -0.007187699 -0.009069677 -0.01218155 -0.00031186999 -3.2360928 0 807600 -3.2360928 -3.2360928 -0.0020637815 -0.004541783 0.00069367115 -0.0023432328 -3.2360928 0 807700 -3.2360928 -3.2360928 -0.00016182345 0.00012084648 -0.00044177729 -0.00016453954 -3.2360928 0 807800 -3.2360928 -3.2360928 -2.0759076e-06 -5.1894488e-06 5.9535224e-07 -1.6336263e-06 -3.2360928 0 807900 -3.2360928 -3.2360928 2.1559283e-08 1.3172335e-08 1.2850702e-08 3.8654813e-08 -3.2360928 0 808000 -3.2360928 -3.2360928 -7.1194485e-10 -4.6606495e-10 1.6220904e-09 -3.29186e-09 -3.2360928 0 808035 -3.2360928 -3.2360928 -2.6431153e-09 -5.604831e-09 -3.5252621e-09 1.2007473e-09 -3.2360928 0 Loop time of 9.10823 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23606183907 -3.23609280327 -3.23609280327 Force two-norm initial, final = 0.0185726 9.7563e-12 Force max component initial, final = 0.0114435 8.06298e-12 Final line search alpha, max atom move = 1 8.06298e-12 Iterations, force evaluations = 843 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1847 | 8.1847 | 8.1847 | 0.0 | 89.86 Neigh | 0.0015013 | 0.0015013 | 0.0015013 | 0.0 | 0.02 Comm | 0.24169 | 0.24169 | 0.24169 | 0.0 | 2.65 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0019109 | 0.0019109 | 0.0019109 | 0.0 | 0.02 Other | | 0.6781 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25048 ave 25048 max 25048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25048 Ave neighs/atom = 215.931 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808035 -3.2340288 -3.2340288 6.072877 6.6194862 -5.5848284 17.183973 -3.2340288 0 808100 -3.2341515 -3.2341515 -1.1769812 -1.7980494 -0.93044067 -0.80245364 -3.2341515 0 808200 -3.2341579 -3.2341579 0.016628002 -0.031097841 0.068322479 0.012659369 -3.2341579 0 808300 -3.234158 -3.234158 -0.0015907077 -0.017754418 0.010556993 0.002425302 -3.234158 0 808400 -3.234158 -3.234158 -0.0024536147 0.005943805 0.00010958595 -0.013414235 -3.234158 0 808500 -3.234158 -3.234158 -0.0036116233 -0.0033868496 -0.0039165269 -0.0035314935 -3.234158 0 808600 -3.234158 -3.234158 -2.077753e-05 -0.00037335971 0.00016604999 0.00014497713 -3.234158 0 808700 -3.234158 -3.234158 1.2455269e-05 2.0422932e-05 4.3102954e-06 1.2632581e-05 -3.234158 0 808746 -3.234158 -3.234158 -1.0076471e-08 -1.476088e-08 5.4297923e-09 -2.0898325e-08 -3.234158 0 Loop time of 7.81687 on 1 procs for 711 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 = -3.23402875238 -3.23415803959 -3.23415803959 Force two-norm initial, final = 0.0285614 1.08857e-09 Force max component initial, final = 0.0247257 2.21247e-10 Final line search alpha, max atom move = 0.5 1.10623e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0888 | 7.0888 | 7.0888 | 0.0 | 90.69 Neigh | 0.0030692 | 0.0030692 | 0.0030692 | 0.0 | 0.04 Comm | 0.20419 | 0.20419 | 0.20419 | 0.0 | 2.61 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.018235 | 0.018235 | 0.018235 | 0.0 | 0.23 Other | | 0.5023 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25064 ave 25064 max 25064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25064 Ave neighs/atom = 216.069 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808746 -3.2311699 -3.2311699 8.8591974 5.2819784 -4.1618927 25.457506 -3.2311699 0 808800 -3.2314244 -3.2314244 0.62506864 1.3791737 -0.1444115 0.64044371 -3.2314244 0 808900 -3.231435 -3.231435 0.15379696 -0.3093086 0.24901806 0.52168142 -3.231435 0 809000 -3.2314372 -3.2314372 0.14764936 0.1270456 0.35844351 -0.042541018 -3.2314372 0 809100 -3.2314383 -3.2314383 -0.23478242 -0.092836189 -0.45640988 -0.1551012 -3.2314383 0 809200 -3.2314385 -3.2314385 0.034360018 0.023349596 0.023611783 0.056118675 -3.2314385 0 809300 -3.2314385 -3.2314385 -0.0046110847 0.02418847 -0.023573933 -0.014447791 -3.2314385 0 809400 -3.2314385 -3.2314385 0.00089990855 0.0050982531 -0.0055181326 0.0031196052 -3.2314385 0 809500 -3.2314385 -3.2314385 0.00016092255 0.00047468479 6.5552864e-05 -5.747001e-05 -3.2314385 0 809600 -3.2314385 -3.2314385 0.00037855101 0.00089691703 0.00063339306 -0.00039465707 -3.2314385 0 809697 -3.2314385 -3.2314385 -2.6350781e-05 -6.6590921e-05 -2.5848376e-06 -9.8765859e-06 -3.2314385 0 Loop time of 10.4461 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23116990763 -3.23143853848 -3.23143853848 Force two-norm initial, final = 0.0392651 1.42876e-07 Force max component initial, final = 0.036641 9.58878e-08 Final line search alpha, max atom move = 1 9.58878e-08 Iterations, force evaluations = 951 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1286 | 9.1286 | 9.1286 | 0.0 | 87.39 Neigh | 0.044409 | 0.044409 | 0.044409 | 0.0 | 0.43 Comm | 0.26617 | 0.26617 | 0.26617 | 0.0 | 2.55 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.002337 | 0.002337 | 0.002337 | 0.0 | 0.02 Other | | 1.004 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 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 : 809697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809697 -3.2278992 -3.2278992 10.664399 3.6260954 -2.7644446 31.131547 -3.2278992 0 809700 -3.2279465 -3.2279465 13.38288 4.367122 5.674024 30.107493 -3.2279465 0 809800 -3.2282734 -3.2282734 -0.055449567 -0.25340593 -0.65791272 0.74496995 -3.2282734 0 809900 -3.2282796 -3.2282796 -0.17718114 -0.10556919 0.28921592 -0.71519015 -3.2282796 0 810000 -3.2282829 -3.2282829 0.4193389 0.5495326 0.54755665 0.16092744 -3.2282829 0 810100 -3.2282851 -3.2282851 0.029617361 0.25188612 0.19303069 -0.35606473 -3.2282851 0 810200 -3.2282852 -3.2282852 0.012625319 -0.0088331268 -0.016299257 0.063008341 -3.2282852 0 810300 -3.2282852 -3.2282852 -0.0058844588 -0.0058589541 -0.0057913941 -0.0060030281 -3.2282852 0 810400 -3.2282852 -3.2282852 -0.00018860349 -7.2814044e-05 -4.2767816e-05 -0.00045022862 -3.2282852 0 810500 -3.2282852 -3.2282852 6.2808086e-05 -0.00013435767 -0.00017099 0.00049377192 -3.2282852 0 810600 -3.2282852 -3.2282852 -1.5743438e-05 -1.8979949e-05 -1.9540955e-05 -8.7094107e-06 -3.2282852 0 810700 -3.2282852 -3.2282852 -2.2056837e-06 1.0191333e-06 1.5989285e-06 -9.235113e-06 -3.2282852 0 810800 -3.2282852 -3.2282852 -5.5903662e-07 5.3387083e-07 -2.5996292e-06 3.8864852e-07 -3.2282852 0 810900 -3.2282852 -3.2282852 1.1261852e-07 8.7752677e-08 1.147051e-07 1.3539779e-07 -3.2282852 0 810936 -3.2282852 -3.2282852 1.5917256e-07 1.3610898e-07 2.4578205e-07 9.562664e-08 -3.2282852 0 Loop time of 13.412 on 1 procs for 1239 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22789921364 -3.22828524508 -3.22828524508 Force two-norm initial, final = 0.0469658 4.32105e-10 Force max component initial, final = 0.0448273 3.54117e-10 Final line search alpha, max atom move = 1 3.54117e-10 Iterations, force evaluations = 1239 2471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.267 | 12.267 | 12.267 | 0.0 | 91.47 Neigh | 0.0061357 | 0.0061357 | 0.0061357 | 0.0 | 0.05 Comm | 0.24581 | 0.24581 | 0.24581 | 0.0 | 1.83 Output | 0.020863 | 0.020863 | 0.020863 | 0.0 | 0.16 Modify | 0.01931 | 0.01931 | 0.01931 | 0.0 | 0.14 Other | | 0.8525 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 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 : 810936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810936 -3.2245985 -3.2245985 11.341843 2.0222973 -1.6520144 33.655246 -3.2245985 0 811000 -3.2250298 -3.2250298 0.9163958 0.43385098 0.59652435 1.7188121 -3.2250298 0 811100 -3.2250379 -3.2250379 -0.12569936 0.039994506 -0.22145583 -0.19563675 -3.2250379 0 811200 -3.2250382 -3.2250382 0.012087988 0.06400513 -0.087159804 0.059418639 -3.2250382 0 811300 -3.2250383 -3.2250383 -0.022636853 0.021076578 -0.057471809 -0.031515327 -3.2250383 0 811400 -3.2250383 -3.2250383 0.047943517 0.068422426 0.060941486 0.014466639 -3.2250383 0 811500 -3.2250383 -3.2250383 0.0086445903 0.024863714 -0.0062646928 0.0073347495 -3.2250383 0 811600 -3.2250383 -3.2250383 -0.0062071272 0.0052273436 -0.0078854535 -0.015963272 -3.2250383 0 811700 -3.2250383 -3.2250383 2.054137e-05 -0.0011796078 -0.00056567431 0.0018069063 -3.2250383 0 811800 -3.2250383 -3.2250383 -0.0023386698 -0.0016053912 -0.002792303 -0.0026183153 -3.2250383 0 811900 -3.2250383 -3.2250383 0.00011016222 -0.00023574392 0.0011768692 -0.00061063866 -3.2250383 0 812000 -3.2250383 -3.2250383 4.0060273e-05 8.5274543e-05 0.00010868472 -7.377845e-05 -3.2250383 0 812008 -3.2250383 -3.2250383 5.446101e-09 -3.6980818e-06 5.7616156e-07 3.1382585e-06 -3.2250383 0 Loop time of 11.6192 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2245984756 -3.22503833993 -3.22503833993 Force two-norm initial, final = 0.0503813 7.90964e-08 Force max component initial, final = 0.0484881 2.09584e-08 Final line search alpha, max atom move = 0.5 1.04792e-08 Iterations, force evaluations = 1072 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.57 | 10.57 | 10.57 | 0.0 | 90.97 Neigh | 0.037883 | 0.037883 | 0.037883 | 0.0 | 0.33 Comm | 0.33151 | 0.33151 | 0.33151 | 0.0 | 2.85 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.002548 | 0.002548 | 0.002548 | 0.0 | 0.02 Other | | 0.677 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 812008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812008 -3.2215146 -3.2215146 11.127952 0.74703058 -0.85197212 33.488799 -3.2215146 0 812100 -3.2219445 -3.2219445 -0.056431963 -0.35934244 -0.086126371 0.27617292 -3.2219445 0 812200 -3.2219447 -3.2219447 -0.11677282 -0.081032321 0.0029878827 -0.27227403 -3.2219447 0 812300 -3.2219448 -3.2219448 0.035268151 0.048898926 0.029693874 0.027211651 -3.2219448 0 812400 -3.2219448 -3.2219448 -0.0036630036 -0.0027407838 -0.0046514852 -0.0035967418 -3.2219448 0 812500 -3.2219448 -3.2219448 -0.00092023683 -0.0012375393 -0.00061313884 -0.00091003232 -3.2219448 0 812600 -3.2219448 -3.2219448 -0.00044198174 -0.00032529314 -0.0005592835 -0.00044136857 -3.2219448 0 812700 -3.2219448 -3.2219448 -0.00015445721 -0.00019121289 -0.00011856038 -0.00015359835 -3.2219448 0 812719 -3.2219448 -3.2219448 2.2726275e-06 0.00011328485 -0.0001003524 -6.1145652e-06 -3.2219448 0 Loop time of 7.72879 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 = -3.22151458373 -3.2219447988 -3.2219447988 Force two-norm initial, final = 0.049987 2.2279e-07 Force max component initial, final = 0.0482785 1.63442e-07 Final line search alpha, max atom move = 0.5 8.17209e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9152 | 6.9152 | 6.9152 | 0.0 | 89.47 Neigh | 0.037327 | 0.037327 | 0.037327 | 0.0 | 0.48 Comm | 0.16651 | 0.16651 | 0.16651 | 0.0 | 2.15 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.001709 | 0.001709 | 0.001709 | 0.0 | 0.02 Other | | 0.6078 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 812719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812719 -3.2187672 -3.2187672 10.320832 -0.13638742 -0.35519262 31.454077 -3.2187672 0 812800 -3.2191428 -3.2191428 -0.53724294 -0.94761634 -0.19988754 -0.46422493 -3.2191428 0 812900 -3.219146 -3.219146 0.26681669 0.37282564 0.29642086 0.13120356 -3.219146 0 813000 -3.2191462 -3.2191462 -0.018004051 0.037319289 -0.024873291 -0.066458149 -3.2191462 0 813100 -3.2191462 -3.2191462 0.064672967 0.064927864 0.084951516 0.044139521 -3.2191462 0 813200 -3.2191463 -3.2191463 0.00036700242 -0.00029718805 0.0040461726 -0.0026479773 -3.2191463 0 813300 -3.2191463 -3.2191463 -0.0022516473 -0.0018628774 -0.0017430023 -0.0031490623 -3.2191463 0 813400 -3.2191463 -3.2191463 -3.7368449e-05 -0.00016897995 -0.00021396697 0.00027084157 -3.2191463 0 813500 -3.2191463 -3.2191463 2.9539058e-05 1.9929678e-05 3.9477356e-05 2.9210139e-05 -3.2191463 0 813600 -3.2191463 -3.2191463 -1.2118194e-06 -5.8514659e-06 6.863453e-06 -4.6474452e-06 -3.2191463 0 813700 -3.2191463 -3.2191463 -7.1067715e-07 -4.5490944e-07 -1.4401406e-06 -2.3698139e-07 -3.2191463 0 813776 -3.2191463 -3.2191463 -1.0054674e-09 -4.2798462e-10 5.2245049e-09 -7.8129224e-09 -3.2191463 0 Loop time of 11.4299 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 = -3.2187671961 -3.21914627433 -3.21914627433 Force two-norm initial, final = 0.0469024 1.5512e-10 Force max component initial, final = 0.0453748 2.7268e-11 Final line search alpha, max atom move = 0.5 1.3634e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.416 | 10.416 | 10.416 | 0.0 | 91.13 Neigh | 0.035557 | 0.035557 | 0.035557 | 0.0 | 0.31 Comm | 0.20388 | 0.20388 | 0.20388 | 0.0 | 1.78 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.0024345 | 0.0024345 | 0.0024345 | 0.0 | 0.02 Other | | 0.7717 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813776 -3.2163943 -3.2163943 9.2160257 -0.66400264 -0.061499802 28.373579 -3.2163943 0 813800 -3.2166733 -3.2166733 0.40970425 0.82560596 0.87646363 -0.47295684 -3.2166733 0 813900 -3.2167041 -3.2167041 -0.10416827 -0.28577426 0.037986213 -0.064716768 -3.2167041 0 814000 -3.2167044 -3.2167044 -0.012523109 0.055785869 -0.18139184 0.088036647 -3.2167044 0 814100 -3.2167044 -3.2167044 0.0085761408 -0.017259361 0.021029484 0.021958299 -3.2167044 0 814200 -3.2167044 -3.2167044 9.7043699e-05 -0.00011544103 0.00038612978 2.0442349e-05 -3.2167044 0 814300 -3.2167044 -3.2167044 -4.9147531e-05 4.5739621e-05 0.0001148068 -0.00030798901 -3.2167044 0 814400 -3.2167044 -3.2167044 -0.00012779319 -9.024682e-05 -8.86799e-05 -0.00020445285 -3.2167044 0 814483 -3.2167044 -3.2167044 3.0325823e-09 -5.1636303e-08 5.4400596e-08 6.3334538e-09 -3.2167044 0 Loop time of 7.76448 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 = -3.21639429153 -3.21670442793 -3.21670442793 Force two-norm initial, final = 0.0422957 2.26703e-09 Force max component initial, final = 0.0409573 4.74879e-10 Final line search alpha, max atom move = 0.5 2.3744e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0055 | 7.0055 | 7.0055 | 0.0 | 90.23 Neigh | 0.0030673 | 0.0030673 | 0.0030673 | 0.0 | 0.04 Comm | 0.18312 | 0.18312 | 0.18312 | 0.0 | 2.36 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0018208 | 0.0018208 | 0.0018208 | 0.0 | 0.02 Other | | 0.5707 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814483 -3.2167968 -3.2167968 -0.31026195 -0.073689608 0.1214478 -0.97854403 -3.2167968 0 814500 -3.2167971 -3.2167971 0.0066746973 0.045909168 0.088360875 -0.11424595 -3.2167971 0 814600 -3.2167972 -3.2167972 -0.0038795907 -0.016309854 -0.0066673228 0.011338405 -3.2167972 0 814700 -3.2167972 -3.2167972 0.0011349177 0.0036914304 0.00028118061 -0.00056785784 -3.2167972 0 814800 -3.2167972 -3.2167972 -0.0010144337 -0.0027380058 2.8422232e-05 -0.00033371752 -3.2167972 0 814843 -3.2167972 -3.2167972 9.9198728e-08 3.6129159e-06 -6.2478579e-06 2.9325383e-06 -3.2167972 0 Loop time of 3.93552 on 1 procs for 360 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 = -3.21679677703 -3.21679720488 -3.21679720488 Force two-norm initial, final = 0.00147276 1.59295e-08 Force max component initial, final = 0.00141339 9.02404e-09 Final line search alpha, max atom move = 0.5 4.51202e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4662 | 3.4662 | 3.4662 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12042 | 0.12042 | 0.12042 | 0.0 | 3.06 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.02 Other | | 0.3478 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814843 -3.2144833 -3.2144833 7.9706303 -0.92988855 0.10995311 24.731826 -3.2144833 0 814900 -3.2147155 -3.2147155 -1.2906283 0.39474361 -1.0272131 -3.2394153 -3.2147155 0 815000 -3.2147216 -3.2147216 0.18815141 0.1416222 -0.08437815 0.50721018 -3.2147216 0 815100 -3.2147219 -3.2147219 -0.021294429 0.00071962504 -0.026057581 -0.038545332 -3.2147219 0 815200 -3.2147219 -3.2147219 -0.014852908 0.017961528 -0.0088631432 -0.05365711 -3.2147219 0 815300 -3.2147219 -3.2147219 -0.0011159481 0.00023804259 -0.0021378299 -0.0014480568 -3.2147219 0 815400 -3.2147219 -3.2147219 7.7643551e-05 -4.0511214e-05 -5.9989815e-05 0.00033343168 -3.2147219 0 815500 -3.2147219 -3.2147219 1.0828373e-05 1.5057646e-05 1.6719407e-05 7.080668e-07 -3.2147219 0 815550 -3.2147219 -3.2147219 3.5323435e-09 4.5193542e-09 -3.8957693e-09 9.9734456e-09 -3.2147219 0 Loop time of 7.70992 on 1 procs for 707 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 = -3.21448334883 -3.2147219276 -3.2147219276 Force two-norm initial, final = 0.0368702 3.40991e-10 Force max component initial, final = 0.0357213 7.87246e-11 Final line search alpha, max atom move = 0.5 3.93623e-11 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0248 | 7.0248 | 7.0248 | 0.0 | 91.11 Neigh | 0.003068 | 0.003068 | 0.003068 | 0.0 | 0.04 Comm | 0.19918 | 0.19918 | 0.19918 | 0.0 | 2.58 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0017154 | 0.0017154 | 0.0017154 | 0.0 | 0.02 Other | | 0.4809 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815550 -3.2128248 -3.2128248 6.7144037 -1.0108524 0.17314778 20.980916 -3.2128248 0 815600 -3.2129952 -3.2129952 1.2498193 1.3273378 2.5990336 -0.17691342 -3.2129952 0 815700 -3.2129992 -3.2129992 0.0048057549 0.0092636221 0.023858012 -0.01870437 -3.2129992 0 815800 -3.2129993 -3.2129993 0.0036081126 0.0012518344 0.0041626485 0.0054098549 -3.2129993 0 815900 -3.2129993 -3.2129993 0.00041978155 0.0045707403 4.0703501e-05 -0.0033520992 -3.2129993 0 816000 -3.2129993 -3.2129993 -6.4800285e-05 7.7145266e-05 6.0645001e-05 -0.00033219112 -3.2129993 0 816020 -3.2129993 -3.2129993 -5.1537919e-05 -7.1361421e-05 -9.8038567e-05 1.4786231e-05 -3.2129993 0 Loop time of 5.1213 on 1 procs for 470 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21282481142 -3.21299925433 -3.21299925433 Force two-norm initial, final = 0.0312845 1.93332e-07 Force max component initial, final = 0.0303203 1.4174e-07 Final line search alpha, max atom move = 1 1.4174e-07 Iterations, force evaluations = 470 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6318 | 4.6318 | 4.6318 | 0.0 | 90.44 Neigh | 0.02393 | 0.02393 | 0.02393 | 0.0 | 0.47 Comm | 0.12208 | 0.12208 | 0.12208 | 0.0 | 2.38 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.02 Other | | 0.3422 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 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 : 816020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816020 -3.2114841 -3.2114841 5.5056531 -0.95513898 0.19070151 17.281397 -3.2114841 0 816100 -3.2116021 -3.2116021 0.55368523 0.87874492 0.21332144 0.56898933 -3.2116021 0 816200 -3.2116043 -3.2116043 0.14601011 0.20233769 0.25434488 -0.01865224 -3.2116043 0 816300 -3.2116045 -3.2116045 0.11062986 0.14978425 0.14541004 0.036695297 -3.2116045 0 816400 -3.2116046 -3.2116046 0.0039274176 -0.0020738323 0.00043491277 0.013421172 -3.2116046 0 816500 -3.2116046 -3.2116046 -0.019659311 -0.037230202 -0.010302034 -0.011445698 -3.2116046 0 816600 -3.2116046 -3.2116046 -0.00035751246 -0.0031093672 0.0022394914 -0.00020266151 -3.2116046 0 816700 -3.2116046 -3.2116046 0.00045886095 0.00040586077 0.00057636877 0.00039435331 -3.2116046 0 816759 -3.2116046 -3.2116046 -2.4240667e-06 -3.3486319e-05 7.2139987e-05 -4.5925868e-05 -3.2116046 0 Loop time of 8.10991 on 1 procs for 739 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21148410437 -3.2116045585 -3.2116045585 Force two-norm initial, final = 0.0257726 1.52042e-07 Force max component initial, final = 0.0249861 1.04341e-07 Final line search alpha, max atom move = 1 1.04341e-07 Iterations, force evaluations = 739 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4522 | 7.4522 | 7.4522 | 0.0 | 91.89 Neigh | 0.0047174 | 0.0047174 | 0.0047174 | 0.0 | 0.06 Comm | 0.1689 | 0.1689 | 0.1689 | 0.0 | 2.08 Output | 0.016522 | 0.016522 | 0.016522 | 0.0 | 0.20 Modify | 0.0017688 | 0.0017688 | 0.0017688 | 0.0 | 0.02 Other | | 0.4658 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816759 -3.2104336 -3.2104336 4.3611199 -0.82283404 0.17942032 13.726773 -3.2104336 0 816800 -3.2105066 -3.2105066 0.8939093 1.1344838 0.80063941 0.7466047 -3.2105066 0 816900 -3.210511 -3.210511 0.014162132 0.0036743483 0.081232582 -0.042420535 -3.210511 0 817000 -3.210511 -3.210511 -0.0048587297 -0.03347178 0.034725623 -0.015830032 -3.210511 0 817100 -3.210511 -3.210511 -0.0064547172 -0.019251039 0.0054657524 -0.0055788653 -3.210511 0 817200 -3.210511 -3.210511 0.00015241192 0.00029464952 -2.6420877e-05 0.00018900711 -3.210511 0 817300 -3.210511 -3.210511 0.00022268657 0.00013036846 0.000308792 0.00022889924 -3.210511 0 817400 -3.210511 -3.210511 9.0916494e-06 4.4733504e-06 1.6405158e-05 6.3964398e-06 -3.210511 0 817463 -3.210511 -3.210511 -3.5691751e-08 3.1336226e-08 -1.1627129e-07 -2.2140187e-08 -3.210511 0 Loop time of 7.71257 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 = -3.21043361029 -3.21051104798 -3.21051104798 Force two-norm initial, final = 0.0204736 2.19774e-10 Force max component initial, final = 0.0198549 1.6823e-10 Final line search alpha, max atom move = 0.5 8.41149e-11 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0001 | 7.0001 | 7.0001 | 0.0 | 90.76 Neigh | 0.004705 | 0.004705 | 0.004705 | 0.0 | 0.06 Comm | 0.16719 | 0.16719 | 0.16719 | 0.0 | 2.17 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0017197 | 0.0017197 | 0.0017197 | 0.0 | 0.02 Other | | 0.5386 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817463 -3.2096494 -3.2096494 3.2672024 -0.66201841 0.13731494 10.326311 -3.2096494 0 817500 -3.2096923 -3.2096923 -1.1278234 -0.49621394 -1.5132001 -1.3740563 -3.2096923 0 817600 -3.209694 -3.209694 -0.023911636 0.0081714753 -0.0014518186 -0.078454565 -3.209694 0 817700 -3.209694 -3.209694 0.0036784904 0.00583796 0.0097130211 -0.00451551 -3.209694 0 817800 -3.209694 -3.209694 0.00047233848 0.00059054172 0.0004607188 0.00036575491 -3.209694 0 817900 -3.209694 -3.209694 -8.8124167e-05 -0.00010306916 -0.00013141063 -2.9892715e-05 -3.209694 0 818000 -3.209694 -3.209694 -1.5846805e-07 8.3724281e-09 1.0064076e-07 -5.8441733e-07 -3.209694 0 818063 -3.209694 -3.209694 -3.0850846e-08 -2.9283856e-08 -3.6294522e-08 -2.6974159e-08 -3.209694 0 Loop time of 6.52867 on 1 procs for 600 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 = -3.20964935127 -3.20969401599 -3.20969401599 Force two-norm initial, final = 0.0154044 7.81412e-11 Force max component initial, final = 0.0149414 5.25277e-11 Final line search alpha, max atom move = 1 5.25277e-11 Iterations, force evaluations = 600 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8982 | 5.8982 | 5.8982 | 0.0 | 90.34 Neigh | 0.0031021 | 0.0031021 | 0.0031021 | 0.0 | 0.05 Comm | 0.12844 | 0.12844 | 0.12844 | 0.0 | 1.97 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0014956 | 0.0014956 | 0.0014956 | 0.0 | 0.02 Other | | 0.4972 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818063 -3.2091113 -3.2091113 2.2425584 -0.46630417 0.10367422 7.0903051 -3.2091113 0 818100 -3.2091302 -3.2091302 -0.47150202 -0.39555591 -0.47190969 -0.54704045 -3.2091302 0 818200 -3.2091324 -3.2091324 -0.15453017 0.077746303 -0.069758599 -0.47157822 -3.2091324 0 818300 -3.2091328 -3.2091328 0.019676275 0.049204353 0.049122213 -0.039297742 -3.2091328 0 818400 -3.2091329 -3.2091329 0.03246912 0.040179646 0.02739517 0.029832544 -3.2091329 0 818500 -3.2091329 -3.2091329 -0.0078213279 -0.023914113 -0.016721471 0.0171716 -3.2091329 0 818600 -3.2091329 -3.2091329 -0.0042097711 -0.0081778747 -0.0043782346 -7.3204187e-05 -3.2091329 0 818700 -3.2091329 -3.2091329 -5.7575867e-05 -6.27497e-05 -5.3098395e-05 -5.6879506e-05 -3.2091329 0 818769 -3.2091329 -3.2091329 -2.119266e-08 1.0062505e-07 -1.0876497e-07 -5.5438062e-08 -3.2091329 0 Loop time of 7.6547 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.20911129444 -3.2091328682 -3.2091328682 Force two-norm initial, final = 0.0105789 2.58306e-08 Force max component initial, final = 0.0102618 7.73745e-09 Final line search alpha, max atom move = 0.5 3.86872e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9555 | 6.9555 | 6.9555 | 0.0 | 90.87 Neigh | 0.035641 | 0.035641 | 0.035641 | 0.0 | 0.47 Comm | 0.24777 | 0.24777 | 0.24777 | 0.0 | 3.24 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.034173 | 0.034173 | 0.034173 | 0.0 | 0.45 Other | | 0.3814 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818769 -3.208806 -3.208806 1.2662005 -0.27043139 0.055886507 4.0131465 -3.208806 0 818800 -3.2088125 -3.2088125 0.063958955 -0.59629555 0.40439463 0.38377778 -3.2088125 0 818900 -3.208813 -3.208813 -9.6050404e-05 0.0043939876 0.00043154217 -0.0051136809 -3.208813 0 819000 -3.208813 -3.208813 0.0010066792 0.00092265969 0.00022457653 0.0018728012 -3.208813 0 819087 -3.208813 -3.208813 -6.4961336e-07 -2.4946631e-06 3.1853762e-06 -2.6395531e-06 -3.208813 0 Loop time of 3.43172 on 1 procs for 318 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20880596357 -3.20881302488 -3.20881302488 Force two-norm initial, final = 0.00598905 1.0347e-08 Force max component initial, final = 0.00580929 4.61148e-09 Final line search alpha, max atom move = 1 4.61148e-09 Iterations, force evaluations = 318 635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1032 | 3.1032 | 3.1032 | 0.0 | 90.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12999 | 0.12999 | 0.12999 | 0.0 | 3.79 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.00 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.02 Other | | 0.1977 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819087 -3.2087253 -3.2087253 0.34468853 -0.06980118 0.01258644 1.0912803 -3.2087253 0 819100 -3.2087257 -3.2087257 0.062941229 0.46777966 -0.030908133 -0.24804784 -3.2087257 0 819200 -3.2087259 -3.2087259 -0.018883198 -0.014280399 -0.04467644 0.0023072441 -3.2087259 0 819300 -3.2087259 -3.2087259 0.011036806 0.017006356 0.011054525 0.0050495376 -3.2087259 0 819400 -3.2087259 -3.2087259 -0.0054566744 -0.0068175912 -0.0035148507 -0.0060375814 -3.2087259 0 819500 -3.2087259 -3.2087259 -4.0820236e-05 3.5420887e-05 -0.00049708532 0.00033920373 -3.2087259 0 819600 -3.2087259 -3.2087259 -3.408597e-05 -2.3320635e-05 -4.1298246e-05 -3.7639027e-05 -3.2087259 0 819700 -3.2087259 -3.2087259 1.5587154e-06 9.4858198e-06 -1.2719086e-06 -3.537765e-06 -3.2087259 0 819733 -3.2087259 -3.2087259 4.939427e-06 2.3947721e-06 7.7541076e-06 4.6694012e-06 -3.2087259 0 Loop time of 7.08009 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20872534559 -3.20872587318 -3.20872587318 Force two-norm initial, final = 0.00162767 1.42098e-08 Force max component initial, final = 0.00157987 1.12261e-08 Final line search alpha, max atom move = 1 1.12261e-08 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5082 | 6.5082 | 6.5082 | 0.0 | 91.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16334 | 0.16334 | 0.16334 | 0.0 | 2.31 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0016274 | 0.0016274 | 0.0016274 | 0.0 | 0.02 Other | | 0.4066 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819733 -3.2088676 -3.2088676 -0.54997245 0.12212966 -0.029710974 -1.742336 -3.2088676 0 819800 -3.2088689 -3.2088689 -0.076187117 -0.073154533 -0.011046927 -0.14435989 -3.2088689 0 819900 -3.208869 -3.208869 -0.00012785921 0.034276536 -0.0086527953 -0.026007319 -3.208869 0 820000 -3.208869 -3.208869 0.0061795672 0.0032633435 0.012757263 0.0025180949 -3.208869 0 820088 -3.208869 -3.208869 -4.2575778e-06 -4.1375542e-06 -3.8240876e-06 -4.8110916e-06 -3.208869 0 Loop time of 3.89919 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 = -3.20886760493 -3.20886900456 -3.20886900456 Force two-norm initial, final = 0.0026017 1.56577e-07 Force max component initial, final = 0.00252249 3.19621e-08 Final line search alpha, max atom move = 0.5 1.59811e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4638 | 3.4638 | 3.4638 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087491 | 0.087491 | 0.087491 | 0.0 | 2.24 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.033351 | 0.033351 | 0.033351 | 0.0 | 0.86 Other | | 0.3144 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820088 -3.2092367 -3.2092367 -1.4420236 0.3008494 -0.072628082 -4.554292 -3.2092367 0 820100 -3.2092447 -3.2092447 -1.0011966 -0.61403935 -2.8377206 0.44817026 -3.2092447 0 820200 -3.2092462 -3.2092462 0.0086215718 0.022284337 -0.010973648 0.014554026 -3.2092462 0 820300 -3.2092462 -3.2092462 0.013541228 0.012175735 0.013429719 0.015018229 -3.2092462 0 820400 -3.2092462 -3.2092462 0.0057052161 -0.0018066744 0.014083258 0.0048390644 -3.2092462 0 820500 -3.2092462 -3.2092462 -0.00017053112 0.00043427555 8.2485971e-05 -0.0010283549 -3.2092462 0 820600 -3.2092462 -3.2092462 1.6730295e-06 8.2822375e-07 1.2902603e-06 2.9006046e-06 -3.2092462 0 820700 -3.2092462 -3.2092462 -6.896154e-08 -5.0452396e-08 -7.145259e-08 -8.4979634e-08 -3.2092462 0 820763 -3.2092462 -3.2092462 -1.6461388e-09 -1.4980428e-09 -2.2926117e-09 -1.1477618e-09 -3.2092462 0 Loop time of 7.36267 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2092366894 -3.209246245 -3.209246245 Force two-norm initial, final = 0.00679519 4.40015e-12 Force max component initial, final = 0.00659321 3.31862e-12 Final line search alpha, max atom move = 1 3.31862e-12 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6106 | 6.6106 | 6.6106 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31932 | 0.31932 | 0.31932 | 0.0 | 4.34 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0016117 | 0.0016117 | 0.0016117 | 0.0 | 0.02 Other | | 0.4308 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820763 -3.2098427 -3.2098427 -2.3467471 0.44086554 -0.11533429 -7.3657726 -3.2098427 0 820800 -3.2098666 -3.2098666 0.78204725 1.1153214 0.27377849 0.95704183 -3.2098666 0 820900 -3.2098679 -3.2098679 -0.0082456675 0.051783717 0.013894637 -0.090415357 -3.2098679 0 821000 -3.2098679 -3.2098679 -0.050952946 -0.019101477 -0.088048917 -0.045708444 -3.2098679 0 821100 -3.2098679 -3.2098679 0.001029189 -0.0025027431 0.0030312151 0.0025590949 -3.2098679 0 821200 -3.2098679 -3.2098679 -0.013392136 -0.021464531 -0.0049100002 -0.013801876 -3.2098679 0 821300 -3.2098679 -3.2098679 0.00086367135 0.0012995603 3.5443101e-05 0.0012560107 -3.2098679 0 821400 -3.2098679 -3.2098679 -5.4308044e-05 -0.00015747539 5.0555721e-05 -5.6004461e-05 -3.2098679 0 821467 -3.2098679 -3.2098679 -1.2607877e-06 -1.8406474e-06 -7.2017144e-07 -1.2215441e-06 -3.2098679 0 Loop time of 7.65541 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.20984271765 -3.20986794807 -3.20986794807 Force two-norm initial, final = 0.0109835 8.10064e-09 Force max component initial, final = 0.010662 2.6638e-09 Final line search alpha, max atom move = 0.5 1.3319e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9708 | 6.9708 | 6.9708 | 0.0 | 91.06 Neigh | 0.001559 | 0.001559 | 0.001559 | 0.0 | 0.02 Comm | 0.14955 | 0.14955 | 0.14955 | 0.0 | 1.95 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0016131 | 0.0016131 | 0.0016131 | 0.0 | 0.02 Other | | 0.5316 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821467 -3.2107014 -3.2107014 -3.2309201 0.58694098 -0.15114675 -10.128554 -3.2107014 0 821500 -3.2107472 -3.2107472 -0.12681103 -0.076148089 -0.20305219 -0.1012328 -3.2107472 0 821600 -3.2107499 -3.2107499 0.084518721 0.10884782 0.1289155 0.015792839 -3.2107499 0 821700 -3.2107499 -3.2107499 0.03806852 0.088826369 0.021935083 0.0034441083 -3.2107499 0 821800 -3.2107499 -3.2107499 0.0088493155 0.011926071 0.018215101 -0.0035932249 -3.2107499 0 821900 -3.2107499 -3.2107499 -9.3368217e-06 -1.5309253e-05 -6.6059343e-06 -6.0952782e-06 -3.2107499 0 822000 -3.2107499 -3.2107499 -3.7521357e-07 -3.3398185e-07 -5.917292e-07 -1.9992966e-07 -3.2107499 0 822100 -3.2107499 -3.2107499 -2.2332863e-09 -1.2513589e-09 -1.3151031e-09 -4.1333969e-09 -3.2107499 0 822172 -3.2107499 -3.2107499 -1.4377032e-13 -2.9905359e-11 -1.3644212e-10 1.6591617e-10 -3.2107499 0 Loop time of 7.71225 on 1 procs for 705 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 = -3.21070136449 -3.21074991227 -3.21074991227 Force two-norm initial, final = 0.0151036 3.64249e-13 Force max component initial, final = 0.0146582 2.40113e-13 Final line search alpha, max atom move = 0.5 1.20056e-13 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9182 | 6.9182 | 6.9182 | 0.0 | 89.70 Neigh | 0.019495 | 0.019495 | 0.019495 | 0.0 | 0.25 Comm | 0.21539 | 0.21539 | 0.21539 | 0.0 | 2.79 Output | 0.016585 | 0.016585 | 0.016585 | 0.0 | 0.22 Modify | 0.0016332 | 0.0016332 | 0.0016332 | 0.0 | 0.02 Other | | 0.5409 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822172 -3.2118335 -3.2118335 -4.1379511 0.68583928 -0.18039807 -12.919294 -3.2118335 0 822200 -3.2119064 -3.2119064 -0.74382295 -3.0404773 0.0042929465 0.80471546 -3.2119064 0 822300 -3.211913 -3.211913 -0.084326011 0.06895876 0.00061590074 -0.3225527 -3.211913 0 822400 -3.2119135 -3.2119135 0.054997487 0.14432037 -0.086744034 0.10741613 -3.2119135 0 822500 -3.2119137 -3.2119137 0.024126407 -0.023337327 0.074366389 0.021350159 -3.2119137 0 822600 -3.2119137 -3.2119137 -0.00097964045 -0.0033220402 2.6330389e-05 0.00035678841 -3.2119137 0 822700 -3.2119137 -3.2119137 -0.0001835689 -7.620092e-05 0.00023562469 -0.00071013046 -3.2119137 0 822800 -3.2119137 -3.2119137 -2.173876e-06 -2.7171226e-06 -6.6552597e-06 2.8507544e-06 -3.2119137 0 822807 -3.2119137 -3.2119137 2.179377e-07 6.2685165e-08 6.4483966e-07 -5.3711727e-08 -3.2119137 0 Loop time of 6.92867 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 = -3.21183350346 -3.21191368023 -3.21191368023 Force two-norm initial, final = 0.0192616 1.56687e-09 Force max component initial, final = 0.0186918 9.32666e-10 Final line search alpha, max atom move = 1 9.32666e-10 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1841 | 6.1841 | 6.1841 | 0.0 | 89.25 Neigh | 0.017895 | 0.017895 | 0.017895 | 0.0 | 0.26 Comm | 0.18247 | 0.18247 | 0.18247 | 0.0 | 2.63 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0014584 | 0.0014584 | 0.0014584 | 0.0 | 0.02 Other | | 0.5424 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822807 -3.2132644 -3.2132644 -5.051985 0.74571919 -0.19483157 -15.706843 -3.2132644 0 822900 -3.2133815 -3.2133815 0.013817199 -0.14213189 -0.34924693 0.53283042 -3.2133815 0 823000 -3.2133842 -3.2133842 -0.181626 -0.099061098 -0.072386048 -0.37343086 -3.2133842 0 823100 -3.2133846 -3.2133846 0.02277685 -0.017287796 -0.10343358 0.18905192 -3.2133846 0 823200 -3.2133847 -3.2133847 -0.0095676424 -0.011287405 -0.011854883 -0.0055606397 -3.2133847 0 823300 -3.2133847 -3.2133847 0.0004378199 -0.0034984838 -0.0044369902 0.0092489336 -3.2133847 0 823400 -3.2133847 -3.2133847 1.7163506e-05 -8.376769e-06 -9.8120198e-06 6.9679306e-05 -3.2133847 0 823500 -3.2133847 -3.2133847 1.0969901e-07 6.7639887e-08 7.470006e-08 1.8675709e-07 -3.2133847 0 823511 -3.2133847 -3.2133847 2.5131035e-08 2.2976983e-08 1.575484e-08 3.6661282e-08 -3.2133847 0 Loop time of 7.73382 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 = -3.21326435654 -3.21338473096 -3.21338473096 Force two-norm initial, final = 0.0234148 1.30143e-10 Force max component initial, final = 0.0227168 5.30222e-11 Final line search alpha, max atom move = 0.5 2.65111e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0183 | 7.0183 | 7.0183 | 0.0 | 90.75 Neigh | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.02 Comm | 0.2152 | 0.2152 | 0.2152 | 0.0 | 2.78 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.02 Other | | 0.4968 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 823511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823511 -3.2150207 -3.2150207 -5.9818552 0.72817798 -0.18366127 -18.490082 -3.2150207 0 823600 -3.2151896 -3.2151896 0.051857255 0.18284438 0.37579221 -0.40306482 -3.2151896 0 823700 -3.2151898 -3.2151898 -0.0023738366 -0.017117506 -0.024790925 0.034786922 -3.2151898 0 823800 -3.2151898 -3.2151898 0.00011332068 0.00012995096 0.010023882 -0.0098138712 -3.2151898 0 823900 -3.2151898 -3.2151898 5.8430367e-06 0.00059735903 -0.00046581546 -0.00011401447 -3.2151898 0 823941 -3.2151898 -3.2151898 0.00033889754 0.00059897482 0.00011432793 0.00030338987 -3.2151898 0 Loop time of 4.73748 on 1 procs for 430 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 = -3.21502067293 -3.215189821 -3.215189821 Force two-norm initial, final = 0.0275591 9.91286e-07 Force max component initial, final = 0.0267307 8.65453e-07 Final line search alpha, max atom move = 1 8.65453e-07 Iterations, force evaluations = 430 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1321 | 4.1321 | 4.1321 | 0.0 | 87.22 Neigh | 0.021036 | 0.021036 | 0.021036 | 0.0 | 0.44 Comm | 0.18497 | 0.18497 | 0.18497 | 0.0 | 3.90 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.02 Other | | 0.3982 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 823941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823941 -3.2171266 -3.2171266 -6.9119337 0.608404 -0.12979049 -21.214415 -3.2171266 0 824000 -3.2173335 -3.2173335 -0.45045925 -0.78056348 0.5041435 -1.0749578 -3.2173335 0 824100 -3.2173478 -3.2173478 -0.30551658 0.24218032 -0.40186262 -0.75686745 -3.2173478 0 824200 -3.2173506 -3.2173506 -0.0637641 -0.36732033 -0.045918967 0.221947 -3.2173506 0 824300 -3.2173515 -3.2173515 0.016112629 0.035060622 -0.0021035955 0.015380862 -3.2173515 0 824400 -3.2173516 -3.2173516 0.0044808572 0.00033508014 0.0097767766 0.003330715 -3.2173516 0 824500 -3.2173516 -3.2173516 -0.0006664581 -0.0010916958 4.7319122e-05 -0.00095499759 -3.2173516 0 824600 -3.2173516 -3.2173516 1.0507566e-05 1.5300313e-05 1.7801369e-05 -1.578984e-06 -3.2173516 0 824646 -3.2173516 -3.2173516 -4.1997224e-06 5.9731697e-06 -1.0103125e-05 -8.4692122e-06 -3.2173516 0 Loop time of 7.77312 on 1 procs for 705 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 = -3.21712659447 -3.21735164093 -3.21735164093 Force two-norm initial, final = 0.0316135 2.25055e-08 Force max component initial, final = 0.0306538 1.45913e-08 Final line search alpha, max atom move = 0.5 7.29565e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8212 | 6.8212 | 6.8212 | 0.0 | 87.75 Neigh | 0.037246 | 0.037246 | 0.037246 | 0.0 | 0.48 Comm | 0.24827 | 0.24827 | 0.24827 | 0.0 | 3.19 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.018095 | 0.018095 | 0.018095 | 0.0 | 0.23 Other | | 0.648 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 824646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824646 -3.219594 -3.219594 -7.7888269 0.34304697 -0.0011589401 -23.708369 -3.219594 0 824700 -3.219865 -3.219865 -0.29583926 -0.73819828 0.26021409 -0.40953358 -3.219865 0 824800 -3.2198751 -3.2198751 -0.17437013 -0.69012363 0.025936312 0.14107693 -3.2198751 0 824900 -3.2198766 -3.2198766 0.020622861 0.1465989 0.13833886 -0.22306917 -3.2198766 0 825000 -3.2198777 -3.2198777 -0.020844974 -0.022523411 -0.0085860917 -0.031425419 -3.2198777 0 825100 -3.219878 -3.219878 -0.0098869032 -0.0028216474 -0.0094979232 -0.017341139 -3.219878 0 825200 -3.219878 -3.219878 -0.0031236821 -0.0031402346 -0.0013803885 -0.0048504232 -3.219878 0 825300 -3.219878 -3.219878 -0.003757196 -0.0018815523 -0.0036474099 -0.0057426258 -3.219878 0 825353 -3.219878 -3.219878 -5.1841117e-07 -2.775856e-06 2.6481965e-06 -1.427574e-06 -3.219878 0 Loop time of 7.80234 on 1 procs for 707 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 = -3.21959403744 -3.2198780166 -3.2198780166 Force two-norm initial, final = 0.0353285 1.55894e-07 Force max component initial, final = 0.0342382 2.45531e-08 Final line search alpha, max atom move = 0.5 1.22765e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0162 | 7.0162 | 7.0162 | 0.0 | 89.92 Neigh | 0.038028 | 0.038028 | 0.038028 | 0.0 | 0.49 Comm | 0.17533 | 0.17533 | 0.17533 | 0.0 | 2.25 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.018008 | 0.018008 | 0.018008 | 0.0 | 0.23 Other | | 0.5545 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 825353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825353 -3.2224071 -3.2224071 -8.5369526 -0.12193347 0.23901639 -25.727941 -3.2224071 0 825400 -3.2227313 -3.2227313 -0.41880554 -0.063251685 -0.90035958 -0.29280534 -3.2227313 0 825500 -3.2227446 -3.2227446 0.059889986 -0.03682832 0.096020343 0.12047793 -3.2227446 0 825600 -3.2227447 -3.2227447 0.035293602 0.0021636258 0.13736494 -0.033647759 -3.2227447 0 825700 -3.2227447 -3.2227447 0.0059075003 0.001139043 0.013614585 0.0029688724 -3.2227447 0 825797 -3.2227447 -3.2227447 -2.7051833e-05 2.2337668e-05 1.1900084e-05 -0.00011539325 -3.2227447 0 Loop time of 4.92565 on 1 procs for 444 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 = -3.22240713514 -3.22274473972 -3.22274473972 Force two-norm initial, final = 0.0383506 2.43587e-07 Force max component initial, final = 0.0371319 1.66547e-07 Final line search alpha, max atom move = 0.5 8.32737e-08 Iterations, force evaluations = 444 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3469 | 4.3469 | 4.3469 | 0.0 | 88.25 Neigh | 0.092392 | 0.092392 | 0.092392 | 0.0 | 1.88 Comm | 0.12544 | 0.12544 | 0.12544 | 0.0 | 2.55 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.02 Other | | 0.3597 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 825797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825797 -3.2254978 -3.2254978 -9.0216217 -0.84709056 0.67620175 -26.893976 -3.2254978 0 825800 -3.2255392 -3.2255392 4.6922488 -7.338438 -10.644805 32.059989 -3.2255392 0 825900 -3.225867 -3.225867 -0.30684054 -0.15385854 -0.34005211 -0.42661097 -3.225867 0 826000 -3.2258682 -3.2258682 0.2960669 0.047404817 0.1363977 0.70439819 -3.2258682 0 826100 -3.2258688 -3.2258688 -0.024097571 -0.022530856 0.12471133 -0.17447318 -3.2258688 0 826200 -3.2258691 -3.2258691 0.013764356 -0.043306108 1.6129037e-05 0.084583047 -3.2258691 0 826300 -3.2258692 -3.2258692 -0.011072316 -0.037574257 -0.040132995 0.044490303 -3.2258692 0 826400 -3.2258692 -3.2258692 -0.014779017 -0.024211439 -0.046256973 0.026131362 -3.2258692 0 826500 -3.2258693 -3.2258693 -0.023551306 -0.011757902 -0.041325843 -0.017570173 -3.2258693 0 826600 -3.2258693 -3.2258693 -7.7323266e-05 -0.00036477159 0.00017170965 -3.8907856e-05 -3.2258693 0 826700 -3.2258693 -3.2258693 0.00010070502 0.00021130092 -0.0001046031 0.00019541725 -3.2258693 0 826746 -3.2258693 -3.2258693 -0.00011655369 6.1953695e-05 -0.00026394027 -0.00014767451 -3.2258693 0 Loop time of 10.4251 on 1 procs for 949 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 = -3.22549783735 -3.22586925541 -3.22586925541 Force two-norm initial, final = 0.0401361 4.48373e-07 Force max component initial, final = 0.0387898 3.80464e-07 Final line search alpha, max atom move = 1 3.80464e-07 Iterations, force evaluations = 949 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3949 | 9.3949 | 9.3949 | 0.0 | 90.12 Neigh | 0.076135 | 0.076135 | 0.076135 | 0.0 | 0.73 Comm | 0.26054 | 0.26054 | 0.26054 | 0.0 | 2.50 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0022771 | 0.0022771 | 0.0022771 | 0.0 | 0.02 Other | | 0.6908 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 826746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826746 -3.2287139 -3.2287139 -9.0620399 -1.8776608 1.3627568 -26.671216 -3.2287139 0 826800 -3.2290675 -3.2290675 0.40371811 0.52901458 0.33054659 0.35159315 -3.2290675 0 826900 -3.22908 -3.22908 -0.075784058 0.027959518 -0.044315937 -0.21099576 -3.22908 0 827000 -3.2290801 -3.2290801 -0.041833624 0.039134791 -0.045898323 -0.11873734 -3.2290801 0 827100 -3.2290802 -3.2290802 -0.00072838644 -0.0011021873 -0.00062887573 -0.0004540963 -3.2290802 0 827200 -3.2290802 -3.2290802 0.0028436613 0.020003855 -0.011621683 0.00014881225 -3.2290802 0 827300 -3.2290802 -3.2290802 -0.0035158356 -0.0060924267 0.00036751187 -0.0048225919 -3.2290802 0 827400 -3.2290802 -3.2290802 -0.00062973659 -0.0010289665 -0.00026756117 -0.00059268211 -3.2290802 0 827500 -3.2290802 -3.2290802 -7.7349544e-06 -1.6406884e-05 -3.0535142e-05 2.3737163e-05 -3.2290802 0 827518 -3.2290802 -3.2290802 -0.00015184005 -0.00014135305 -3.7060935e-05 -0.00027710618 -3.2290802 0 Loop time of 8.58984 on 1 procs for 772 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 = -3.22871388345 -3.22908021627 -3.22908021627 Force two-norm initial, final = 0.0399366 4.52943e-07 Force max component initial, final = 0.0384437 3.99459e-07 Final line search alpha, max atom move = 1 3.99459e-07 Iterations, force evaluations = 772 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6732 | 7.6732 | 7.6732 | 0.0 | 89.33 Neigh | 0.059889 | 0.059889 | 0.059889 | 0.0 | 0.70 Comm | 0.22432 | 0.22432 | 0.22432 | 0.0 | 2.61 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0018718 | 0.0018718 | 0.0018718 | 0.0 | 0.02 Other | | 0.6302 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24964 ave 24964 max 24964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24964 Ave neighs/atom = 215.207 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 : 827518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827518 -3.2317932 -3.2317932 -8.4310984 -3.1983867 2.3599919 -24.454901 -3.2317932 0 827600 -3.2320976 -3.2320976 0.54603882 0.73063066 0.70410908 0.20337671 -3.2320976 0 827700 -3.2320997 -3.2320997 -0.043189294 -0.022780454 -0.0020228527 -0.10476457 -3.2320997 0 827800 -3.2320997 -3.2320997 0.011972215 -0.014422137 -0.010618859 0.060957641 -3.2320997 0 827900 -3.2320997 -3.2320997 -0.0066800419 -0.0050300203 -0.0051492961 -0.0098608092 -3.2320997 0 828000 -3.2320997 -3.2320997 -0.00074755668 -0.00089663005 -0.00090686777 -0.00043917223 -3.2320997 0 828100 -3.2320997 -3.2320997 -0.00089499769 -0.0012260875 -0.0012620039 -0.00019690166 -3.2320997 0 828200 -3.2320997 -3.2320997 -0.00011773392 -0.00019530746 -0.00020546481 4.7570529e-05 -3.2320997 0 828222 -3.2320997 -3.2320997 -1.1865622e-05 1.7874297e-05 2.4398408e-05 -7.7869571e-05 -3.2320997 0 Loop time of 7.71664 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 = -3.23179315702 -3.23209974286 -3.23209974286 Force two-norm initial, final = 0.0369589 1.87147e-07 Force max component initial, final = 0.0352278 1.12187e-07 Final line search alpha, max atom move = 0.5 5.60934e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9622 | 6.9622 | 6.9622 | 0.0 | 90.22 Neigh | 0.059754 | 0.059754 | 0.059754 | 0.0 | 0.77 Comm | 0.13361 | 0.13361 | 0.13361 | 0.0 | 1.73 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0015543 | 0.0015543 | 0.0015543 | 0.0 | 0.02 Other | | 0.5592 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24972 ave 24972 max 24972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24972 Ave neighs/atom = 215.276 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 : 828222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828222 -3.234375 -3.234375 -6.9303343 -4.6679402 3.6854587 -19.808522 -3.234375 0 828300 -3.2345712 -3.2345712 0.22523384 -0.063233687 -0.11068342 0.84961864 -3.2345712 0 828400 -3.2345736 -3.2345736 -0.097149124 -0.22760335 -0.11535427 0.05151025 -3.2345736 0 828500 -3.2345737 -3.2345737 0.010610661 0.00096007779 0.00524976 0.025622146 -3.2345737 0 828600 -3.2345737 -3.2345737 0.0066581766 0.0037007939 0.0045421866 0.011731549 -3.2345737 0 828700 -3.2345737 -3.2345737 -0.002057259 0.0014683081 -0.0023936686 -0.0052464164 -3.2345737 0 828800 -3.2345737 -3.2345737 0.0016351443 -0.0033833672 0.0029662731 0.0053225271 -3.2345737 0 828900 -3.2345737 -3.2345737 -5.8662385e-05 0.00028408435 8.6402568e-08 -0.00046015791 -3.2345737 0 828922 -3.2345737 -3.2345737 -0.00013314698 -0.00017340382 -3.2364703e-05 -0.00019367241 -3.2345737 0 Loop time of 7.69745 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 = -3.23437497382 -3.23457370071 -3.23457370071 Force two-norm initial, final = 0.0308077 3.79837e-07 Force max component initial, final = 0.0285198 2.78879e-07 Final line search alpha, max atom move = 1 2.78879e-07 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9564 | 6.9564 | 6.9564 | 0.0 | 90.37 Neigh | 0.039486 | 0.039486 | 0.039486 | 0.0 | 0.51 Comm | 0.1493 | 0.1493 | 0.1493 | 0.0 | 1.94 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.001538 | 0.001538 | 0.001538 | 0.0 | 0.02 Other | | 0.5505 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24999 ave 24999 max 24999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24999 Ave neighs/atom = 215.509 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 : 828922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828922 -3.2360968 -3.2360968 -4.5839644 -6.0188721 5.1604295 -12.893451 -3.2360968 0 829000 -3.2361775 -3.2361775 -0.50201051 -0.63726341 -0.044363807 -0.82440431 -3.2361775 0 829100 -3.2361799 -3.2361799 0.026542116 0.18503468 -0.14786718 0.042458843 -3.2361799 0 829200 -3.2361801 -3.2361801 0.057993505 0.0010344632 0.060817051 0.112129 -3.2361801 0 829300 -3.2361802 -3.2361802 -0.013227863 -0.00035999891 0.01306266 -0.052386248 -3.2361802 0 829400 -3.2361802 -3.2361802 0.009146864 0.004797471 0.0046584565 0.017984665 -3.2361802 0 829500 -3.2361802 -3.2361802 -0.0046910115 -0.0064867098 -0.0058061687 -0.0017801559 -3.2361802 0 829600 -3.2361802 -3.2361802 3.4917272e-05 7.403843e-05 6.719844e-05 -3.6485052e-05 -3.2361802 0 829638 -3.2361802 -3.2361802 -5.5280627e-08 -5.6328e-06 5.1759976e-06 2.9096057e-07 -3.2361802 0 Loop time of 7.84678 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 = -3.2360968174 -3.23618016238 -3.23618016238 Force two-norm initial, final = 0.0223977 3.06373e-08 Force max component initial, final = 0.0185563 8.10589e-09 Final line search alpha, max atom move = 0.5 4.05294e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0813 | 7.0813 | 7.0813 | 0.0 | 90.24 Neigh | 0.020925 | 0.020925 | 0.020925 | 0.0 | 0.27 Comm | 0.19837 | 0.19837 | 0.19837 | 0.0 | 2.53 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.0015721 | 0.0015721 | 0.0015721 | 0.0 | 0.02 Other | | 0.5443 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 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 : 829638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829638 -3.2367597 -3.2367597 -1.7513166 -6.8920798 6.4515163 -4.8133862 -3.2367597 0 829700 -3.236773 -3.236773 0.1659392 0.033146487 0.44440228 0.020268836 -3.236773 0 829800 -3.2367732 -3.2367732 0.03083983 0.045073791 0.0279624 0.0194833 -3.2367732 0 829900 -3.2367732 -3.2367732 0.0030133223 0.0044311217 0.0020317593 0.0025770859 -3.2367732 0 829998 -3.2367732 -3.2367732 1.2862532e-06 -3.5541585e-06 -7.5924598e-06 1.5005378e-05 -3.2367732 0 Loop time of 3.95931 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 = -3.2367597117 -3.23677318854 -3.23677318854 Force two-norm initial, final = 0.0153727 3.50671e-08 Force max component initial, final = 0.00991674 2.15914e-08 Final line search alpha, max atom move = 0.5 1.07957e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6223 | 3.6223 | 3.6223 | 0.0 | 91.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099481 | 0.099481 | 0.099481 | 0.0 | 2.51 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.02 Other | | 0.2366 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829998 -3.2364463 -3.2364463 0.96626555 -7.062679 7.2582237 2.7032519 -3.2364463 0 830000 -3.2364492 -3.2364492 0.014014361 0.60913986 -0.24989184 -0.31720493 -3.2364492 0 830100 -3.2364524 -3.2364524 -0.019397357 -0.02188039 -0.0099836829 -0.026328 -3.2364524 0 830200 -3.2364524 -3.2364524 -0.0038411771 -0.000943404 -0.007164855 -0.0034152723 -3.2364524 0 830300 -3.2364524 -3.2364524 -8.6765277e-06 0.00073603822 -0.00062567813 -0.00013638968 -3.2364524 0 830360 -3.2364524 -3.2364524 1.4637265e-07 6.0399955e-05 -3.5623121e-05 -2.4337716e-05 -3.2364524 0 Loop time of 4.00225 on 1 procs for 362 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 = -3.23644627164 -3.23645237244 -3.23645237244 Force two-norm initial, final = 0.0151212 2.12712e-07 Force max component initial, final = 0.0104427 8.69276e-08 Final line search alpha, max atom move = 0.5 4.34638e-08 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6847 | 3.6847 | 3.6847 | 0.0 | 92.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099783 | 0.099783 | 0.099783 | 0.0 | 2.49 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.02 Other | | 0.2168 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830360 -3.2354621 -3.2354621 2.9839767 -6.5901233 7.3486031 8.1934502 -3.2354621 0 830400 -3.235492 -3.235492 0.43187829 1.5501309 -0.060058971 -0.19443704 -3.235492 0 830500 -3.2354942 -3.2354942 0.19796343 0.267222 0.1152569 0.21141139 -3.2354942 0 830600 -3.2354945 -3.2354945 -0.0026009748 -0.033358947 0.0036014635 0.021954559 -3.2354945 0 830700 -3.2354945 -3.2354945 -0.024419812 -0.038537865 -0.023055188 -0.011666384 -3.2354945 0 830800 -3.2354945 -3.2354945 -0.0012450169 -0.0015506019 0.00014933523 -0.0023337841 -3.2354945 0 830900 -3.2354945 -3.2354945 0.00043776802 0.00042664886 0.00049109099 0.0003955642 -3.2354945 0 831000 -3.2354945 -3.2354945 -0.00011155101 -3.5941425e-05 -0.00026603715 -3.2674446e-05 -3.2354945 0 831066 -3.2354945 -3.2354945 -1.6116813e-07 -3.2395818e-07 -1.9338882e-07 3.3842598e-08 -3.2354945 0 Loop time of 7.81604 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 = -3.23546205218 -3.2354945289 -3.2354945289 Force two-norm initial, final = 0.0187578 2.34302e-08 Force max component initial, final = 0.0117887 5.78837e-09 Final line search alpha, max atom move = 0.5 2.89418e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0539 | 7.0539 | 7.0539 | 0.0 | 90.25 Neigh | 0.019416 | 0.019416 | 0.019416 | 0.0 | 0.25 Comm | 0.15023 | 0.15023 | 0.15023 | 0.0 | 1.92 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.018003 | 0.018003 | 0.018003 | 0.0 | 0.23 Other | | 0.5742 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831066 -3.2341632 -3.2341632 4.0611349 -5.736045 6.8103737 11.109076 -3.2341632 0 831100 -3.2342136 -3.2342136 -0.71619153 -0.15220351 -0.99353482 -1.0028363 -3.2342136 0 831200 -3.2342192 -3.2342192 0.35399256 0.13844668 0.66243858 0.26109241 -3.2342192 0 831300 -3.2342193 -3.2342193 0.0015236633 0.0049987998 -0.012988918 0.012561108 -3.2342193 0 831400 -3.2342193 -3.2342193 -0.0017523644 -0.00025200949 -0.0023650764 -0.0026400073 -3.2342193 0 831500 -3.2342193 -3.2342193 -0.00012655408 -0.00010700153 -6.7513176e-05 -0.00020514755 -3.2342193 0 831600 -3.2342193 -3.2342193 -1.4517558e-05 -1.3677241e-05 -9.9192268e-06 -1.9956206e-05 -3.2342193 0 831656 -3.2342193 -3.2342193 -9.7534473e-08 -2.0198944e-07 9.9448168e-07 -1.0850957e-06 -3.2342193 0 Loop time of 6.50314 on 1 procs for 590 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23416321748 -3.23421934072 -3.23421934072 Force two-norm initial, final = 0.0209779 2.14536e-09 Force max component initial, final = 0.015986 1.56136e-09 Final line search alpha, max atom move = 1 1.56136e-09 Iterations, force evaluations = 590 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.806 | 5.806 | 5.806 | 0.0 | 89.28 Neigh | 0.019458 | 0.019458 | 0.019458 | 0.0 | 0.30 Comm | 0.22964 | 0.22964 | 0.22964 | 0.0 | 3.53 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.01767 | 0.01767 | 0.01767 | 0.0 | 0.27 Other | | 0.4301 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831656 -3.2328325 -3.2328325 4.2924611 -4.6679285 5.8531627 11.692149 -3.2328325 0 831700 -3.2328907 -3.2328907 0.82412886 0.37585849 0.4617432 1.6347849 -3.2328907 0 831800 -3.2328932 -3.2328932 -0.01036167 -0.07300312 -0.03197397 0.073892079 -3.2328932 0 831900 -3.2328934 -3.2328934 -0.092517787 -0.083169949 -0.12602855 -0.068354861 -3.2328934 0 832000 -3.2328934 -3.2328934 -0.016434688 -0.014966934 -0.0056940803 -0.028643048 -3.2328934 0 832100 -3.2328934 -3.2328934 0.0024649185 0.0036094749 0.0039348146 -0.00014953394 -3.2328934 0 832200 -3.2328934 -3.2328934 1.502333e-05 5.0788539e-05 3.8670314e-05 -4.4388865e-05 -3.2328934 0 832273 -3.2328934 -3.2328934 2.01907e-05 1.4682156e-05 1.7349256e-05 2.8540688e-05 -3.2328934 0 Loop time of 6.84729 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23283247227 -3.23289340761 -3.23289340761 Force two-norm initial, final = 0.0205338 5.39496e-08 Force max component initial, final = 0.0168284 4.10761e-08 Final line search alpha, max atom move = 1 4.10761e-08 Iterations, force evaluations = 617 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1954 | 6.1954 | 6.1954 | 0.0 | 90.48 Neigh | 0.003197 | 0.003197 | 0.003197 | 0.0 | 0.05 Comm | 0.18277 | 0.18277 | 0.18277 | 0.0 | 2.67 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.02 Other | | 0.4642 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832273 -3.2316511 -3.2316511 3.9188345 -3.572896 4.6893517 10.640048 -3.2316511 0 832300 -3.2316957 -3.2316957 -1.2990828 -2.4577261 -0.6275876 -0.81193466 -3.2316957 0 832400 -3.231701 -3.231701 -0.055101471 -0.035737201 -0.090494192 -0.039073021 -3.231701 0 832500 -3.2317011 -3.2317011 0.018397591 0.0073145636 0.012926804 0.034951405 -3.2317011 0 832600 -3.2317011 -3.2317011 -0.012308397 -0.023609996 -0.0037872433 -0.009527953 -3.2317011 0 832700 -3.2317011 -3.2317011 0.00045732899 -0.00047615041 0.0010292385 0.00081889891 -3.2317011 0 832800 -3.2317011 -3.2317011 0.00022865868 0.00013269627 0.00029558936 0.0002576904 -3.2317011 0 832900 -3.2317011 -3.2317011 4.1940752e-06 6.0844595e-06 2.1610769e-06 4.3366893e-06 -3.2317011 0 832978 -3.2317011 -3.2317011 2.4198715e-10 3.1050813e-09 3.0041332e-10 -2.6795332e-09 -3.2317011 0 Loop time of 7.75212 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23165106767 -3.23170107864 -3.23170107864 Force two-norm initial, final = 0.0180232 1.84679e-10 Force max component initial, final = 0.0153174 5.03709e-11 Final line search alpha, max atom move = 1 5.03709e-11 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0593 | 7.0593 | 7.0593 | 0.0 | 91.06 Neigh | 0.021025 | 0.021025 | 0.021025 | 0.0 | 0.27 Comm | 0.18254 | 0.18254 | 0.18254 | 0.0 | 2.35 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0016694 | 0.0016694 | 0.0016694 | 0.0 | 0.02 Other | | 0.4873 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 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 : 832978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832978 -3.2307225 -3.2307225 3.120644 -2.548064 3.4472302 8.4627657 -3.2307225 0 833000 -3.2307518 -3.2307518 0.032907465 -0.037726361 0.12069922 0.015749532 -3.2307518 0 833100 -3.2307541 -3.2307541 -0.01573934 -0.13945941 -0.020387282 0.11262868 -3.2307541 0 833200 -3.2307543 -3.2307543 -0.1168799 -0.14431023 -0.10012099 -0.10620849 -3.2307543 0 833300 -3.2307544 -3.2307544 -0.010260813 0.024183974 0.037758178 -0.09272459 -3.2307544 0 833400 -3.2307544 -3.2307544 -0.0025064745 -0.0028870908 0.0054885772 -0.01012091 -3.2307544 0 833500 -3.2307544 -3.2307544 -0.00014470153 1.2392158e-05 -0.00017342753 -0.00027306923 -3.2307544 0 833530 -3.2307544 -3.2307544 1.8129578e-05 -6.1399349e-05 6.1533188e-05 5.4254894e-05 -3.2307544 0 Loop time of 6.11459 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23072252783 -3.23075437908 -3.23075437908 Force two-norm initial, final = 0.0140718 2.35031e-07 Force max component initial, final = 0.0121855 8.8613e-08 Final line search alpha, max atom move = 1 8.8613e-08 Iterations, force evaluations = 552 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6107 | 5.6107 | 5.6107 | 0.0 | 91.76 Neigh | 0.003124 | 0.003124 | 0.003124 | 0.0 | 0.05 Comm | 0.12646 | 0.12646 | 0.12646 | 0.0 | 2.07 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.017691 | 0.017691 | 0.017691 | 0.0 | 0.29 Other | | 0.3563 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833530 -3.2301005 -3.2301005 2.1189368 -1.5784106 2.2157063 5.7195148 -3.2301005 0 833600 -3.2301151 -3.2301151 -0.065564797 -0.071065946 -0.068644549 -0.056983897 -3.2301151 0 833700 -3.2301152 -3.2301152 0.0033986598 -0.0016633918 0.016220614 -0.0043612432 -3.2301152 0 833800 -3.2301152 -3.2301152 0.00095514795 0.0020104538 -0.0011764863 0.0020314763 -3.2301152 0 833889 -3.2301152 -3.2301152 8.2560959e-08 7.5703089e-07 -3.2778905e-07 -1.8155897e-07 -3.2301152 0 Loop time of 3.93944 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 = -3.23010048627 -3.23011516265 -3.23011516265 Force two-norm initial, final = 0.00940075 5.06493e-08 Force max component initial, final = 0.00823686 9.05102e-09 Final line search alpha, max atom move = 0.5 4.52551e-09 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5846 | 3.5846 | 3.5846 | 0.0 | 90.99 Neigh | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 0.04 Comm | 0.083395 | 0.083395 | 0.083395 | 0.0 | 2.12 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.02 Other | | 0.2689 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 833889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833889 -3.2298104 -3.2298104 0.99710215 -0.71090382 1.01934 2.6828703 -3.2298104 0 833900 -3.229813 -3.229813 0.30141304 0.24900734 0.061039635 0.59419213 -3.229813 0 834000 -3.2298137 -3.2298137 0.0014540813 0.02873944 -0.11622736 0.091850168 -3.2298137 0 834100 -3.2298137 -3.2298137 -0.010048521 -0.0065523957 -0.02560885 0.0020156822 -3.2298137 0 834200 -3.2298137 -3.2298137 -0.018182586 -0.0087727646 -0.024847989 -0.020927003 -3.2298137 0 834244 -3.2298137 -3.2298137 -1.6679769e-06 -1.9544447e-06 -2.4360326e-07 -2.8058826e-06 -3.2298137 0 Loop time of 3.89153 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 = -3.22981040743 -3.2298136944 -3.2298136944 Force two-norm initial, final = 0.00439075 2.47339e-07 Force max component initial, final = 0.00386413 6.102e-08 Final line search alpha, max atom move = 0.5 3.051e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5434 | 3.5434 | 3.5434 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11553 | 0.11553 | 0.11553 | 0.0 | 2.97 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.017041 | 0.017041 | 0.017041 | 0.0 | 0.44 Other | | 0.2154 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834244 -3.2298614 -3.2298614 -0.14116507 0.11562268 -0.13550706 -0.40361081 -3.2298614 0 834300 -3.2298615 -3.2298615 -0.0014763902 -0.0051326916 0.0077735412 -0.0070700203 -3.2298615 0 834400 -3.2298615 -3.2298615 -0.0025247187 -0.0045487201 -0.00075267564 -0.0022727603 -3.2298615 0 834500 -3.2298615 -3.2298615 3.854257e-05 5.327107e-05 4.7973961e-06 5.7559244e-05 -3.2298615 0 834600 -3.2298615 -3.2298615 -1.2608503e-06 -1.2571958e-06 -1.2864672e-06 -1.238888e-06 -3.2298615 0 834622 -3.2298615 -3.2298615 -2.0371669e-07 -1.7389451e-07 -1.8228643e-07 -2.5496914e-07 -3.2298615 0 Loop time of 4.14078 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 = -3.22986140416 -3.22986147826 -3.22986147826 Force two-norm initial, final = 0.0006546 5.80202e-10 Force max component initial, final = 0.000581352 3.67253e-10 Final line search alpha, max atom move = 0.5 1.83626e-10 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6529 | 3.6529 | 3.6529 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 2.43 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.02 Other | | 0.3862 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24957 ave 24957 max 24957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24957 Ave neighs/atom = 215.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834622 -3.2302514 -3.2302514 -1.2698428 0.91323032 -1.2688225 -3.4539363 -3.2302514 0 834700 -3.2302569 -3.2302569 0.094395974 0.032479401 0.037547112 0.21316141 -3.2302569 0 834800 -3.2302569 -3.2302569 3.2666663e-05 0.00074784945 0.00059377745 -0.0012436269 -3.2302569 0 834877 -3.2302569 -3.2302569 5.1424339e-05 9.4024239e-05 7.4110747e-05 -1.3861967e-05 -3.2302569 0 Loop time of 2.80808 on 1 procs for 255 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23025143666 -3.23025691722 -3.23025691722 Force two-norm initial, final = 0.0056257 1.77495e-07 Force max component initial, final = 0.00497493 1.35417e-07 Final line search alpha, max atom move = 1 1.35417e-07 Iterations, force evaluations = 255 509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4587 | 2.4587 | 2.4587 | 0.0 | 87.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11066 | 0.11066 | 0.11066 | 0.0 | 3.94 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.02 Other | | 0.238 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834877 -3.2309663 -3.2309663 -2.296908 1.7385213 -2.3815702 -6.247675 -3.2309663 0 834900 -3.230983 -3.230983 -0.066064004 -0.16501462 -0.021638503 -0.01153889 -3.230983 0 835000 -3.2309846 -3.2309846 0.001195802 0.00067479311 -0.00091429427 0.0038269072 -3.2309846 0 835100 -3.2309846 -3.2309846 0.0001300816 0.00013677651 4.4784628e-05 0.00020868366 -3.2309846 0 835200 -3.2309846 -3.2309846 7.4211476e-06 1.448232e-05 8.9976379e-06 -1.2165154e-06 -3.2309846 0 835233 -3.2309846 -3.2309846 -1.7735828e-09 -6.3221012e-08 2.6412433e-08 3.1487831e-08 -3.2309846 0 Loop time of 3.92389 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 = -3.2309662926 -3.23098458031 -3.23098458031 Force two-norm initial, final = 0.0102496 1.51254e-09 Force max component initial, final = 0.0089983 3.65823e-10 Final line search alpha, max atom move = 0.5 1.82912e-10 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4914 | 3.4914 | 3.4914 | 0.0 | 88.98 Neigh | 0.017931 | 0.017931 | 0.017931 | 0.0 | 0.46 Comm | 0.06701 | 0.06701 | 0.06701 | 0.0 | 1.71 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.017155 | 0.017155 | 0.017155 | 0.0 | 0.44 Other | | 0.3302 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835233 -3.231972 -3.231972 -3.1690373 2.5987981 -3.482239 -8.6236711 -3.231972 0 835300 -3.2320057 -3.2320057 -0.31698143 -0.38101159 -0.75028206 0.18034935 -3.2320057 0 835400 -3.2320073 -3.2320073 -0.15959754 -0.22493091 -0.087810983 -0.16605073 -3.2320073 0 835500 -3.2320075 -3.2320075 -0.037488131 -0.063548998 -0.045443633 -0.0034717624 -3.2320075 0 835600 -3.2320075 -3.2320075 0.0048729231 0.027942637 0.0049573717 -0.018281239 -3.2320075 0 835700 -3.2320075 -3.2320075 0.020497981 0.00053755243 0.021722988 0.039233401 -3.2320075 0 835800 -3.2320075 -3.2320075 -0.0018015888 0.0034678007 -0.00046145448 -0.0084111126 -3.2320075 0 835900 -3.2320075 -3.2320075 -0.00012062089 -0.00018540906 -6.3200777e-05 -0.00011325284 -3.2320075 0 836000 -3.2320075 -3.2320075 7.2465451e-05 7.0746993e-05 4.9239102e-05 9.7410257e-05 -3.2320075 0 836100 -3.2320075 -3.2320075 6.2041995e-06 5.3136996e-06 6.9497191e-06 6.3491797e-06 -3.2320075 0 836200 -3.2320075 -3.2320075 1.5557325e-07 1.7551444e-07 1.3826864e-07 1.5293667e-07 -3.2320075 0 836300 -3.2320075 -3.2320075 5.8675763e-10 1.3399597e-09 3.1355946e-10 1.0675378e-10 -3.2320075 0 836313 -3.2320075 -3.2320075 -4.2570407e-09 -9.9292074e-10 -3.0846315e-09 -8.6935698e-09 -3.2320075 0 Loop time of 11.9401 on 1 procs for 1080 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2319720424 -3.23200747836 -3.23200747836 Force two-norm initial, final = 0.0143186 1.35541e-11 Force max component initial, final = 0.0124187 1.25198e-11 Final line search alpha, max atom move = 1 1.25198e-11 Iterations, force evaluations = 1080 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 91.26 Neigh | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 0.01 Comm | 0.21921 | 0.21921 | 0.21921 | 0.0 | 1.84 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.0026963 | 0.0026963 | 0.0026963 | 0.0 | 0.02 Other | | 0.82 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836313 -3.2332018 -3.2332018 -3.7892478 3.5122397 -4.5611306 -10.318853 -3.2332018 0 836400 -3.233251 -3.233251 0.61890821 0.68146807 0.31448491 0.86077165 -3.233251 0 836500 -3.2332531 -3.2332531 0.056438963 -0.14868403 0.35311605 -0.035115128 -3.2332531 0 836600 -3.2332532 -3.2332532 -0.016268674 0.035295854 -0.076023245 -0.0080786316 -3.2332532 0 836700 -3.2332533 -3.2332533 -0.0055986115 0.018239375 0.00064851962 -0.03568373 -3.2332533 0 836800 -3.2332533 -3.2332533 0.0043892915 -0.0016398581 7.3175373e-05 0.014734557 -3.2332533 0 836900 -3.2332533 -3.2332533 -0.0027018095 -0.0027690949 -0.0019960142 -0.0033403193 -3.2332533 0 837000 -3.2332533 -3.2332533 0.0080806786 0.010265094 0.0099629847 0.0040139565 -3.2332533 0 837100 -3.2332533 -3.2332533 0.00088672216 -7.4687365e-05 -0.00025061591 0.0029854697 -3.2332533 0 837200 -3.2332533 -3.2332533 2.7960983e-07 -2.338937e-06 -3.7097421e-06 6.8875086e-06 -3.2332533 0 837232 -3.2332533 -3.2332533 6.567949e-07 -2.0270559e-06 -5.2037202e-06 9.2011608e-06 -3.2332533 0 Loop time of 10.1088 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23320176293 -3.23325326837 -3.23325326837 Force two-norm initial, final = 0.0175015 1.56062e-08 Force max component initial, final = 0.0148573 1.32487e-08 Final line search alpha, max atom move = 1 1.32487e-08 Iterations, force evaluations = 919 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0853 | 9.0853 | 9.0853 | 0.0 | 89.88 Neigh | 0.022521 | 0.022521 | 0.022521 | 0.0 | 0.22 Comm | 0.24267 | 0.24267 | 0.24267 | 0.0 | 2.40 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0021982 | 0.0021982 | 0.0021982 | 0.0 | 0.02 Other | | 0.7557 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 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 : 837232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837232 -3.2345347 -3.2345347 -4.0007057 4.4958518 -5.5720139 -10.925955 -3.2345347 0 837300 -3.234589 -3.234589 0.33301496 0.83220967 -0.23592008 0.40275529 -3.234589 0 837400 -3.2345926 -3.2345926 0.045333328 0.13470102 -0.30827681 0.30957577 -3.2345926 0 837500 -3.2345932 -3.2345932 -0.04742556 -0.094654549 -0.12932571 0.08170358 -3.2345932 0 837600 -3.2345933 -3.2345933 -0.11697305 -0.14563315 -0.11996408 -0.085321914 -3.2345933 0 837700 -3.2345934 -3.2345934 -0.019119685 -0.015421192 -0.019797392 -0.02214047 -3.2345934 0 837800 -3.2345934 -3.2345934 -2.5459299e-05 -2.2102733e-05 -1.8638605e-05 -3.5636558e-05 -3.2345934 0 837900 -3.2345934 -3.2345934 -3.836671e-06 -4.0021503e-06 -4.3835919e-06 -3.1242707e-06 -3.2345934 0 837909 -3.2345934 -3.2345934 3.3255576e-06 1.920658e-06 2.8816565e-06 5.1743584e-06 -3.2345934 0 Loop time of 7.4061 on 1 procs for 677 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23453472905 -3.23459336044 -3.23459336044 Force two-norm initial, final = 0.0193071 9.01024e-09 Force max component initial, final = 0.0157281 7.44904e-09 Final line search alpha, max atom move = 1 7.44904e-09 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7959 | 6.7959 | 6.7959 | 0.0 | 91.76 Neigh | 0.02246 | 0.02246 | 0.02246 | 0.0 | 0.30 Comm | 0.18514 | 0.18514 | 0.18514 | 0.0 | 2.50 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0015213 | 0.0015213 | 0.0015213 | 0.0 | 0.02 Other | | 0.4008 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 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 : 837909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837909 -3.2357722 -3.2357722 -3.6091792 5.5088848 -6.4247028 -9.9117195 -3.2357722 0 838000 -3.2358205 -3.2358205 -0.35069549 -0.059073853 -0.29733852 -0.69567409 -3.2358205 0 838100 -3.2358214 -3.2358214 0.016002503 0.15600089 0.070856562 -0.17884995 -3.2358214 0 838200 -3.2358214 -3.2358214 0.028487039 0.028828161 0.043505499 0.013127456 -3.2358214 0 838300 -3.2358214 -3.2358214 0.0081241623 -0.0097835255 0.016550541 0.017605472 -3.2358214 0 838400 -3.2358214 -3.2358214 0.0013904178 0.0009464939 0.00045976078 0.0027649987 -3.2358214 0 838500 -3.2358214 -3.2358214 3.4257841e-05 0.00010983208 -2.911889e-05 2.2060329e-05 -3.2358214 0 838600 -3.2358214 -3.2358214 1.3942858e-06 2.1223155e-06 2.0612945e-06 -7.5255282e-10 -3.2358214 0 838696 -3.2358214 -3.2358214 -8.7619851e-10 5.3397812e-09 5.1708355e-09 -1.3139212e-08 -3.2358214 0 Loop time of 8.5731 on 1 procs for 787 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23577218874 -3.23582141995 -3.23582141995 Force two-norm initial, final = 0.01918 3.87693e-11 Force max component initial, final = 0.0142651 1.89113e-11 Final line search alpha, max atom move = 1 1.89113e-11 Iterations, force evaluations = 787 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7432 | 7.7432 | 7.7432 | 0.0 | 90.32 Neigh | 0.020926 | 0.020926 | 0.020926 | 0.0 | 0.24 Comm | 0.21893 | 0.21893 | 0.21893 | 0.0 | 2.55 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0017447 | 0.0017447 | 0.0017447 | 0.0 | 0.02 Other | | 0.588 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 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 : 838696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838696 -3.236627 -3.236627 -2.4256268 6.4073418 -6.9839828 -6.7002393 -3.236627 0 838700 -3.2366424 -3.2366424 -1.6458715 4.2177531 -3.4082719 -5.7470959 -3.2366424 0 838800 -3.2366507 -3.2366507 0.10874921 0.0022169152 0.11734777 0.20668293 -3.2366507 0 838900 -3.2366509 -3.2366509 0.018268777 0.042578966 0.00020183548 0.012025528 -3.2366509 0 839000 -3.2366509 -3.2366509 0.0098244711 0.0096097792 0.019156242 0.00070739239 -3.2366509 0 839100 -3.2366509 -3.2366509 -0.010671472 -0.010235589 -0.010242756 -0.011536072 -3.2366509 0 839200 -3.2366509 -3.2366509 0.0080970366 0.0054238942 0.0053703415 0.013496874 -3.2366509 0 839300 -3.2366509 -3.2366509 -0.00026920077 -4.6329868e-05 -5.8611185e-05 -0.00070266127 -3.2366509 0 839400 -3.2366509 -3.2366509 -6.2221109e-06 6.5052052e-06 2.5088353e-05 -5.0259891e-05 -3.2366509 0 839405 -3.2366509 -3.2366509 -1.4106273e-07 -3.6849903e-06 2.7138088e-06 5.4799333e-07 -3.2366509 0 Loop time of 7.75404 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 = -3.23662697639 -3.23665094069 -3.23665094069 Force two-norm initial, final = 0.0169225 8.29779e-08 Force max component initial, final = 0.0100495 1.47324e-08 Final line search alpha, max atom move = 0.5 7.36618e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0057 | 7.0057 | 7.0057 | 0.0 | 90.35 Neigh | 0.003098 | 0.003098 | 0.003098 | 0.0 | 0.04 Comm | 0.11737 | 0.11737 | 0.11737 | 0.0 | 1.51 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.034189 | 0.034189 | 0.034189 | 0.0 | 0.44 Other | | 0.5933 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839405 -3.2367574 -3.2367574 -0.30249788 7.0423639 -7.0633989 -0.88645873 -3.2367574 0 839500 -3.2367605 -3.2367605 0.033684386 0.023563922 0.021446824 0.056042412 -3.2367605 0 839600 -3.2367605 -3.2367605 -0.0032653342 -0.0038220106 -0.0032280343 -0.0027459578 -3.2367605 0 839700 -3.2367605 -3.2367605 3.8374469e-06 8.5709363e-06 1.3513449e-05 -1.0572045e-05 -3.2367605 0 839760 -3.2367605 -3.2367605 1.1142098e-09 4.6103529e-09 -2.9788424e-09 1.711119e-09 -3.2367605 0 Loop time of 3.86599 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 = -3.23675740508 -3.23676050534 -3.23676050534 Force two-norm initial, final = 0.0144118 8.30007e-10 Force max component initial, final = 0.0101626 1.72595e-10 Final line search alpha, max atom move = 0.5 8.62977e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5998 | 3.5998 | 3.5998 | 0.0 | 93.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066501 | 0.066501 | 0.066501 | 0.0 | 1.72 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.00 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.02 Other | | 0.1988 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839760 -3.2358798 -3.2358798 2.6198244 7.1234115 -6.5324425 7.268504 -3.2358798 0 839800 -3.2359048 -3.2359048 -0.13437452 0.60869999 -0.3913927 -0.62043085 -3.2359048 0 839900 -3.2359059 -3.2359059 -0.03278639 -0.030279644 -0.0088197864 -0.05925974 -3.2359059 0 840000 -3.235906 -3.235906 -0.040381109 -0.029455574 -0.00031863675 -0.091369116 -3.235906 0 840100 -3.235906 -3.235906 -0.0026951154 0.0048288058 -0.00097633095 -0.011937821 -3.235906 0 840200 -3.235906 -3.235906 0.0012181129 0.0015523492 0.0013901565 0.00071183306 -3.235906 0 840300 -3.235906 -3.235906 -1.4985748e-05 -2.8105563e-05 -2.0839049e-05 3.9873668e-06 -3.235906 0 840393 -3.235906 -3.235906 7.5872376e-08 4.0015779e-08 6.2610785e-07 -4.385065e-07 -3.235906 0 Loop time of 6.85143 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2358798235 -3.23590599135 -3.23590599135 Force two-norm initial, final = 0.0176508 1.62465e-09 Force max component initial, final = 0.0104575 9.01157e-10 Final line search alpha, max atom move = 1 9.01157e-10 Iterations, force evaluations = 633 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2554 | 6.2554 | 6.2554 | 0.0 | 91.30 Neigh | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 0.02 Comm | 0.16586 | 0.16586 | 0.16586 | 0.0 | 2.42 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0014305 | 0.0014305 | 0.0014305 | 0.0 | 0.02 Other | | 0.4269 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840393 -3.2339303 -3.2339303 5.8293526 6.4725506 -5.4610263 16.476533 -3.2339303 0 840400 -3.2340133 -3.2340133 -1.1706296 -1.2211283 -1.4806511 -0.81010949 -3.2340133 0 840500 -3.2340462 -3.2340462 -0.12952289 -0.47009088 -0.49942544 0.58094764 -3.2340462 0 840600 -3.234049 -3.234049 0.1015545 0.13093328 -0.20988332 0.38361353 -3.234049 0 840700 -3.2340493 -3.2340493 -0.051056015 0.0031667932 -0.14265843 -0.013676413 -3.2340493 0 840800 -3.2340495 -3.2340495 -0.0074249056 0.0068567537 -0.026213248 -0.002918223 -3.2340495 0 840900 -3.2340495 -3.2340495 0.0012387752 0.0061526391 -0.013390873 0.01095456 -3.2340495 0 841000 -3.2340495 -3.2340495 0.0013311394 0.0012959901 -0.0010741847 0.0037716128 -3.2340495 0 841100 -3.2340495 -3.2340495 0.0019883868 0.00066525247 0.0037725825 0.0015273254 -3.2340495 0 841165 -3.2340495 -3.2340495 -2.9768681e-05 8.9715069e-05 -0.00021503147 3.6010355e-05 -3.2340495 0 Loop time of 8.37428 on 1 procs for 772 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 = -3.23393028556 -3.23404945719 -3.23404945719 Force two-norm initial, final = 0.0274887 5.00691e-07 Force max component initial, final = 0.0237085 3.09564e-07 Final line search alpha, max atom move = 0.5 1.54782e-07 Iterations, force evaluations = 772 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5229 | 7.5229 | 7.5229 | 0.0 | 89.83 Neigh | 0.0030682 | 0.0030682 | 0.0030682 | 0.0 | 0.04 Comm | 0.21832 | 0.21832 | 0.21832 | 0.0 | 2.61 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.00 Modify | 0.018133 | 0.018133 | 0.018133 | 0.0 | 0.22 Other | | 0.6115 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841165 -3.2311388 -3.2311388 8.6445114 5.1756454 -4.0734894 24.831378 -3.2311388 0 841200 -3.2313789 -3.2313789 -0.049039369 0.14013923 -0.76804779 0.48079045 -3.2313789 0 841300 -3.2313914 -3.2313914 -0.46573544 -0.25565787 -0.31157363 -0.82997481 -3.2313914 0 841400 -3.2313932 -3.2313932 -0.16416868 0.033328455 0.098954804 -0.62478931 -3.2313932 0 841500 -3.2313942 -3.2313942 -0.19246745 -0.37056593 -0.16845479 -0.038381629 -3.2313942 0 841600 -3.2313948 -3.2313948 -0.013231585 -0.028292436 -0.0041804965 -0.0072218215 -3.2313948 0 841700 -3.2313948 -3.2313948 3.8091012e-05 0.00072010453 -0.0010465446 0.00044071316 -3.2313948 0 841800 -3.2313948 -3.2313948 0.00035314395 0.0002135165 0.00048212968 0.00036378567 -3.2313948 0 841871 -3.2313948 -3.2313948 -3.9470681e-09 -8.3104013e-07 9.3022326e-07 -1.1102434e-07 -3.2313948 0 Loop time of 7.77081 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2311387811 -3.23139482327 -3.23139482327 Force two-norm initial, final = 0.0383077 1.45443e-08 Force max component initial, final = 0.0357405 3.30027e-09 Final line search alpha, max atom move = 0.5 1.65014e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0428 | 7.0428 | 7.0428 | 0.0 | 90.63 Neigh | 0.055131 | 0.055131 | 0.055131 | 0.0 | 0.71 Comm | 0.23712 | 0.23712 | 0.23712 | 0.0 | 3.05 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 0.02 Other | | 0.4337 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 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 : 841871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841871 -3.2279135 -3.2279135 10.490043 3.5460176 -2.7105569 30.634668 -3.2279135 0 841900 -3.2282671 -3.2282671 -0.07063963 -0.058518408 -0.060290485 -0.093109997 -3.2282671 0 842000 -3.2282878 -3.2282878 0.0001957982 -0.051042887 0.018179735 0.033450547 -3.2282878 0 842100 -3.228288 -3.228288 0.10195561 0.041207651 0.096422617 0.16823658 -3.228288 0 842200 -3.228288 -3.228288 0.032563864 0.080144948 0.028225099 -0.010678454 -3.228288 0 842300 -3.228288 -3.228288 0.0034038411 0.0032732834 0.0024685425 0.0044696974 -3.228288 0 842400 -3.228288 -3.228288 -2.5707939e-05 -7.3533628e-05 -0.00010134496 9.7754776e-05 -3.228288 0 842500 -3.228288 -3.228288 -3.8020122e-06 -4.7457465e-06 -3.2124423e-06 -3.4478477e-06 -3.228288 0 842582 -3.228288 -3.228288 -9.7934046e-10 1.9060538e-07 -3.3745236e-08 -1.5979816e-07 -3.228288 0 Loop time of 7.75722 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 = -3.22791348395 -3.22828802703 -3.22828802703 Force two-norm initial, final = 0.0462111 4.56295e-10 Force max component initial, final = 0.0441122 2.74636e-10 Final line search alpha, max atom move = 0.5 1.37318e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8992 | 6.8992 | 6.8992 | 0.0 | 88.94 Neigh | 0.04024 | 0.04024 | 0.04024 | 0.0 | 0.52 Comm | 0.24855 | 0.24855 | 0.24855 | 0.0 | 3.20 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0017359 | 0.0017359 | 0.0017359 | 0.0 | 0.02 Other | | 0.5672 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 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 : 842582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842582 -3.2246397 -3.2246397 11.221371 1.9668711 -1.605465 33.302706 -3.2246397 0 842600 -3.2250255 -3.2250255 -3.0162067 -1.994027 -4.0617981 -2.992795 -3.2250255 0 842700 -3.2250703 -3.2250703 0.031351866 0.48437707 -0.18935083 -0.20097065 -3.2250703 0 842800 -3.225071 -3.225071 -0.019727404 -0.047325497 0.023435402 -0.035292118 -3.225071 0 842900 -3.2250711 -3.2250711 -0.12044534 -0.081695092 -0.15018642 -0.12945451 -3.2250711 0 843000 -3.2250711 -3.2250711 -0.0037930715 -0.010938834 -0.0055182428 0.0050778619 -3.2250711 0 843100 -3.2250711 -3.2250711 -0.0054090681 -0.00024275329 -0.015098128 -0.00088632303 -3.2250711 0 843200 -3.2250711 -3.2250711 -0.0037723857 -0.003056042 -0.0034077077 -0.0048534074 -3.2250711 0 843300 -3.2250711 -3.2250711 -0.00082869987 -0.0071798269 0.003417317 0.0012764103 -3.2250711 0 843400 -3.2250711 -3.2250711 -0.0019802868 -0.0013468112 -0.001307762 -0.0032862872 -3.2250711 0 843411 -3.2250711 -3.2250711 7.0797958e-05 0.000277588 -0.00012076587 5.5571745e-05 -3.2250711 0 Loop time of 9.08039 on 1 procs for 829 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 = -3.22463972907 -3.22507111071 -3.22507111071 Force two-norm initial, final = 0.0498489 5.90517e-07 Force max component initial, final = 0.0479803 4.00227e-07 Final line search alpha, max atom move = 1 4.00227e-07 Iterations, force evaluations = 829 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.015 | 8.015 | 8.015 | 0.0 | 88.27 Neigh | 0.040237 | 0.040237 | 0.040237 | 0.0 | 0.44 Comm | 0.25861 | 0.25861 | 0.25861 | 0.0 | 2.85 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.034628 | 0.034628 | 0.034628 | 0.0 | 0.38 Other | | 0.7315 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 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 : 843411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843411 -3.2215706 -3.2215706 11.046027 0.70792749 -0.82285657 33.25301 -3.2215706 0 843500 -3.2219874 -3.2219874 0.35594089 -0.83302073 -0.91032307 2.8111665 -3.2219874 0 843600 -3.2219942 -3.2219942 -0.028211171 -0.48396828 -0.11031982 0.50965458 -3.2219942 0 843700 -3.2219951 -3.2219951 -0.022434289 -0.064794307 -0.07436023 0.071851671 -3.2219951 0 843800 -3.2219953 -3.2219953 0.004050296 0.0052703094 0.015222126 -0.0083415475 -3.2219953 0 843900 -3.2219953 -3.2219953 0.0043371529 0.0065305089 0.0081363309 -0.0016553811 -3.2219953 0 844000 -3.2219953 -3.2219953 -0.0014244219 -0.0028746883 -0.0030281844 0.001629607 -3.2219953 0 844100 -3.2219953 -3.2219953 8.124586e-05 0.00032617254 0.00026996045 -0.00035239541 -3.2219953 0 844125 -3.2219953 -3.2219953 -9.9720153e-06 1.5577365e-05 -3.7848154e-05 -7.6452578e-06 -3.2219953 0 Loop time of 7.74278 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 = -3.22157058378 -3.22199527189 -3.22199527189 Force two-norm initial, final = 0.0496335 1.09769e-07 Force max component initial, final = 0.0479383 5.45948e-08 Final line search alpha, max atom move = 0.5 2.72974e-08 Iterations, force evaluations = 714 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.083 | 7.083 | 7.083 | 0.0 | 91.48 Neigh | 0.038709 | 0.038709 | 0.038709 | 0.0 | 0.50 Comm | 0.17092 | 0.17092 | 0.17092 | 0.0 | 2.21 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0016873 | 0.0016873 | 0.0016873 | 0.0 | 0.02 Other | | 0.4482 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844125 -3.2188308 -3.2188308 10.27076 -0.16480653 -0.32527271 31.302359 -3.2188308 0 844200 -3.2191992 -3.2191992 -0.94606418 -1.1279003 -1.5851201 -0.12517207 -3.2191992 0 844300 -3.2192064 -3.2192064 -0.17483127 -0.29391862 -0.18356014 -0.047015049 -3.2192064 0 844400 -3.2192065 -3.2192065 -0.052456006 -0.029180709 -0.081222511 -0.046964797 -3.2192065 0 844500 -3.2192065 -3.2192065 -0.0064779716 -0.003593484 -0.0089903322 -0.0068500986 -3.2192065 0 844600 -3.2192065 -3.2192065 0.00076211679 -0.00013667956 0.0015958829 0.000827147 -3.2192065 0 844700 -3.2192065 -3.2192065 -1.2622142e-05 -7.9271368e-06 -6.8103717e-06 -2.3128918e-05 -3.2192065 0 844777 -3.2192065 -3.2192065 8.2632113e-07 1.1921695e-06 5.3752212e-07 7.4927172e-07 -3.2192065 0 Loop time of 7.06726 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2188307665 -3.21920653924 -3.21920653924 Force two-norm initial, final = 0.0466764 2.55859e-09 Force max component initial, final = 0.0451555 1.72105e-09 Final line search alpha, max atom move = 1 1.72105e-09 Iterations, force evaluations = 652 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4055 | 6.4055 | 6.4055 | 0.0 | 90.64 Neigh | 0.053378 | 0.053378 | 0.053378 | 0.0 | 0.76 Comm | 0.14714 | 0.14714 | 0.14714 | 0.0 | 2.08 Output | 0.016524 | 0.016524 | 0.016524 | 0.0 | 0.23 Modify | 0.017835 | 0.017835 | 0.017835 | 0.0 | 0.25 Other | | 0.4269 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 844777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844777 -3.2164616 -3.2164616 9.181235 -0.68567018 -0.03766284 28.267038 -3.2164616 0 844800 -3.2167364 -3.2167364 -0.48342751 0.015606746 0.64967931 -2.1155686 -3.2167364 0 844900 -3.2167697 -3.2167697 -0.17047041 0.015026692 -0.58000346 0.053565523 -3.2167697 0 845000 -3.2167699 -3.2167699 0.013629026 0.018671945 -0.00074426653 0.022959401 -3.2167699 0 845100 -3.2167699 -3.2167699 9.671033e-05 0.0053526686 -0.00050603331 -0.0045565043 -3.2167699 0 845143 -3.2167699 -3.2167699 7.5552524e-06 3.2229885e-06 1.436598e-05 5.0767892e-06 -3.2167699 0 Loop time of 3.99115 on 1 procs for 366 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 = -3.21646164185 -3.21676987788 -3.21676987788 Force two-norm initial, final = 0.0421388 2.41523e-07 Force max component initial, final = 0.040803 5.59229e-08 Final line search alpha, max atom move = 0.5 2.79614e-08 Iterations, force evaluations = 366 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6002 | 3.6002 | 3.6002 | 0.0 | 90.21 Neigh | 0.019369 | 0.019369 | 0.019369 | 0.0 | 0.49 Comm | 0.12063 | 0.12063 | 0.12063 | 0.0 | 3.02 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.017142 | 0.017142 | 0.017142 | 0.0 | 0.43 Other | | 0.2336 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845143 -3.2169534 -3.2169534 -0.63140968 -0.14656399 0.21083367 -1.9584987 -3.2169534 0 845200 -3.2169551 -3.2169551 0.031193377 0.054131812 -0.048132269 0.087580589 -3.2169551 0 845300 -3.2169551 -3.2169551 -0.0044902954 0.0019057598 -0.0067998442 -0.0085768018 -3.2169551 0 845400 -3.2169551 -3.2169551 0.00038488503 -0.0060017394 -2.2070778e-05 0.0071784653 -3.2169551 0 845500 -3.2169551 -3.2169551 0.00038390495 0.0010446261 -0.0003577364 0.00046482512 -3.2169551 0 845513 -3.2169551 -3.2169551 2.3450226e-08 -3.7059868e-05 -2.2144492e-05 5.9274711e-05 -3.2169551 0 Loop time of 3.99711 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 = -3.2169533844 -3.21695509575 -3.21695509575 Force two-norm initial, final = 0.0029414 2.67738e-07 Force max component initial, final = 0.00282877 8.56137e-08 Final line search alpha, max atom move = 0.5 4.28068e-08 Iterations, force evaluations = 370 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6622 | 3.6622 | 3.6622 | 0.0 | 91.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10001 | 0.10001 | 0.10001 | 0.0 | 2.50 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.017153 | 0.017153 | 0.017153 | 0.0 | 0.43 Other | | 0.2176 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845513 -3.2146436 -3.2146436 7.9501345 -0.95569132 0.15956569 24.646529 -3.2146436 0 845600 -3.2148795 -3.2148795 -0.050836722 -0.0030854804 0.1470149 -0.29643959 -3.2148795 0 845700 -3.2148806 -3.2148806 0.043936351 0.04620833 0.067355519 0.018245205 -3.2148806 0 845800 -3.2148807 -3.2148807 0.066192066 0.0047084247 0.041580298 0.15228748 -3.2148807 0 845900 -3.2148807 -3.2148807 0.0031145357 0.0032800285 0.0031659891 0.0028975894 -3.2148807 0 846000 -3.2148807 -3.2148807 0.00025463083 0.00042070672 0.00011702658 0.0002261592 -3.2148807 0 846100 -3.2148807 -3.2148807 -3.846197e-07 -3.9474688e-07 3.6215372e-07 -1.1212659e-06 -3.2148807 0 846200 -3.2148807 -3.2148807 2.2848654e-08 2.7144708e-07 7.17883e-08 -2.7468942e-07 -3.2148807 0 846226 -3.2148807 -3.2148807 1.1889614e-08 2.7141992e-08 -1.5778224e-08 2.4305075e-08 -3.2148807 0 Loop time of 7.72677 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21464359805 -3.21488068311 -3.21488068311 Force two-norm initial, final = 0.0367458 6.23229e-11 Force max component initial, final = 0.0355966 3.92245e-11 Final line search alpha, max atom move = 0.5 1.96123e-11 Iterations, force evaluations = 713 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0983 | 7.0983 | 7.0983 | 0.0 | 91.87 Neigh | 0.037187 | 0.037187 | 0.037187 | 0.0 | 0.48 Comm | 0.18662 | 0.18662 | 0.18662 | 0.0 | 2.42 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.0017076 | 0.0017076 | 0.0017076 | 0.0 | 0.02 Other | | 0.4027 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 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 : 846226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846226 -3.2129828 -3.2129828 6.7007168 -1.0326616 0.20332213 20.93149 -3.2129828 0 846300 -3.2131549 -3.2131549 -0.23657509 -0.0017972984 0.6611552 -1.3690832 -3.2131549 0 846400 -3.2131564 -3.2131564 -0.06542781 -0.19331375 0.018033522 -0.021003207 -3.2131564 0 846500 -3.2131565 -3.2131565 0.041882967 0.065197299 0.019064361 0.04138724 -3.2131565 0 846600 -3.2131565 -3.2131565 0.0059217718 0.0067571069 -7.1783158e-05 0.011079992 -3.2131565 0 846700 -3.2131565 -3.2131565 -0.0056752563 -0.0059428312 -0.0041204297 -0.0069625081 -3.2131565 0 846800 -3.2131565 -3.2131565 0.0029949893 0.0018580311 0.0044126132 0.0027143236 -3.2131565 0 846898 -3.2131565 -3.2131565 0.00085327283 0.0013173878 0.0011565623 8.5868362e-05 -3.2131565 0 Loop time of 7.358 on 1 procs for 672 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 = -3.21298278052 -3.21315646556 -3.21315646556 Force two-norm initial, final = 0.0312135 2.64209e-06 Force max component initial, final = 0.0302476 1.90472e-06 Final line search alpha, max atom move = 1 1.90472e-06 Iterations, force evaluations = 672 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7698 | 6.7698 | 6.7698 | 0.0 | 92.01 Neigh | 0.055003 | 0.055003 | 0.055003 | 0.0 | 0.75 Comm | 0.083905 | 0.083905 | 0.083905 | 0.0 | 1.14 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.017978 | 0.017978 | 0.017978 | 0.0 | 0.24 Other | | 0.4311 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846898 -3.2116395 -3.2116395 5.4961191 -0.97285981 0.21096817 17.250249 -3.2116395 0 846900 -3.2116463 -3.2116463 0.4423713 1.8501589 1.7448323 -2.2678773 -3.2116463 0 847000 -3.2117587 -3.2117587 0.03151457 -0.88561136 0.42904624 0.55110884 -3.2117587 0 847100 -3.2117594 -3.2117594 -0.16458822 -0.13964133 -0.330142 -0.02398133 -3.2117594 0 847200 -3.2117595 -3.2117595 0.037740181 0.095925103 0.026662834 -0.0093673939 -3.2117595 0 847300 -3.2117595 -3.2117595 0.00097771093 0.0084587757 -0.0017584905 -0.0037671524 -3.2117595 0 847400 -3.2117595 -3.2117595 -8.769862e-06 4.2521717e-05 -2.9199416e-05 -3.9631887e-05 -3.2117595 0 847500 -3.2117595 -3.2117595 -9.1267383e-07 2.9925412e-06 -2.150602e-06 -3.5799606e-06 -3.2117595 0 847600 -3.2117595 -3.2117595 1.552404e-07 1.4106959e-07 1.6890853e-07 1.5574309e-07 -3.2117595 0 847602 -3.2117595 -3.2117595 -1.7626966e-07 -1.212235e-07 -1.2847117e-07 -2.791143e-07 -3.2117595 0 Loop time of 7.75441 on 1 procs for 704 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 = -3.21163947563 -3.21175951323 -3.21175951323 Force two-norm initial, final = 0.0257284 6.31689e-10 Force max component initial, final = 0.0249399 4.03543e-10 Final line search alpha, max atom move = 0.5 2.01772e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0579 | 7.0579 | 7.0579 | 0.0 | 91.02 Neigh | 0.057711 | 0.057711 | 0.057711 | 0.0 | 0.74 Comm | 0.20006 | 0.20006 | 0.20006 | 0.0 | 2.58 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0017259 | 0.0017259 | 0.0017259 | 0.0 | 0.02 Other | | 0.4367 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847602 -3.2105868 -3.2105868 4.3589006 -0.82764199 0.19865699 13.705687 -3.2105868 0 847700 -3.2106626 -3.2106626 -0.012160429 0.49893954 -0.40549628 -0.12992455 -3.2106626 0 847800 -3.2106637 -3.2106637 0.034924619 -0.013778689 0.14714051 -0.028587959 -3.2106637 0 847900 -3.2106639 -3.2106639 -0.054274711 -0.15942819 -0.049734201 0.04633826 -3.2106639 0 848000 -3.210664 -3.210664 0.0046020798 0.0060406866 0.0076300651 0.00013548773 -3.210664 0 848100 -3.210664 -3.210664 -0.0046127976 -0.0053511632 -0.010639599 0.0021523687 -3.210664 0 848169 -3.210664 -3.210664 3.5058257e-05 8.9488497e-06 3.3787825e-05 6.2438096e-05 -3.210664 0 Loop time of 6.2302 on 1 procs for 567 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 = -3.21058684514 -3.21066400164 -3.21066400164 Force two-norm initial, final = 0.0204434 1.04721e-07 Force max component initial, final = 0.0198234 9.031e-08 Final line search alpha, max atom move = 1 9.031e-08 Iterations, force evaluations = 567 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7576 | 5.7576 | 5.7576 | 0.0 | 92.41 Neigh | 0.0047193 | 0.0047193 | 0.0047193 | 0.0 | 0.08 Comm | 0.062314 | 0.062314 | 0.062314 | 0.0 | 1.00 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.0014074 | 0.0014074 | 0.0014074 | 0.0 | 0.02 Other | | 0.404 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848169 -3.2098011 -3.2098011 3.2657106 -0.66183906 0.15112436 10.307846 -3.2098011 0 848200 -3.2098424 -3.2098424 0.36535084 0.82028168 -0.066491381 0.34226223 -3.2098424 0 848300 -3.2098456 -3.2098456 0.024593894 -0.065885481 -0.011535101 0.15120226 -3.2098456 0 848400 -3.2098456 -3.2098456 -0.029248919 -0.041008362 0.016941734 -0.063680129 -3.2098456 0 848500 -3.2098456 -3.2098456 0.0046504049 0.0056936669 0.0013390949 0.0069184528 -3.2098456 0 848600 -3.2098456 -3.2098456 -5.5099126e-06 -1.8759994e-05 -2.5121535e-05 2.7351792e-05 -3.2098456 0 848648 -3.2098456 -3.2098456 3.1511117e-05 4.6000075e-05 5.4843483e-05 -6.3102056e-06 -3.2098456 0 Loop time of 5.20517 on 1 procs for 479 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20980111689 -3.2098456418 -3.2098456418 Force two-norm initial, final = 0.0153774 1.0775e-07 Force max component initial, final = 0.0149139 7.93691e-08 Final line search alpha, max atom move = 1 7.93691e-08 Iterations, force evaluations = 479 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.84 | 4.84 | 4.84 | 0.0 | 92.98 Neigh | 0.019375 | 0.019375 | 0.019375 | 0.0 | 0.37 Comm | 0.10604 | 0.10604 | 0.10604 | 0.0 | 2.04 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.02 Other | | 0.2384 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848648 -3.2092628 -3.2092628 2.2308431 -0.4746776 0.10732936 7.0598775 -3.2092628 0 848700 -3.2092822 -3.2092822 -0.034605879 -0.077143495 -0.52148592 0.49481178 -3.2092822 0 848800 -3.2092839 -3.2092839 -0.055821031 0.18743862 -0.010247565 -0.34465415 -3.2092839 0 848900 -3.2092842 -3.2092842 -0.020888209 0.032666382 -0.064881194 -0.030449815 -3.2092842 0 849000 -3.2092842 -3.2092842 -0.003656101 0.0019224434 -0.012879824 -1.0922447e-05 -3.2092842 0 849100 -3.2092842 -3.2092842 0.0074968373 0.0047112049 0.0025548097 0.015224497 -3.2092842 0 849200 -3.2092842 -3.2092842 7.0949191e-05 0.00073545023 0.00031962287 -0.00084222553 -3.2092842 0 849232 -3.2092842 -3.2092842 0.00034937417 0.00037730872 0.00033193349 0.00033888029 -3.2092842 0 Loop time of 6.30562 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.209262776 -3.20928417271 -3.20928417271 Force two-norm initial, final = 0.0105351 1.06012e-06 Force max component initial, final = 0.0102173 5.46155e-07 Final line search alpha, max atom move = 1 5.46155e-07 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6806 | 5.6806 | 5.6806 | 0.0 | 90.09 Neigh | 0.019387 | 0.019387 | 0.019387 | 0.0 | 0.31 Comm | 0.14753 | 0.14753 | 0.14753 | 0.0 | 2.34 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.02 Other | | 0.4566 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849232 -3.2089584 -3.2089584 1.2585658 -0.2711463 0.06079928 3.9860444 -3.2089584 0 849300 -3.2089653 -3.2089653 0.12598744 0.47342545 -0.050319748 -0.045143385 -3.2089653 0 849400 -3.2089653 -3.2089653 0.011674925 0.017864195 0.0036967514 0.013463828 -3.2089653 0 849500 -3.2089653 -3.2089653 0.00011500074 0.00011729832 7.6314512e-05 0.0001513894 -3.2089653 0 849587 -3.2089653 -3.2089653 -1.3035267e-08 -3.4425821e-08 -1.8733103e-08 1.4053124e-08 -3.2089653 0 Loop time of 3.82968 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 = -3.20895837721 -3.20896534392 -3.20896534392 Force two-norm initial, final = 0.00594904 5.41868e-09 Force max component initial, final = 0.00576978 1.44183e-09 Final line search alpha, max atom move = 0.5 7.20914e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4778 | 3.4778 | 3.4778 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11541 | 0.11541 | 0.11541 | 0.0 | 3.01 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.02 Other | | 0.2356 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849587 -3.20888 -3.20888 0.33749991 -0.068188561 0.013800068 1.0668882 -3.20888 0 849600 -3.2088803 -3.2088803 0.062473406 0.45736299 -0.030881129 -0.23906164 -3.2088803 0 849700 -3.2088805 -3.2088805 -0.020838584 -0.017002489 -0.044616405 -0.00089685986 -3.2088805 0 849800 -3.2088805 -3.2088805 0.010177373 0.01343672 0.010740882 0.006354516 -3.2088805 0 849900 -3.2088805 -3.2088805 -0.0044784039 -0.0058118647 -0.0015521717 -0.0060711753 -3.2088805 0 850000 -3.2088805 -3.2088805 0.00099513454 0.0010444786 0.0010679055 0.00087301952 -3.2088805 0 850100 -3.2088805 -3.2088805 -0.00047135942 -0.00082341511 -0.00082626541 0.00023560226 -3.2088805 0 850107 -3.2088805 -3.2088805 -0.00027090996 -0.00032155475 -0.00032964991 -0.00016152522 -3.2088805 0 Loop time of 5.65139 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20888000799 -3.2088805073 -3.2088805073 Force two-norm initial, final = 0.00159067 7.74018e-07 Force max component initial, final = 0.00154448 4.77229e-07 Final line search alpha, max atom move = 1 4.77229e-07 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1482 | 5.1482 | 5.1482 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15626 | 0.15626 | 0.15626 | 0.0 | 2.77 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.02 Other | | 0.3455 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850107 -3.2090259 -3.2090259 -0.56593449 0.12558396 -0.033086311 -1.7903011 -3.2090259 0 850200 -3.2090274 -3.2090274 0.010812867 0.029844039 0.026424185 -0.023829622 -3.2090274 0 850300 -3.2090274 -3.2090274 0.0016282164 -0.0046782896 0.003720857 0.0058420818 -3.2090274 0 850400 -3.2090274 -3.2090274 -0.0016362242 2.6090416e-05 -0.0015586166 -0.0033761464 -3.2090274 0 850467 -3.2090274 -3.2090274 -1.7793958e-06 -7.5426401e-07 -1.8152533e-06 -2.76867e-06 -3.2090274 0 Loop time of 3.88966 on 1 procs for 360 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 = -3.20902591802 -3.20902737832 -3.20902737832 Force two-norm initial, final = 0.00267261 2.51672e-08 Force max component initial, final = 0.0025918 4.89928e-09 Final line search alpha, max atom move = 0.5 2.44964e-09 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5695 | 3.5695 | 3.5695 | 0.0 | 91.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083008 | 0.083008 | 0.083008 | 0.0 | 2.13 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.02 Other | | 0.2362 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 850467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850467 -3.2094 -3.2094 -1.4688509 0.29731102 -0.080015044 -4.6238487 -3.2094 0 850500 -3.2094092 -3.2094092 0.46435406 0.19799174 0.40347014 0.7916003 -3.2094092 0 850600 -3.2094098 -3.2094098 0.009487871 0.00032309796 0.010701491 0.017439024 -3.2094098 0 850700 -3.2094098 -3.2094098 0.0011890674 0.0013213431 0.0015254181 0.0007204409 -3.2094098 0 850800 -3.2094098 -3.2094098 0.0001222315 9.7593676e-05 -0.00016950619 0.00043860703 -3.2094098 0 850822 -3.2094098 -3.2094098 -8.5091289e-08 2.1933454e-05 -2.5851239e-05 3.662511e-06 -3.2094098 0 Loop time of 3.85251 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 = -3.20940002369 -3.20940980851 -3.20940980851 Force two-norm initial, final = 0.00689686 1.28094e-07 Force max component initial, final = 0.00669356 3.74184e-08 Final line search alpha, max atom move = 0.5 1.87092e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4515 | 3.4515 | 3.4515 | 0.0 | 89.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083004 | 0.083004 | 0.083004 | 0.0 | 2.15 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.02 Other | | 0.3171 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850822 -3.2100126 -3.2100126 -2.3578814 0.45895614 -0.12447748 -7.4081229 -3.2100126 0 850900 -3.2100376 -3.2100376 0.14735905 0.11904422 -0.066727709 0.38976066 -3.2100376 0 851000 -3.2100381 -3.2100381 -0.0012629336 0.013131587 0.012023244 -0.028943632 -3.2100381 0 851100 -3.2100381 -3.2100381 -0.01060405 -0.031014473 -0.0140388 0.013241122 -3.2100381 0 851200 -3.2100381 -3.2100381 -7.7969572e-06 -9.1099129e-05 0.00018476465 -0.00011705639 -3.2100381 0 851207 -3.2100381 -3.2100381 1.1154628e-05 2.3195294e-05 1.1027675e-05 -7.5908396e-07 -3.2100381 0 Loop time of 4.17256 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2100126087 -3.21003814956 -3.21003814956 Force two-norm initial, final = 0.0110488 3.03183e-07 Force max component initial, final = 0.0107228 6.3659e-08 Final line search alpha, max atom move = 0.5 3.18295e-08 Iterations, force evaluations = 385 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9024 | 3.9024 | 3.9024 | 0.0 | 93.52 Neigh | 0.0015688 | 0.0015688 | 0.0015688 | 0.0 | 0.04 Comm | 0.035718 | 0.035718 | 0.035718 | 0.0 | 0.86 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.02 Other | | 0.2319 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851207 -3.2108792 -3.2108792 -3.2495842 0.59777628 -0.1642127 -10.182316 -3.2108792 0 851300 -3.2109266 -3.2109266 -0.50423977 -1.0767476 -0.062391411 -0.37358035 -3.2109266 0 851400 -3.2109281 -3.2109281 -0.054016214 -0.2061991 0.10979474 -0.065644285 -3.2109281 0 851500 -3.2109282 -3.2109282 0.017461847 0.047250333 -0.019735348 0.024870556 -3.2109282 0 851600 -3.2109282 -3.2109282 -0.0025490136 -0.0043214209 0.0073434958 -0.010669116 -3.2109282 0 851700 -3.2109282 -3.2109282 -0.00045525708 -0.00034505721 -0.00067261602 -0.000348098 -3.2109282 0 851800 -3.2109282 -3.2109282 7.4183018e-07 -7.6321267e-06 1.7493914e-06 8.1082258e-06 -3.2109282 0 851900 -3.2109282 -3.2109282 5.9402135e-08 7.2839666e-08 4.5219943e-08 6.0146796e-08 -3.2109282 0 851913 -3.2109282 -3.2109282 4.0627743e-10 7.9044452e-11 1.1300862e-09 9.7016063e-12 -3.2109282 0 Loop time of 7.7712 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 = -3.21087916534 -3.2109282095 -3.2109282095 Force two-norm initial, final = 0.0151849 2.43349e-11 Force max component initial, final = 0.0147352 5.11452e-12 Final line search alpha, max atom move = 0.5 2.55726e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9761 | 6.9761 | 6.9761 | 0.0 | 89.77 Neigh | 0.0016038 | 0.0016038 | 0.0016038 | 0.0 | 0.02 Comm | 0.15092 | 0.15092 | 0.15092 | 0.0 | 1.94 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.022049 | 0.022049 | 0.022049 | 0.0 | 0.28 Other | | 0.6203 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851913 -3.2120205 -3.2120205 -4.1601522 0.69635223 -0.20223094 -12.974578 -3.2120205 0 852000 -3.2120996 -3.2120996 -0.2649481 0.39563313 -0.63490937 -0.55556806 -3.2120996 0 852100 -3.2121012 -3.2121012 -0.037136321 0.12860893 -0.010098187 -0.2299197 -3.2121012 0 852200 -3.2121013 -3.2121013 0.064943976 0.034551752 0.13562559 0.024654583 -3.2121013 0 852300 -3.2121013 -3.2121013 -0.016956095 -0.016686578 -0.014213082 -0.019968626 -3.2121013 0 852400 -3.2121013 -3.2121013 -0.0039020501 -0.0079956432 2.204113e-05 -0.0037325481 -3.2121013 0 852500 -3.2121013 -3.2121013 -0.00012385688 0.00063656899 -0.00091932332 -8.8816321e-05 -3.2121013 0 852525 -3.2121013 -3.2121013 -0.000155464 -0.00010560671 -0.00021058736 -0.00015019794 -3.2121013 0 Loop time of 6.70603 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21202049582 -3.21210132924 -3.21210132924 Force two-norm initial, final = 0.0193453 4.16709e-07 Force max component initial, final = 0.0187708 3.04567e-07 Final line search alpha, max atom move = 1 3.04567e-07 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0582 | 6.0582 | 6.0582 | 0.0 | 90.34 Neigh | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.02 Comm | 0.21025 | 0.21025 | 0.21025 | 0.0 | 3.14 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0014899 | 0.0014899 | 0.0014899 | 0.0 | 0.02 Other | | 0.4342 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852525 -3.2134612 -3.2134612 -5.0754645 0.76134016 -0.21603981 -15.771694 -3.2134612 0 852600 -3.2135812 -3.2135812 0.10178351 -0.17341697 -0.044344578 0.52311209 -3.2135812 0 852700 -3.2135823 -3.2135823 -0.1013901 -0.16619607 -0.042364166 -0.095610077 -3.2135823 0 852800 -3.2135823 -3.2135823 -0.011550119 -0.030698233 0.028730412 -0.032682537 -3.2135823 0 852900 -3.2135823 -3.2135823 -0.00088530132 0.00067338483 0.0053753861 -0.0087046749 -3.2135823 0 853000 -3.2135823 -3.2135823 -1.0033417e-05 3.6194607e-05 1.707464e-05 -8.3369499e-05 -3.2135823 0 853100 -3.2135823 -3.2135823 -2.0737068e-05 1.8853602e-05 -7.6512558e-06 -7.3413551e-05 -3.2135823 0 853200 -3.2135823 -3.2135823 -2.1534234e-06 -2.7056173e-07 4.376545e-06 -1.0566254e-05 -3.2135823 0 853231 -3.2135823 -3.2135823 -1.8618814e-09 -3.1586202e-08 2.0649412e-08 5.3511458e-09 -3.2135823 0 Loop time of 7.70721 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 = -3.21346121869 -3.21358234505 -3.21358234505 Force two-norm initial, final = 0.023512 6.43569e-10 Force max component initial, final = 0.0228093 1.89309e-10 Final line search alpha, max atom move = 0.5 9.46543e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9804 | 6.9804 | 6.9804 | 0.0 | 90.57 Neigh | 0.017822 | 0.017822 | 0.017822 | 0.0 | 0.23 Comm | 0.12143 | 0.12143 | 0.12143 | 0.0 | 1.58 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.001699 | 0.001699 | 0.001699 | 0.0 | 0.02 Other | | 0.5855 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853231 -3.2152273 -3.2152273 -5.9975891 0.74698151 -0.20783594 -18.531913 -3.2152273 0 853300 -3.2153885 -3.2153885 0.4946033 0.85709816 0.30620945 0.32050228 -3.2153885 0 853400 -3.2153945 -3.2153945 -0.011606881 -0.10892656 0.22571853 -0.15161261 -3.2153945 0 853500 -3.2153961 -3.2153961 -0.13166316 -0.10960246 -0.43393764 0.14855064 -3.2153961 0 853600 -3.2153969 -3.2153969 -0.25770478 -0.35148402 -0.21945603 -0.20217428 -3.2153969 0 853700 -3.215397 -3.215397 -0.0054477982 -0.0032394077 -0.0073034904 -0.0058004965 -3.215397 0 853800 -3.215397 -3.215397 -0.0017281945 -0.00057631666 -0.0025071901 -0.0021010768 -3.215397 0 853900 -3.215397 -3.215397 -2.6445464e-05 -7.1119322e-06 -3.4882983e-05 -3.7341477e-05 -3.215397 0 853928 -3.215397 -3.215397 8.4186249e-07 1.2485368e-06 1.0229817e-06 2.5406897e-07 -3.215397 0 Loop time of 7.62152 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 = -3.21522731661 -3.21539701608 -3.21539701608 Force two-norm initial, final = 0.0276226 2.81413e-09 Force max component initial, final = 0.0267897 1.8039e-09 Final line search alpha, max atom move = 1 1.8039e-09 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7515 | 6.7515 | 6.7515 | 0.0 | 88.59 Neigh | 0.037298 | 0.037298 | 0.037298 | 0.0 | 0.49 Comm | 0.16974 | 0.16974 | 0.16974 | 0.0 | 2.23 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0015984 | 0.0015984 | 0.0015984 | 0.0 | 0.02 Other | | 0.6611 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 853928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853928 -3.2173409 -3.2173409 -6.9114341 0.62808732 -0.16108602 -21.201304 -3.2173409 0 854000 -3.2175504 -3.2175504 -1.7772822 -2.1008475 -1.3049024 -1.9260967 -3.2175504 0 854100 -3.2175641 -3.2175641 -0.092275972 0.76321441 -0.50061238 -0.53942995 -3.2175641 0 854200 -3.2175656 -3.2175656 0.02354616 -0.025123088 0.2247253 -0.12896374 -3.2175656 0 854300 -3.2175658 -3.2175658 0.041411117 0.089930539 0.10975855 -0.075455738 -3.2175658 0 854400 -3.2175659 -3.2175659 -0.0029600829 -0.0057649767 -0.0028688382 -0.0002464339 -3.2175659 0 854500 -3.2175659 -3.2175659 8.8452676e-06 4.3880143e-05 2.6376796e-05 -4.3721136e-05 -3.2175659 0 854578 -3.2175659 -3.2175659 9.3451607e-06 1.5248715e-05 2.0251812e-05 -7.4650449e-06 -3.2175659 0 Loop time of 7.1261 on 1 procs for 650 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 = -3.21734086839 -3.21756585644 -3.21756585644 Force two-norm initial, final = 0.031597 3.82609e-08 Force max component initial, final = 0.0306332 2.92469e-08 Final line search alpha, max atom move = 1 2.92469e-08 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3669 | 6.3669 | 6.3669 | 0.0 | 89.35 Neigh | 0.037298 | 0.037298 | 0.037298 | 0.0 | 0.52 Comm | 0.21238 | 0.21238 | 0.21238 | 0.0 | 2.98 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 0.02 Other | | 0.5078 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 854578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854578 -3.2198106 -3.2198106 -7.7717587 0.36781224 -0.031427993 -23.65166 -3.2198106 0 854600 -3.2200249 -3.2200249 -0.39865872 0.93628655 1.2829576 -3.4152203 -3.2200249 0 854700 -3.2200855 -3.2200855 0.11036216 -0.019876207 0.7917077 -0.44074503 -3.2200855 0 854800 -3.2200922 -3.2200922 0.28626788 0.028171296 0.22230823 0.60832413 -3.2200922 0 854900 -3.2200928 -3.2200928 -0.012311045 -0.11474472 -0.041703109 0.1195147 -3.2200928 0 855000 -3.220093 -3.220093 0.0040292685 8.5128256e-05 -0.0033726568 0.015375334 -3.220093 0 855100 -3.220093 -3.220093 0.0015337546 0.0034150853 -0.00013325492 0.0013194335 -3.220093 0 855200 -3.220093 -3.220093 0.00057317453 0.00069336784 0.00091899602 0.00010715974 -3.220093 0 855271 -3.220093 -3.220093 -0.00010542476 -2.4278685e-05 -0.00011561916 -0.00017637643 -3.220093 0 Loop time of 7.60121 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21981056446 -3.22009301336 -3.22009301336 Force two-norm initial, final = 0.0352457 3.93751e-07 Force max component initial, final = 0.0341545 2.54702e-07 Final line search alpha, max atom move = 1 2.54702e-07 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8949 | 6.8949 | 6.8949 | 0.0 | 90.71 Neigh | 0.020142 | 0.020142 | 0.020142 | 0.0 | 0.26 Comm | 0.1331 | 0.1331 | 0.1331 | 0.0 | 1.75 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0016406 | 0.0016406 | 0.0016406 | 0.0 | 0.02 Other | | 0.5512 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 855271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855271 -3.2226146 -3.2226146 -8.4831617 -0.093875625 0.21457439 -25.570184 -3.2226146 0 855300 -3.2229138 -3.2229138 0.013510584 -0.20619258 0.51083202 -0.26410769 -3.2229138 0 855400 -3.2229475 -3.2229475 0.27512799 0.4652615 0.26228899 0.097833475 -3.2229475 0 855500 -3.2229477 -3.2229477 -0.0083103926 -0.0062307794 0.014954408 -0.033654807 -3.2229477 0 855600 -3.2229477 -3.2229477 -0.036353828 -0.035993324 -0.04390561 -0.029162549 -3.2229477 0 855700 -3.2229477 -3.2229477 0.00012251144 -0.00023834982 -0.0011537781 0.0017596623 -3.2229477 0 855800 -3.2229477 -3.2229477 6.5988152e-06 -3.713322e-05 -7.0367643e-05 0.00012729731 -3.2229477 0 855900 -3.2229477 -3.2229477 -2.6575163e-05 -9.4263765e-05 -8.1756529e-05 9.6294806e-05 -3.2229477 0 856000 -3.2229477 -3.2229477 -4.7231647e-06 -1.1082045e-05 -5.9241446e-06 2.8366958e-06 -3.2229477 0 856100 -3.2229477 -3.2229477 -5.2609497e-07 -7.0857124e-07 -6.9407544e-07 -1.7563824e-07 -3.2229477 0 856200 -3.2229477 -3.2229477 -1.2928015e-08 -1.2083096e-08 -3.3056523e-09 -2.3395296e-08 -3.2229477 0 856300 -3.2229477 -3.2229477 2.2925494e-10 3.6405787e-10 2.9922805e-10 2.4478905e-11 -3.2229477 0 856312 -3.2229477 -3.2229477 -1.3137621e-11 5.1805652e-11 1.9103932e-11 -1.1032245e-10 -3.2229477 0 Loop time of 11.3411 on 1 procs for 1041 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22261460302 -3.22294774954 -3.22294774954 Force two-norm initial, final = 0.0381163 2.02151e-13 Force max component initial, final = 0.0369024 1.59221e-13 Final line search alpha, max atom move = 1 1.59221e-13 Iterations, force evaluations = 1041 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.158 | 10.158 | 10.158 | 0.0 | 89.57 Neigh | 0.022474 | 0.022474 | 0.022474 | 0.0 | 0.20 Comm | 0.34098 | 0.34098 | 0.34098 | 0.0 | 3.01 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.01862 | 0.01862 | 0.01862 | 0.0 | 0.16 Other | | 0.8006 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 856312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856312 -3.2256757 -3.2256757 -8.9159273 -0.81468819 0.64332515 -26.576419 -3.2256757 0 856400 -3.2260365 -3.2260365 -0.46130135 -1.1127441 0.34470128 -0.6158612 -3.2260365 0 856500 -3.2260378 -3.2260378 -0.03375709 -0.17007618 0.069991116 -0.0011862055 -3.2260378 0 856600 -3.2260379 -3.2260379 0.043989718 0.021460471 0.039485239 0.071023444 -3.2260379 0 856700 -3.2260379 -3.2260379 -0.0010383272 0.018032214 -0.026113553 0.0049663582 -3.2260379 0 856800 -3.2260379 -3.2260379 4.9896956e-05 0.00021972166 0.00017499424 -0.00024502504 -3.2260379 0 856840 -3.2260379 -3.2260379 -0.00031183292 7.6591313e-05 -0.00053289881 -0.00047919128 -3.2260379 0 Loop time of 5.82074 on 1 procs for 528 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 = -3.22567572025 -3.22603788359 -3.22603788359 Force two-norm initial, final = 0.0396619 1.0442e-06 Force max component initial, final = 0.0383302 7.68135e-07 Final line search alpha, max atom move = 1 7.68135e-07 Iterations, force evaluations = 528 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1411 | 5.1411 | 5.1411 | 0.0 | 88.32 Neigh | 0.11251 | 0.11251 | 0.11251 | 0.0 | 1.93 Comm | 0.14162 | 0.14162 | 0.14162 | 0.0 | 2.43 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.02 Other | | 0.4241 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 856840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856840 -3.2288294 -3.2288294 -8.8904086 -1.8364287 1.3146577 -26.149455 -3.2288294 0 856900 -3.229171 -3.229171 1.9466355 -0.2509564 1.2653106 4.8255525 -3.229171 0 857000 -3.22918 -3.22918 0.0079934629 0.030800463 -0.029750122 0.022930048 -3.22918 0 857100 -3.22918 -3.22918 -0.0031395421 -0.0084973708 -0.0058092769 0.0048880213 -3.22918 0 857200 -3.22918 -3.22918 9.0286911e-05 0.00012002528 0.0011589587 -0.0010081233 -3.22918 0 857236 -3.22918 -3.22918 0.00013475998 0.00025946735 0.00026021242 -0.00011539984 -3.22918 0 Loop time of 4.40902 on 1 procs for 396 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 = -3.22882935774 -3.22918002446 -3.22918002446 Force two-norm initial, final = 0.0391521 6.28525e-07 Force max component initial, final = 0.0376905 3.74842e-07 Final line search alpha, max atom move = 1 3.74842e-07 Iterations, force evaluations = 396 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9334 | 3.9334 | 3.9334 | 0.0 | 89.21 Neigh | 0.059913 | 0.059913 | 0.059913 | 0.0 | 1.36 Comm | 0.086362 | 0.086362 | 0.086362 | 0.0 | 1.96 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.02 Other | | 0.3282 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24972 ave 24972 max 24972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24972 Ave neighs/atom = 215.276 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 : 857236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857236 -3.2318007 -3.2318007 -8.130816 -3.1311981 2.3274222 -23.588672 -3.2318007 0 857300 -3.2320787 -3.2320787 0.097968794 0.10113334 0.1779273 0.014845739 -3.2320787 0 857400 -3.2320846 -3.2320846 -0.1703868 -0.15789502 -0.40508737 0.051821995 -3.2320846 0 857500 -3.2320848 -3.2320848 -0.0095627654 -0.076923983 -0.01552392 0.063759608 -3.2320848 0 857600 -3.2320849 -3.2320849 -0.044607963 -0.017999761 -0.053421517 -0.062402611 -3.2320849 0 857700 -3.2320849 -3.2320849 0.023746564 0.025175515 0.014077762 0.031986415 -3.2320849 0 857800 -3.2320849 -3.2320849 -0.00057616909 -0.00039054474 -0.00052542074 -0.00081254177 -3.2320849 0 857900 -3.2320849 -3.2320849 0.00024341569 0.00017796996 0.00023578595 0.00031649117 -3.2320849 0 857942 -3.2320849 -3.2320849 5.1648413e-08 8.5885743e-07 1.6459155e-07 -8.6850374e-07 -3.2320849 0 Loop time of 7.7724 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 = -3.23180070692 -3.23208491672 -3.23208491672 Force two-norm initial, final = 0.0356664 3.08611e-08 Force max component initial, final = 0.0339794 7.34744e-09 Final line search alpha, max atom move = 0.5 3.67372e-09 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9115 | 6.9115 | 6.9115 | 0.0 | 88.92 Neigh | 0.074547 | 0.074547 | 0.074547 | 0.0 | 0.96 Comm | 0.15033 | 0.15033 | 0.15033 | 0.0 | 1.93 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0017014 | 0.0017014 | 0.0017014 | 0.0 | 0.02 Other | | 0.6341 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24972 ave 24972 max 24972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24972 Ave neighs/atom = 215.276 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857942 -3.2342235 -3.2342235 -6.517354 -4.564146 3.6162337 -18.60415 -3.2342235 0 858000 -3.2343938 -3.2343938 -1.4237002 -2.7456068 -0.037004813 -1.4884891 -3.2343938 0 858100 -3.234398 -3.234398 0.047130259 0.17101724 -0.17925183 0.14962537 -3.234398 0 858200 -3.2343981 -3.2343981 0.10086336 0.052936786 0.075038449 0.17461484 -3.2343981 0 858300 -3.2343981 -3.2343981 -0.0040611412 -0.011903424 0.0036119022 -0.0038919015 -3.2343981 0 858400 -3.2343981 -3.2343981 -0.0011267229 0.0010759151 -0.0034591548 -0.0009969291 -3.2343981 0 858500 -3.2343981 -3.2343981 -3.5030422e-06 -9.7249378e-06 1.4803481e-06 -2.2645368e-06 -3.2343981 0 858526 -3.2343981 -3.2343981 -2.7341136e-06 -7.6854923e-06 1.2952188e-06 -1.8120671e-06 -3.2343981 0 Loop time of 6.46008 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23422349867 -3.23439810323 -3.23439810323 Force two-norm initial, final = 0.0290329 1.18779e-08 Force max component initial, final = 0.0267859 1.10616e-08 Final line search alpha, max atom move = 1 1.10616e-08 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6916 | 5.6916 | 5.6916 | 0.0 | 88.10 Neigh | 0.022521 | 0.022521 | 0.022521 | 0.0 | 0.35 Comm | 0.21344 | 0.21344 | 0.21344 | 0.0 | 3.30 Output | 0.016575 | 0.016575 | 0.016575 | 0.0 | 0.26 Modify | 0.0014224 | 0.0014224 | 0.0014224 | 0.0 | 0.02 Other | | 0.5146 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 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 : 858526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858526 -3.2357502 -3.2357502 -4.0797003 -5.8389017 5.0381993 -11.438399 -3.2357502 0 858600 -3.2358137 -3.2358137 -0.19856051 -0.81852162 -0.49255804 0.71539812 -3.2358137 0 858700 -3.2358157 -3.2358157 -0.072064818 -0.10192948 -0.099728195 -0.014536774 -3.2358157 0 858800 -3.2358157 -3.2358157 -0.030515077 -0.031241021 -0.040306478 -0.019997732 -3.2358157 0 858900 -3.2358157 -3.2358157 0.00736233 0.011489946 0.0011030128 0.0094940313 -3.2358157 0 859000 -3.2358157 -3.2358157 0.00047558228 0.0051483599 -0.0069819192 0.0032603061 -3.2358157 0 859100 -3.2358157 -3.2358157 -0.0057632794 -0.0045314434 -0.013272776 0.0005143812 -3.2358157 0 859200 -3.2358157 -3.2358157 -0.0027762756 -0.0041524221 -0.0010552684 -0.0031211361 -3.2358157 0 859300 -3.2358157 -3.2358157 -0.00017611823 0.00052170309 0.00097460975 -0.0020246675 -3.2358157 0 859400 -3.2358157 -3.2358157 0.00019297178 7.7312567e-05 0.00016291632 0.00033868644 -3.2358157 0 859500 -3.2358157 -3.2358157 -1.1256546e-05 -4.0239073e-05 -7.7274971e-06 1.4196931e-05 -3.2358157 0 859583 -3.2358157 -3.2358157 -7.2907221e-09 9.4148404e-09 -4.3037364e-08 1.1750357e-08 -3.2358157 0 Loop time of 11.6497 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2357501811 -3.23581574407 -3.23581574407 Force two-norm initial, final = 0.0203863 2.45816e-09 Force max component initial, final = 0.0164627 5.10519e-10 Final line search alpha, max atom move = 0.5 2.5526e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.613 | 10.613 | 10.613 | 0.0 | 91.10 Neigh | 0.037274 | 0.037274 | 0.037274 | 0.0 | 0.32 Comm | 0.11898 | 0.11898 | 0.11898 | 0.0 | 1.02 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.018734 | 0.018734 | 0.018734 | 0.0 | 0.16 Other | | 0.8613 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859583 -3.2362174 -3.2362174 -1.2296872 -6.6283143 6.2624597 -3.3232071 -3.2362174 0 859600 -3.2362242 -3.2362242 -0.0024049169 0.084501184 0.040325249 -0.13204118 -3.2362242 0 859700 -3.2362248 -3.2362248 0.0061724764 0.0038522965 0.010416374 0.0042487583 -3.2362248 0 859800 -3.2362249 -3.2362249 -0.00029377766 -0.0013501507 -0.0016642585 0.0021330762 -3.2362249 0 859900 -3.2362249 -3.2362249 -0.00023095938 -8.8511047e-05 -0.00019814338 -0.00040622371 -3.2362249 0 859974 -3.2362249 -3.2362249 -1.1493402e-06 -8.5667427e-06 -4.1429667e-06 9.2616887e-06 -3.2362249 0 Loop time of 4.26935 on 1 procs for 391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23621736212 -3.23622485081 -3.23622485081 Force two-norm initial, final = 0.0140311 5.77454e-08 Force max component initial, final = 0.00953775 1.33273e-08 Final line search alpha, max atom move = 0.5 6.66365e-09 Iterations, force evaluations = 391 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7965 | 3.7965 | 3.7965 | 0.0 | 88.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11707 | 0.11707 | 0.11707 | 0.0 | 2.74 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.02 Other | | 0.3547 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859974 -3.2357461 -3.2357461 1.3889692 -6.768015 6.9464367 3.9884857 -3.2357461 0 860000 -3.2357548 -3.2357548 -0.37743232 -0.97082427 -0.24939844 0.087925756 -3.2357548 0 860100 -3.2357557 -3.2357557 -0.11739591 -0.0007818183 -0.14089584 -0.21051006 -3.2357557 0 860200 -3.2357558 -3.2357558 0.014822793 0.0058674889 0.06484689 -0.026246001 -3.2357558 0 860300 -3.2357558 -3.2357558 0.014991847 0.019377737 0.0067843196 0.018813486 -3.2357558 0 860400 -3.2357558 -3.2357558 0.0057628024 0.0055034186 -0.0061434734 0.017928462 -3.2357558 0 860500 -3.2357558 -3.2357558 0.0040668979 0.0029784302 0.0055351755 0.0036870878 -3.2357558 0 860600 -3.2357558 -3.2357558 9.9622787e-05 0.00042041086 7.5569011e-05 -0.00019711151 -3.2357558 0 860690 -3.2357558 -3.2357558 -3.8065382e-07 -7.350945e-06 7.2710817e-06 -1.0620982e-06 -3.2357558 0 Loop time of 7.83276 on 1 procs for 716 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 = -3.23574605117 -3.23575583609 -3.23575583609 Force two-norm initial, final = 0.0151762 6.591e-08 Force max component initial, final = 0.00999489 1.6731e-08 Final line search alpha, max atom move = 0.5 8.36549e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0226 | 7.0226 | 7.0226 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19836 | 0.19836 | 0.19836 | 0.0 | 2.53 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.017867 | 0.017867 | 0.017867 | 0.0 | 0.23 Other | | 0.5936 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860690 -3.2346584 -3.2346584 3.2888133 -6.2800934 6.9696611 9.176872 -3.2346584 0 860700 -3.2346907 -3.2346907 1.9662637 1.5805782 4.9853314 -0.66711851 -3.2346907 0 860800 -3.2346979 -3.2346979 -0.0021308551 0.084178102 -0.0015676954 -0.089002972 -3.2346979 0 860900 -3.234698 -3.234698 -0.0017264242 -0.010758251 0.0099533358 -0.0043743574 -3.234698 0 861000 -3.234698 -3.234698 0.0016518546 0.00047821613 0.00013419776 0.0043431498 -3.234698 0 861045 -3.234698 -3.234698 -7.669029e-08 5.0294074e-07 -5.288931e-07 -2.0411851e-07 -3.234698 0 Loop time of 3.92182 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 = -3.23465844928 -3.23469799572 -3.23469799572 Force two-norm initial, final = 0.0192487 5.53029e-08 Force max component initial, final = 0.0132051 1.18075e-08 Final line search alpha, max atom move = 0.5 5.90376e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4359 | 3.4359 | 3.4359 | 0.0 | 87.61 Neigh | 0.0031202 | 0.0031202 | 0.0031202 | 0.0 | 0.08 Comm | 0.13205 | 0.13205 | 0.13205 | 0.0 | 3.37 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.02 Other | | 0.3497 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861045 -3.2333044 -3.2333044 4.2385958 -5.4452399 6.4223925 11.738635 -3.2333044 0 861100 -3.2333639 -3.2333639 -0.32415331 -0.46544759 -0.25822644 -0.2487859 -3.2333639 0 861200 -3.2333663 -3.2333663 0.006534781 0.019470084 -0.012920669 0.013054928 -3.2333663 0 861300 -3.2333663 -3.2333663 0.011972849 0.029687131 -0.01370583 0.019937245 -3.2333663 0 861400 -3.2333663 -3.2333663 0.0013604509 -0.0073196267 -0.0008058239 0.012206803 -3.2333663 0 861500 -3.2333663 -3.2333663 -4.8757447e-05 0.0003499451 -0.00036511364 -0.0001311038 -3.2333663 0 861600 -3.2333663 -3.2333663 1.5244714e-05 -0.00014788631 0.00016397738 2.9643067e-05 -3.2333663 0 861700 -3.2333663 -3.2333663 -1.0530923e-06 1.6395167e-05 -1.9365774e-05 -1.8867019e-07 -3.2333663 0 861728 -3.2333663 -3.2333663 -1.3903619e-06 9.0056393e-07 -2.5554601e-06 -2.5161894e-06 -3.2333663 0 Loop time of 7.43861 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23330435228 -3.23336631436 -3.23336631436 Force two-norm initial, final = 0.0213266 5.5351e-09 Force max component initial, final = 0.016894 3.67804e-09 Final line search alpha, max atom move = 1 3.67804e-09 Iterations, force evaluations = 683 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7827 | 6.7827 | 6.7827 | 0.0 | 91.18 Neigh | 0.0031521 | 0.0031521 | 0.0031521 | 0.0 | 0.04 Comm | 0.1482 | 0.1482 | 0.1482 | 0.0 | 1.99 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0015206 | 0.0015206 | 0.0015206 | 0.0 | 0.02 Other | | 0.5028 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861728 -3.2319508 -3.2319508 4.3802016 -4.4226814 5.49206 12.071226 -3.2319508 0 861800 -3.2320147 -3.2320147 -0.090191632 -0.13375384 -0.048835873 -0.087985186 -3.2320147 0 861900 -3.2320151 -3.2320151 0.0055001026 0.00057221892 -0.016379357 0.032307445 -3.2320151 0 861964 -3.2320151 -3.2320151 7.1778341e-05 1.5766554e-05 1.0737241e-05 0.00018883123 -3.2320151 0 Loop time of 2.61014 on 1 procs for 236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2319507796 -3.23201513584 -3.23201513584 Force two-norm initial, final = 0.0207015 3.16e-07 Force max component initial, final = 0.0173763 2.71805e-07 Final line search alpha, max atom move = 0.5 1.35902e-07 Iterations, force evaluations = 236 469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4612 | 2.4612 | 2.4612 | 0.0 | 94.29 Neigh | 0.019473 | 0.019473 | 0.019473 | 0.0 | 0.75 Comm | 0.044824 | 0.044824 | 0.044824 | 0.0 | 1.72 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.02 Other | | 0.08407 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861964 -3.2307648 -3.2307648 3.9369162 -3.3827427 4.3799542 10.813537 -3.2307648 0 862000 -3.2308135 -3.2308135 0.064831805 0.079111687 0.37204396 -0.25666023 -3.2308135 0 862100 -3.2308162 -3.2308162 -0.015783858 -0.010946076 0.0029850898 -0.039390586 -3.2308162 0 862200 -3.2308162 -3.2308162 -1.7868313e-05 -0.0057326037 0.011986631 -0.0063076323 -3.2308162 0 862300 -3.2308162 -3.2308162 0.00064983058 1.7407844e-05 0.001343074 0.00058900986 -3.2308162 0 862358 -3.2308162 -3.2308162 2.3662044e-05 2.1163115e-05 -4.6047937e-06 5.4427811e-05 -3.2308162 0 Loop time of 4.32877 on 1 procs for 394 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23076479049 -3.23081621742 -3.23081621742 Force two-norm initial, final = 0.0180157 1.67189e-07 Force max component initial, final = 0.0155694 7.83622e-08 Final line search alpha, max atom move = 1 7.83622e-08 Iterations, force evaluations = 394 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.951 | 3.951 | 3.951 | 0.0 | 91.27 Neigh | 0.037327 | 0.037327 | 0.037327 | 0.0 | 0.86 Comm | 0.085264 | 0.085264 | 0.085264 | 0.0 | 1.97 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.02 Other | | 0.2541 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 862358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862358 -3.2298399 -3.2298399 3.1161976 -2.4112297 3.2131089 8.5467135 -3.2298399 0 862400 -3.2298712 -3.2298712 -0.28270915 -0.099633051 -0.39547476 -0.35301964 -3.2298712 0 862500 -3.2298721 -3.2298721 0.19660078 0.29975137 0.10158212 0.18846885 -3.2298721 0 862600 -3.2298722 -3.2298722 -0.030441666 -0.03853389 -0.034961136 -0.017829971 -3.2298722 0 862700 -3.2298722 -3.2298722 0.0082480017 0.0062396333 0.013600567 0.0049038052 -3.2298722 0 862800 -3.2298722 -3.2298722 0.0041312301 0.0029692273 0.0080776056 0.0013468574 -3.2298722 0 862900 -3.2298722 -3.2298722 -0.00052064644 -0.00055861606 -0.00031762852 -0.00068569473 -3.2298722 0 863000 -3.2298722 -3.2298722 0.00012406762 6.2184963e-05 0.00016671373 0.00014330415 -3.2298722 0 863065 -3.2298722 -3.2298722 5.1520541e-08 9.8426091e-08 2.1176208e-08 3.4959323e-08 -3.2298722 0 Loop time of 7.71597 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 = -3.22983989286 -3.22987219932 -3.22987219932 Force two-norm initial, final = 0.014018 5.47753e-09 Force max component initial, final = 0.0123082 1.17959e-09 Final line search alpha, max atom move = 0.5 5.89796e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0507 | 7.0507 | 7.0507 | 0.0 | 91.38 Neigh | 0.035682 | 0.035682 | 0.035682 | 0.0 | 0.46 Comm | 0.19428 | 0.19428 | 0.19428 | 0.0 | 2.52 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0015869 | 0.0015869 | 0.0015869 | 0.0 | 0.02 Other | | 0.4334 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 863065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863065 -3.2292242 -3.2292242 2.096145 -1.5011704 2.0581315 5.731474 -3.2292242 0 863100 -3.2292383 -3.2292383 0.23910631 0.72852507 -0.12683499 0.11562884 -3.2292383 0 863200 -3.2292388 -3.2292388 -0.0058989166 -0.0040424957 -0.013290438 -0.0003638161 -3.2292388 0 863300 -3.2292388 -3.2292388 0.0046106589 0.0018787816 0.0041476989 0.0078054962 -3.2292388 0 863400 -3.2292388 -3.2292388 -8.2910994e-05 -0.0013907761 0.002114489 -0.00097244597 -3.2292388 0 863500 -3.2292388 -3.2292388 5.8120485e-06 8.9680627e-06 7.3232403e-06 1.1448425e-06 -3.2292388 0 863600 -3.2292388 -3.2292388 3.8914359e-07 1.1504845e-06 2.798644e-06 -2.7816977e-06 -3.2292388 0 863700 -3.2292388 -3.2292388 -1.3765446e-07 1.3840461e-07 -9.1924015e-09 -5.421756e-07 -3.2292388 0 863771 -3.2292388 -3.2292388 -5.1836039e-11 -1.5028904e-10 4.7247857e-11 -5.2466935e-11 -3.2292388 0 Loop time of 7.80595 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22922415937 -3.22923883368 -3.22923883368 Force two-norm initial, final = 0.0093151 5.26985e-12 Force max component initial, final = 0.00825532 1.27035e-12 Final line search alpha, max atom move = 0.5 6.35175e-13 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9439 | 6.9439 | 6.9439 | 0.0 | 88.96 Neigh | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.02 Comm | 0.21669 | 0.21669 | 0.21669 | 0.0 | 2.78 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.001838 | 0.001838 | 0.001838 | 0.0 | 0.02 Other | | 0.6417 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863771 -3.2289397 -3.2289397 0.97967993 -0.66647613 0.93933032 2.6661856 -3.2289397 0 863800 -3.2289425 -3.2289425 0.070197141 -0.17128128 0.26780502 0.11406768 -3.2289425 0 863900 -3.2289429 -3.2289429 -0.093500223 -0.11703346 -0.0085333928 -0.15493382 -3.2289429 0 864000 -3.2289429 -3.2289429 -0.012924623 0.007353922 -0.047744171 0.001616379 -3.2289429 0 864100 -3.2289429 -3.2289429 0.0051899476 0.00086382679 0.00082276639 0.01388325 -3.2289429 0 864200 -3.2289429 -3.2289429 0.00034200777 -0.00038019746 0.00016773839 0.0012384824 -3.2289429 0 864300 -3.2289429 -3.2289429 -1.7388208e-06 -2.4461596e-06 1.9146474e-05 -2.1916777e-05 -3.2289429 0 864400 -3.2289429 -3.2289429 -1.7634985e-05 -1.7400708e-05 -1.3863907e-05 -2.1640341e-05 -3.2289429 0 864429 -3.2289429 -3.2289429 3.7228536e-07 7.6416062e-07 -4.4112354e-07 7.9381901e-07 -3.2289429 0 Loop time of 7.20274 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22893971131 -3.22894294004 -3.22894294004 Force two-norm initial, final = 0.00431518 2.68045e-09 Force max component initial, final = 0.00384069 1.1435e-09 Final line search alpha, max atom move = 0.5 5.71751e-10 Iterations, force evaluations = 658 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5 | 6.5 | 6.5 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18806 | 0.18806 | 0.18806 | 0.0 | 2.61 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0015323 | 0.0015323 | 0.0015323 | 0.0 | 0.02 Other | | 0.5129 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864429 -3.2289944 -3.2289944 -0.1597985 0.11917849 -0.14162878 -0.45694522 -3.2289944 0 864500 -3.2289945 -3.2289945 -0.0069828882 -0.011140225 -0.0013374162 -0.0084710228 -3.2289945 0 864600 -3.2289945 -3.2289945 0.0012929332 0.0012346486 0.0018310917 0.00081305934 -3.2289945 0 864700 -3.2289945 -3.2289945 -0.00024896998 7.7807284e-05 -0.00083278343 8.0662146e-06 -3.2289945 0 864800 -3.2289945 -3.2289945 5.8503428e-06 3.0604166e-07 5.0220316e-06 1.2222955e-05 -3.2289945 0 864805 -3.2289945 -3.2289945 -1.3462938e-06 -7.0334814e-07 2.2694282e-06 -5.6049616e-06 -3.2289945 0 Loop time of 4.0793 on 1 procs for 376 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 = -3.22899436546 -3.22899445622 -3.22899445622 Force two-norm initial, final = 0.000731003 1.53979e-08 Force max component initial, final = 0.000658274 8.0745e-09 Final line search alpha, max atom move = 1 8.0745e-09 Iterations, force evaluations = 376 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7275 | 3.7275 | 3.7275 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051368 | 0.051368 | 0.051368 | 0.0 | 1.26 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.02 Other | | 0.2995 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24957 ave 24957 max 24957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24957 Ave neighs/atom = 215.147 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864805 -3.2293863 -3.2293863 -1.2718258 0.87744447 -1.195866 -3.497056 -3.2293863 0 864900 -3.2293918 -3.2293918 -0.11536728 -0.030807667 -0.18979549 -0.12549867 -3.2293918 0 865000 -3.2293919 -3.2293919 -0.019430385 0.00042233865 -0.037951217 -0.020762276 -3.2293919 0 865100 -3.2293919 -3.2293919 -0.0054498407 0.007107179 -0.010158964 -0.013297737 -3.2293919 0 865200 -3.2293919 -3.2293919 0.0039199698 0.0025144563 0.00305322 0.0061922332 -3.2293919 0 865300 -3.2293919 -3.2293919 0.00089956259 0.0013744459 0.0006122717 0.00071197019 -3.2293919 0 865400 -3.2293919 -3.2293919 -1.0622124e-05 -1.9944133e-05 1.38758e-05 -2.5798039e-05 -3.2293919 0 865500 -3.2293919 -3.2293919 -1.6403797e-07 2.6024023e-07 -1.1172819e-06 3.6492776e-07 -3.2293919 0 865521 -3.2293919 -3.2293919 2.6378979e-08 2.2251014e-08 6.8939558e-08 -1.2053636e-08 -3.2293919 0 Loop time of 7.74712 on 1 procs for 716 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 = -3.22938629081 -3.2293919207 -3.2293919207 Force two-norm initial, final = 0.00564063 8.84188e-10 Force max component initial, final = 0.0050378 2.10386e-10 Final line search alpha, max atom move = 0.5 1.05193e-10 Iterations, force evaluations = 716 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8062 | 6.8062 | 6.8062 | 0.0 | 87.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27177 | 0.27177 | 0.27177 | 0.0 | 3.51 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.017886 | 0.017886 | 0.017886 | 0.0 | 0.23 Other | | 0.651 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865521 -3.2301027 -3.2301027 -2.3044886 1.6605068 -2.2380793 -6.3358933 -3.2301027 0 865600 -3.2301214 -3.2301214 -0.083723683 -0.16136428 -0.044309105 -0.045497665 -3.2301214 0 865700 -3.2301215 -3.2301215 0.0029745771 0.0045344558 0.0017890712 0.0026002043 -3.2301215 0 865800 -3.2301215 -3.2301215 -0.00089914904 -0.00064713213 -0.001206435 -0.00084387998 -3.2301215 0 865881 -3.2301215 -3.2301215 -1.0103977e-07 3.5085646e-07 -9.0995751e-08 -5.6298003e-07 -3.2301215 0 Loop time of 3.91692 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 = -3.23010273992 -3.23012147491 -3.23012147491 Force two-norm initial, final = 0.010275 2.9971e-08 Force max component initial, final = 0.00912671 8.55626e-09 Final line search alpha, max atom move = 0.5 4.27813e-09 Iterations, force evaluations = 360 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4967 | 3.4967 | 3.4967 | 0.0 | 89.27 Neigh | 0.017848 | 0.017848 | 0.017848 | 0.0 | 0.46 Comm | 0.083435 | 0.083435 | 0.083435 | 0.0 | 2.13 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.02 Other | | 0.3179 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865881 -3.2311131 -3.2311131 -3.1856654 2.4749277 -3.2681992 -8.7637249 -3.2311131 0 865900 -3.2311438 -3.2311438 -0.017844055 -0.045758228 0.62158968 -0.62936362 -3.2311438 0 866000 -3.2311488 -3.2311488 0.21304467 0.2458678 0.38291808 0.010348124 -3.2311488 0 866100 -3.2311495 -3.2311495 0.10172678 0.15473847 0.076268287 0.074173588 -3.2311495 0 866200 -3.2311496 -3.2311496 0.037394259 0.06068366 0.046052819 0.0054462974 -3.2311496 0 866300 -3.2311496 -3.2311496 -0.0045067935 -0.0080145937 -0.0080449017 0.0025391148 -3.2311496 0 866400 -3.2311496 -3.2311496 -0.00040350361 -0.0023711643 -0.0017936217 0.0029542751 -3.2311496 0 866500 -3.2311496 -3.2311496 9.8309284e-05 -0.00010504401 -5.8707672e-05 0.00045867953 -3.2311496 0 866600 -3.2311496 -3.2311496 -4.9524344e-05 -0.00033378929 0.00021298097 -2.7764714e-05 -3.2311496 0 866700 -3.2311496 -3.2311496 4.0932972e-05 6.6986531e-05 -1.4502984e-06 5.7262682e-05 -3.2311496 0 866800 -3.2311496 -3.2311496 4.2825984e-05 6.9256993e-05 1.8582527e-05 4.0638433e-05 -3.2311496 0 866900 -3.2311496 -3.2311496 9.231686e-06 1.8207223e-05 2.4092724e-06 7.0785624e-06 -3.2311496 0 866975 -3.2311496 -3.2311496 7.9319464e-08 -3.5934096e-08 1.3771277e-07 1.3617972e-07 -3.2311496 0 Loop time of 12.009 on 1 procs for 1094 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23111314289 -3.23114959259 -3.23114959259 Force two-norm initial, final = 0.0143562 3.7546e-10 Force max component initial, final = 0.0126223 1.98317e-10 Final line search alpha, max atom move = 1 1.98317e-10 Iterations, force evaluations = 1094 2183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.704 | 10.704 | 10.704 | 0.0 | 89.13 Neigh | 0.017877 | 0.017877 | 0.017877 | 0.0 | 0.15 Comm | 0.33729 | 0.33729 | 0.33729 | 0.0 | 2.81 Output | 0.020797 | 0.020797 | 0.020797 | 0.0 | 0.17 Modify | 0.0026579 | 0.0026579 | 0.0026579 | 0.0 | 0.02 Other | | 0.9262 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866975 -3.2323563 -3.2323563 -3.8309306 3.3364158 -4.2811003 -10.548107 -3.2323563 0 867000 -3.2324021 -3.2324021 0.47542168 1.2903273 -0.39521298 0.53115069 -3.2324021 0 867100 -3.2324088 -3.2324088 -0.11911331 -0.38410673 -0.10367306 0.13043985 -3.2324088 0 867200 -3.2324098 -3.2324098 -0.041761149 -0.11301036 0.045453814 -0.0577269 -3.2324098 0 867300 -3.2324099 -3.2324099 0.022671972 0.060623719 -0.0097055209 0.017097718 -3.2324099 0 867400 -3.2324099 -3.2324099 -0.0032713194 -0.0066295516 -0.0066823724 0.0034979658 -3.2324099 0 867500 -3.2324099 -3.2324099 -0.0023252156 -0.0023145289 -0.0024201763 -0.0022409415 -3.2324099 0 867600 -3.2324099 -3.2324099 -1.2339165e-05 9.5863318e-06 3.4096648e-06 -5.0013492e-05 -3.2324099 0 867679 -3.2324099 -3.2324099 -1.1376864e-06 -6.2087688e-07 -4.7990443e-07 -2.3122778e-06 -3.2324099 0 Loop time of 7.73199 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 = -3.23235630844 -3.23240989988 -3.23240989988 Force two-norm initial, final = 0.0175861 8.57555e-09 Force max component initial, final = 0.0151895 3.32989e-09 Final line search alpha, max atom move = 0.5 1.66495e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9201 | 6.9201 | 6.9201 | 0.0 | 89.50 Neigh | 0.022532 | 0.022532 | 0.022532 | 0.0 | 0.29 Comm | 0.13365 | 0.13365 | 0.13365 | 0.0 | 1.73 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0016263 | 0.0016263 | 0.0016263 | 0.0 | 0.02 Other | | 0.6539 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 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 : 867679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867679 -3.23372 -3.23372 -4.089691 4.2640752 -5.2353277 -11.29782 -3.23372 0 867700 -3.2337735 -3.2337735 0.58228647 0.31294909 0.54418265 0.88972768 -3.2337735 0 867800 -3.2337822 -3.2337822 -0.012260909 -0.11395603 0.064597166 0.012576132 -3.2337822 0 867900 -3.2337824 -3.2337824 -0.038382117 -0.041435908 -0.082080157 0.0083697134 -3.2337824 0 868000 -3.2337824 -3.2337824 -0.032560831 -0.013525941 -0.049249368 -0.034907184 -3.2337824 0 868100 -3.2337824 -3.2337824 0.0023274036 -0.0059740368 -0.00048317787 0.013439426 -3.2337824 0 868200 -3.2337824 -3.2337824 -4.4850764e-06 2.6494542e-05 2.2467319e-05 -6.241709e-05 -3.2337824 0 868267 -3.2337824 -3.2337824 4.6692471e-07 1.0445524e-06 6.3847658e-07 -2.8225481e-07 -3.2337824 0 Loop time of 6.45216 on 1 procs for 588 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23372000699 -3.233782391 -3.233782391 Force two-norm initial, final = 0.0194779 2.72767e-09 Force max component initial, final = 0.0162656 1.50328e-09 Final line search alpha, max atom move = 0.5 7.5164e-10 Iterations, force evaluations = 588 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.855 | 5.855 | 5.855 | 0.0 | 90.74 Neigh | 0.055136 | 0.055136 | 0.055136 | 0.0 | 0.85 Comm | 0.12795 | 0.12795 | 0.12795 | 0.0 | 1.98 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.02 Other | | 0.4125 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 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 : 868267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868267 -3.2350172 -3.2350172 -3.778656 5.2117685 -6.0504918 -10.497245 -3.2350172 0 868300 -3.235066 -3.235066 -0.66100505 -1.2282847 1.0055252 -1.7602555 -3.235066 0 868400 -3.2350715 -3.2350715 0.047830449 0.60076999 -0.16759112 -0.28968752 -3.2350715 0 868500 -3.2350719 -3.2350719 0.016276783 0.026375379 -0.034724999 0.057179968 -3.2350719 0 868600 -3.2350719 -3.2350719 0.020226569 0.0045134931 0.025142964 0.031023248 -3.2350719 0 868700 -3.2350719 -3.2350719 0.0081834574 0.016570343 0.012683997 -0.0047039678 -3.2350719 0 868800 -3.235072 -3.235072 -0.0017845836 -0.0011420879 -0.0017773058 -0.002434357 -3.235072 0 868900 -3.235072 -3.235072 0.001867502 0.00056214053 -0.001327331 0.0063676966 -3.235072 0 868973 -3.235072 -3.235072 -4.066818e-07 -3.9387959e-06 3.076377e-06 -3.5762653e-07 -3.235072 0 Loop time of 7.76838 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23501717617 -3.2350719507 -3.2350719507 Force two-norm initial, final = 0.0194486 4.72666e-07 Force max component initial, final = 0.0151096 9.01043e-08 Final line search alpha, max atom move = 0.5 4.50522e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9436 | 6.9436 | 6.9436 | 0.0 | 89.38 Neigh | 0.0046813 | 0.0046813 | 0.0046813 | 0.0 | 0.06 Comm | 0.19931 | 0.19931 | 0.19931 | 0.0 | 2.57 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0017304 | 0.0017304 | 0.0017304 | 0.0 | 0.02 Other | | 0.6188 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 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 : 868973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868973 -3.2359719 -3.2359719 -2.6919847 6.0834915 -6.5964283 -7.5630173 -3.2359719 0 869000 -3.2359993 -3.2359993 0.11081407 0.24025707 -0.022581538 0.11476668 -3.2359993 0 869100 -3.2360015 -3.2360015 -0.0024433476 -0.051799067 0.01734579 0.027123235 -3.2360015 0 869200 -3.2360015 -3.2360015 -0.01200079 0.015073377 -0.0061722635 -0.044903484 -3.2360015 0 869300 -3.2360015 -3.2360015 -0.00086619187 0.00068837126 -0.011339765 0.0080528186 -3.2360015 0 869400 -3.2360015 -3.2360015 5.2179019e-05 -0.00025156394 0.00044199229 -3.3891293e-05 -3.2360015 0 869480 -3.2360015 -3.2360015 3.5766968e-05 4.1323174e-05 1.135025e-05 5.4627481e-05 -3.2360015 0 Loop time of 5.58533 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23597185394 -3.23600149861 -3.23600149861 Force two-norm initial, final = 0.0171641 1.04134e-07 Force max component initial, final = 0.010884 7.86186e-08 Final line search alpha, max atom move = 1 7.86186e-08 Iterations, force evaluations = 507 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9854 | 4.9854 | 4.9854 | 0.0 | 89.26 Neigh | 0.01945 | 0.01945 | 0.01945 | 0.0 | 0.35 Comm | 0.14847 | 0.14847 | 0.14847 | 0.0 | 2.66 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.02 Other | | 0.4305 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869480 -3.2362461 -3.2362461 -0.69343446 6.6812768 -6.7047298 -2.0568504 -3.2362461 0 869500 -3.2362504 -3.2362504 0.016120744 -0.26501893 -0.033879923 0.34726109 -3.2362504 0 869600 -3.2362506 -3.2362506 -0.0014543112 -0.008815496 -0.0013524017 0.0058049642 -3.2362506 0 869700 -3.2362506 -3.2362506 0.00094952191 0.0049677746 0.0022095964 -0.0043288053 -3.2362506 0 869800 -3.2362506 -3.2362506 -0.00042729847 -0.0022916641 -0.0048131612 0.0058229299 -3.2362506 0 869835 -3.2362506 -3.2362506 -9.7860294e-06 -9.6475507e-06 -1.1303176e-05 -8.4073616e-06 -3.2362506 0 Loop time of 3.87772 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 = -3.23624611948 -3.23625060646 -3.23625060646 Force two-norm initial, final = 0.0139627 3.1883e-07 Force max component initial, final = 0.00964745 5.94593e-08 Final line search alpha, max atom move = 0.5 2.97297e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3862 | 3.3862 | 3.3862 | 0.0 | 87.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099523 | 0.099523 | 0.099523 | 0.0 | 2.57 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.033392 | 0.033392 | 0.033392 | 0.0 | 0.86 Other | | 0.3584 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869835 -3.2355428 -3.2355428 2.1292291 6.7783157 -6.2488345 5.8582061 -3.2355428 0 869900 -3.2355601 -3.2355601 -0.068892595 0.11292012 -0.40019316 0.080595255 -3.2355601 0 870000 -3.2355604 -3.2355604 -0.0023114251 0.010140031 -0.024624246 0.0075499393 -3.2355604 0 870100 -3.2355604 -3.2355604 -0.0024082207 -0.0012018353 -0.0052524154 -0.00077041127 -3.2355604 0 870200 -3.2355604 -3.2355604 -0.0088283388 -0.013358345 -0.0052224696 -0.007904202 -3.2355604 0 870300 -3.2355604 -3.2355604 -0.001271929 -0.00035715526 -0.0034553225 -3.3092187e-06 -3.2355604 0 870400 -3.2355604 -3.2355604 -1.5949913e-05 -0.00013607592 5.9573e-05 2.8653185e-05 -3.2355604 0 870500 -3.2355604 -3.2355604 1.4913708e-08 6.6771447e-08 -7.1441117e-08 4.9410794e-08 -3.2355604 0 870541 -3.2355604 -3.2355604 -6.1543934e-10 -4.6948143e-10 1.7420067e-09 -3.1188433e-09 -3.2355604 0 Loop time of 7.68134 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23554279021 -3.23556044885 -3.23556044885 Force two-norm initial, final = 0.0158968 8.18062e-11 Force max component initial, final = 0.009753 1.70869e-11 Final line search alpha, max atom move = 0.5 8.54345e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9878 | 6.9878 | 6.9878 | 0.0 | 90.97 Neigh | 0.001508 | 0.001508 | 0.001508 | 0.0 | 0.02 Comm | 0.13737 | 0.13737 | 0.13737 | 0.0 | 1.79 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0016525 | 0.0016525 | 0.0016525 | 0.0 | 0.02 Other | | 0.5527 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870541 -3.2337662 -3.2337662 5.3188727 6.1927129 -5.2433684 15.007274 -3.2337662 0 870600 -3.2338636 -3.2338636 0.023981862 0.0077475072 -0.25156331 0.31576139 -3.2338636 0 870700 -3.2338656 -3.2338656 -0.011277873 -0.030975038 -0.14178472 0.13892614 -3.2338656 0 870800 -3.2338657 -3.2338657 0.010928132 0.0017666243 -0.054276541 0.085294314 -3.2338657 0 870900 -3.2338657 -3.2338657 -0.020691731 -0.028045631 -0.027912948 -0.0061166148 -3.2338657 0 871000 -3.2338657 -3.2338657 -0.00080905173 0.00070113523 0.0005990983 -0.0037273887 -3.2338657 0 871100 -3.2338657 -3.2338657 0.00075349435 0.00086857549 0.00089102638 0.0005008812 -3.2338657 0 871200 -3.2338657 -3.2338657 9.7934556e-05 7.9563218e-06 1.6262301e-05 0.00026958504 -3.2338657 0 871247 -3.2338657 -3.2338657 1.8143232e-09 -3.2569452e-06 2.9813132e-06 2.8107499e-07 -3.2338657 0 Loop time of 7.64031 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 = -3.2337662282 -3.23386569938 -3.23386569938 Force two-norm initial, final = 0.0252972 1.07227e-08 Force max component initial, final = 0.0215955 4.68746e-09 Final line search alpha, max atom move = 0.5 2.34373e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8653 | 6.8653 | 6.8653 | 0.0 | 89.86 Neigh | 0.035555 | 0.035555 | 0.035555 | 0.0 | 0.47 Comm | 0.19828 | 0.19828 | 0.19828 | 0.0 | 2.60 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.017839 | 0.017839 | 0.017839 | 0.0 | 0.23 Other | | 0.523 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871247 -3.2311143 -3.2311143 8.1875535 4.9709862 -3.9226271 23.514301 -3.2311143 0 871300 -3.2313419 -3.2313419 0.062816872 1.1421637 -0.4025703 -0.55114282 -3.2313419 0 871400 -3.231345 -3.231345 -0.0044113655 0.085825683 0.0020501278 -0.10110991 -3.231345 0 871500 -3.231345 -3.231345 -0.071081025 -0.14750781 -0.032723854 -0.033011408 -3.231345 0 871600 -3.2313451 -3.2313451 -0.0065125365 -0.0017576217 -0.03858705 0.020807062 -3.2313451 0 871700 -3.2313451 -3.2313451 -0.0071750241 -0.0060203179 -0.0054657133 -0.010039041 -3.2313451 0 871793 -3.2313451 -3.2313451 3.4129326e-06 -2.2622638e-06 -2.6120713e-06 1.5113133e-05 -3.2313451 0 Loop time of 5.94823 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23111431684 -3.23134506174 -3.23134506174 Force two-norm initial, final = 0.0363088 3.27904e-08 Force max component initial, final = 0.0338458 2.17508e-08 Final line search alpha, max atom move = 1 2.17508e-08 Iterations, force evaluations = 546 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3137 | 5.3137 | 5.3137 | 0.0 | 89.33 Neigh | 0.075505 | 0.075505 | 0.075505 | 0.0 | 1.27 Comm | 0.10976 | 0.10976 | 0.10976 | 0.0 | 1.85 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.02 Other | | 0.4478 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 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 : 871793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871793 -3.2279818 -3.2279818 10.13822 3.4088457 -2.6042734 29.610089 -3.2279818 0 871800 -3.2282221 -3.2282221 1.5737937 -0.13298314 0.98870819 3.8656561 -3.2282221 0 871900 -3.2283329 -3.2283329 -0.079585295 -0.29685155 -0.34666031 0.40475597 -3.2283329 0 872000 -3.2283332 -3.2283332 -0.099036915 -0.059883349 -0.097372005 -0.13985539 -3.2283332 0 872100 -3.2283332 -3.2283332 0.00093527273 0.0033020958 0.0033717873 -0.0038680649 -3.2283332 0 872145 -3.2283332 -3.2283332 8.5075814e-05 8.2312486e-05 8.5048361e-05 8.7866594e-05 -3.2283332 0 Loop time of 3.81707 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 = -3.22798176469 -3.22833317887 -3.22833317887 Force two-norm initial, final = 0.0446603 3.37455e-07 Force max component initial, final = 0.0426373 1.26509e-07 Final line search alpha, max atom move = 0.5 6.32547e-08 Iterations, force evaluations = 352 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4185 | 3.4185 | 3.4185 | 0.0 | 89.56 Neigh | 0.022416 | 0.022416 | 0.022416 | 0.0 | 0.59 Comm | 0.14025 | 0.14025 | 0.14025 | 0.0 | 3.67 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.02 Other | | 0.235 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 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 : 872145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872145 -3.2247608 -3.2247608 10.980442 1.8747193 -1.5247211 32.591328 -3.2247608 0 872200 -3.2251565 -3.2251565 0.19021618 -0.50125943 0.7184122 0.35349578 -3.2251565 0 872300 -3.2251722 -3.2251722 0.027475064 -0.25895283 -0.43979292 0.78117094 -3.2251722 0 872400 -3.2251748 -3.2251748 0.14060721 -0.12116139 0.11173357 0.43124944 -3.2251748 0 872500 -3.2251753 -3.2251753 -0.16448753 -0.19476778 -0.20728147 -0.091413327 -3.2251753 0 872600 -3.2251754 -3.2251754 -0.0090970704 -0.02383584 0.014504088 -0.017959459 -3.2251754 0 872700 -3.2251754 -3.2251754 0.0004442312 0.0031141975 -0.0023077779 0.00052627399 -3.2251754 0 872800 -3.2251754 -3.2251754 -0.00051348512 0.00025771221 0.000156512 -0.0019546796 -3.2251754 0 872857 -3.2251754 -3.2251754 3.2514121e-06 -9.6504138e-07 3.2424026e-06 7.4768751e-06 -3.2251754 0 Loop time of 7.67678 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 = -3.22476083067 -3.2251753702 -3.2251753702 Force two-norm initial, final = 0.0487775 2.64025e-07 Force max component initial, final = 0.0469551 6.40754e-08 Final line search alpha, max atom move = 0.5 3.20377e-08 Iterations, force evaluations = 712 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9196 | 6.9196 | 6.9196 | 0.0 | 90.14 Neigh | 0.0045567 | 0.0045567 | 0.0045567 | 0.0 | 0.06 Comm | 0.19851 | 0.19851 | 0.19851 | 0.0 | 2.59 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0015848 | 0.0015848 | 0.0015848 | 0.0 | 0.02 Other | | 0.5523 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872857 -3.221718 -3.221718 10.895099 0.64284469 -0.75740981 32.799862 -3.221718 0 872900 -3.222117 -3.222117 -1.4257144 -2.5053556 0.57013434 -2.341922 -3.222117 0 873000 -3.2221317 -3.2221317 -0.24418738 -0.18153098 -0.28718703 -0.26384412 -3.2221317 0 873100 -3.2221321 -3.2221321 -0.0053321364 -0.023894978 -0.03883227 0.046730839 -3.2221321 0 873200 -3.2221322 -3.2221322 0.043672986 0.003125883 0.061029628 0.066863446 -3.2221322 0 873300 -3.2221322 -3.2221322 -0.0022793231 -0.0056025363 -0.0051458405 0.0039104076 -3.2221322 0 873400 -3.2221322 -3.2221322 -0.0047070332 -0.0061612179 -0.0058864805 -0.0020734012 -3.2221322 0 873500 -3.2221322 -3.2221322 -0.0026663516 -0.0022257734 -0.0019731139 -0.0038001674 -3.2221322 0 873600 -3.2221322 -3.2221322 0.00052593666 0.0014520247 0.00067888588 -0.00055310058 -3.2221322 0 873700 -3.2221322 -3.2221322 -6.1788384e-05 3.0650771e-05 -0.0001375413 -7.8474622e-05 -3.2221322 0 873800 -3.2221322 -3.2221322 7.3441058e-07 2.4820499e-06 -1.1484919e-06 8.6967371e-07 -3.2221322 0 873900 -3.2221322 -3.2221322 -6.5674447e-09 -5.0260002e-09 -1.6210973e-08 1.5346387e-09 -3.2221322 0 874000 -3.2221322 -3.2221322 3.5304235e-09 3.2359514e-09 3.3643876e-09 3.9909315e-09 -3.2221322 0 874099 -3.2221322 -3.2221322 4.5783812e-11 -4.6313248e-12 4.730623e-11 9.4676529e-11 -3.2221322 0 Loop time of 13.3906 on 1 procs for 1242 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 = -3.22171796542 -3.22213216097 -3.22213216097 Force two-norm initial, final = 0.0489549 1.93591e-13 Force max component initial, final = 0.0472842 1.36477e-13 Final line search alpha, max atom move = 1 1.36477e-13 Iterations, force evaluations = 1242 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.263 | 12.263 | 12.263 | 0.0 | 91.58 Neigh | 0.0076325 | 0.0076325 | 0.0076325 | 0.0 | 0.06 Comm | 0.32697 | 0.32697 | 0.32697 | 0.0 | 2.44 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.00 Modify | 0.0027912 | 0.0027912 | 0.0027912 | 0.0 | 0.02 Other | | 0.7898 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 874099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874099 -3.2189892 -3.2189892 10.182467 -0.21297262 -0.27084525 31.03122 -3.2189892 0 874100 -3.2190075 -3.2190075 -6.329203 -7.5961634 -7.345322 -4.0461236 -3.2190075 0 874200 -3.219356 -3.219356 0.21273521 -0.28350058 1.8012092 -0.87950296 -3.219356 0 874300 -3.2193583 -3.2193583 -0.33678059 -0.26772742 -0.49158936 -0.25102499 -3.2193583 0 874400 -3.2193589 -3.2193589 0.016426484 0.13593993 -0.010663592 -0.075996884 -3.2193589 0 874500 -3.2193591 -3.2193591 0.07586099 0.13266012 0.087024649 0.0078981976 -3.2193591 0 874600 -3.2193591 -3.2193591 -0.011918891 -0.010970514 -0.0060971065 -0.018689054 -3.2193591 0 874700 -3.2193591 -3.2193591 0.00042319845 0.00077447431 -0.0029224929 0.0034176139 -3.2193591 0 874800 -3.2193591 -3.2193591 0.00065282155 0.000658096 0.0014766276 -0.00017625893 -3.2193591 0 874900 -3.2193591 -3.2193591 6.7758565e-06 -1.9648873e-05 -2.1366392e-05 6.1342834e-05 -3.2193591 0 874908 -3.2193591 -3.2193591 -1.8918012e-05 -4.4543744e-05 -4.7472258e-05 3.5261966e-05 -3.2193591 0 Loop time of 8.74509 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21898918701 -3.21935914177 -3.21935914177 Force two-norm initial, final = 0.0462729 1.25862e-07 Force max component initial, final = 0.0447631 6.85179e-08 Final line search alpha, max atom move = 1 6.85179e-08 Iterations, force evaluations = 809 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0131 | 8.0131 | 8.0131 | 0.0 | 91.63 Neigh | 0.003027 | 0.003027 | 0.003027 | 0.0 | 0.03 Comm | 0.24436 | 0.24436 | 0.24436 | 0.0 | 2.79 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0019217 | 0.0019217 | 0.0019217 | 0.0 | 0.02 Other | | 0.4823 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874908 -3.2166232 -3.2166232 9.1321059 -0.72264293 0.0077119811 28.111249 -3.2166232 0 875000 -3.2169157 -3.2169157 0.44740052 1.2366322 -0.62247975 0.7280491 -3.2169157 0 875100 -3.2169235 -3.2169235 0.13222973 -0.10968127 0.28808492 0.21828555 -3.2169235 0 875200 -3.2169265 -3.2169265 0.12636623 0.34630952 -0.2359166 0.26870577 -3.2169265 0 875300 -3.2169282 -3.2169282 0.20738968 0.089464812 0.014997535 0.51770669 -3.2169282 0 875400 -3.2169283 -3.2169283 -0.0002107773 -0.0013747775 -0.0013033166 0.0020457621 -3.2169283 0 875500 -3.2169283 -3.2169283 -0.00081070747 -0.00065980384 -0.00056235719 -0.0012099614 -3.2169283 0 875600 -3.2169283 -3.2169283 9.5156637e-06 1.547689e-05 2.1540816e-05 -8.4707147e-06 -3.2169283 0 875619 -3.2169283 -3.2169283 1.0591966e-07 -1.9707288e-06 -1.8998366e-06 4.1883244e-06 -3.2169283 0 Loop time of 7.70557 on 1 procs for 711 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 = -3.21662318859 -3.21692828704 -3.21692828704 Force two-norm initial, final = 0.0419089 1.17101e-08 Force max component initial, final = 0.0405766 6.04551e-09 Final line search alpha, max atom move = 0.5 3.02275e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0065 | 7.0065 | 7.0065 | 0.0 | 90.93 Neigh | 0.0030584 | 0.0030584 | 0.0030584 | 0.0 | 0.04 Comm | 0.15394 | 0.15394 | 0.15394 | 0.0 | 2.00 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.017842 | 0.017842 | 0.017842 | 0.0 | 0.23 Other | | 0.5239 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875619 -3.2172029 -3.2172029 -0.936646 -0.21461023 0.32477846 -2.9201062 -3.2172029 0 875700 -3.2172067 -3.2172067 0.074964849 0.0034867283 0.058871715 0.1625361 -3.2172067 0 875800 -3.2172067 -3.2172067 0.010084363 0.01332664 0.010192954 0.0067334963 -3.2172067 0 875900 -3.2172067 -3.2172067 0.00011087419 0.00015307569 0.00048824606 -0.00030869917 -3.2172067 0 875984 -3.2172067 -3.2172067 4.8092976e-07 3.4639751e-07 4.8626537e-07 6.1012641e-07 -3.2172067 0 Loop time of 3.91816 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 = -3.21720289927 -3.21720672216 -3.21720672216 Force two-norm initial, final = 0.00438691 1.06696e-08 Force max component initial, final = 0.0042175 1.82726e-09 Final line search alpha, max atom move = 0.5 9.13632e-10 Iterations, force evaluations = 365 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6628 | 3.6628 | 3.6628 | 0.0 | 93.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018033 | 0.018033 | 0.018033 | 0.0 | 0.46 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.02 Other | | 0.2364 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875984 -3.2148964 -3.2148964 7.9056132 -1.003169 0.20339168 24.516617 -3.2148964 0 876000 -3.2150998 -3.2150998 -1.2811684 -7.1652508 3.1281053 0.19364044 -3.2150998 0 876100 -3.2151274 -3.2151274 0.41880343 0.25656909 0.51221882 0.48762239 -3.2151274 0 876200 -3.2151304 -3.2151304 -0.12248681 0.030335571 -0.25027165 -0.14752434 -3.2151304 0 876300 -3.2151313 -3.2151313 -0.019512981 -0.064741484 0.065574915 -0.059372375 -3.2151313 0 876400 -3.2151315 -3.2151315 -0.0041535627 0.041822401 -0.096898715 0.042615626 -3.2151315 0 876500 -3.2151315 -3.2151315 0.0016542205 -0.00052129398 -0.001444436 0.0069283916 -3.2151315 0 876600 -3.2151315 -3.2151315 1.0441697e-06 -0.00040363876 0.00013982804 0.00026694323 -3.2151315 0 876700 -3.2151315 -3.2151315 -2.9852826e-05 7.3426015e-06 -9.4172484e-05 -2.7285943e-06 -3.2151315 0 876715 -3.2151315 -3.2151315 -4.8995558e-05 -0.00014621794 -3.3526664e-05 3.2757928e-05 -3.2151315 0 Loop time of 7.89897 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2148964099 -3.21513151225 -3.21513151225 Force two-norm initial, final = 0.036558 2.32707e-07 Force max component initial, final = 0.0354068 2.11294e-07 Final line search alpha, max atom move = 1 2.11294e-07 Iterations, force evaluations = 731 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2576 | 7.2576 | 7.2576 | 0.0 | 91.88 Neigh | 0.0030184 | 0.0030184 | 0.0030184 | 0.0 | 0.04 Comm | 0.15054 | 0.15054 | 0.15054 | 0.0 | 1.91 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.017867 | 0.017867 | 0.017867 | 0.0 | 0.23 Other | | 0.4697 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876715 -3.2132301 -3.2132301 6.6905293 -1.0655322 0.25686276 20.880257 -3.2132301 0 876800 -3.2134027 -3.2134027 0.23177476 0.086320881 0.44543951 0.16356388 -3.2134027 0 876900 -3.213403 -3.213403 0.028056451 0.061666655 -0.038197493 0.060700191 -3.213403 0 877000 -3.213403 -3.213403 -0.0048655167 -0.005129786 -0.0048378049 -0.0046289592 -3.213403 0 877100 -3.213403 -3.213403 5.3180519e-07 -4.5765748e-05 -2.143878e-05 6.8799944e-05 -3.213403 0 877200 -3.213403 -3.213403 -0.00056843729 -0.00022755837 -0.00092067306 -0.00055708042 -3.213403 0 877300 -3.213403 -3.213403 0.00026707213 -0.00042941999 0.00045600109 0.0007746353 -3.213403 0 877400 -3.213403 -3.213403 0.00013685037 -1.2387498e-05 0.00028901181 0.0001339268 -3.213403 0 877467 -3.213403 -3.213403 -2.5783069e-06 -2.4409427e-06 4.2813663e-06 -9.5753441e-06 -3.213403 0 Loop time of 8.06672 on 1 procs for 752 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 = -3.21323009259 -3.21340300832 -3.21340300832 Force two-norm initial, final = 0.0311414 2.54153e-08 Force max component initial, final = 0.0301715 1.38364e-08 Final line search alpha, max atom move = 0.5 6.91818e-09 Iterations, force evaluations = 752 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2654 | 7.2654 | 7.2654 | 0.0 | 90.07 Neigh | 0.0045631 | 0.0045631 | 0.0045631 | 0.0 | 0.06 Comm | 0.22471 | 0.22471 | 0.22471 | 0.0 | 2.79 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0016298 | 0.0016298 | 0.0016298 | 0.0 | 0.02 Other | | 0.5701 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877467 -3.2118811 -3.2118811 5.4911225 -0.99932891 0.24615855 17.226538 -3.2118811 0 877500 -3.2119932 -3.2119932 -0.57005383 -0.58521066 -0.29919568 -0.82575515 -3.2119932 0 877600 -3.211999 -3.211999 -0.092259549 -0.067355792 -0.13510319 -0.07431967 -3.211999 0 877700 -3.2120001 -3.2120001 -0.11524448 -0.066076476 -0.27133143 -0.0083255316 -3.2120001 0 877800 -3.2120006 -3.2120006 -0.060992484 -0.086050476 -0.022430491 -0.074496483 -3.2120006 0 877900 -3.2120009 -3.2120009 -0.038871185 -0.036494129 -0.03128974 -0.048829687 -3.2120009 0 878000 -3.2120009 -3.2120009 0.0024724807 0.0013821054 0.0071500264 -0.0011146898 -3.2120009 0 878100 -3.2120009 -3.2120009 4.5495474e-05 0.002635911 -0.0004931291 -0.0020062954 -3.2120009 0 878173 -3.2120009 -3.2120009 2.8324854e-06 4.7100128e-06 -1.1632388e-05 1.5419831e-05 -3.2120009 0 Loop time of 7.79107 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21188113894 -3.21200091018 -3.21200091018 Force two-norm initial, final = 0.0256967 3.77017e-07 Force max component initial, final = 0.0249039 8.13572e-08 Final line search alpha, max atom move = 0.5 4.06786e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0982 | 7.0982 | 7.0982 | 0.0 | 91.11 Neigh | 0.0047181 | 0.0047181 | 0.0047181 | 0.0 | 0.06 Comm | 0.22045 | 0.22045 | 0.22045 | 0.0 | 2.83 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.02212 | 0.02212 | 0.02212 | 0.0 | 0.28 Other | | 0.4453 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878173 -3.2108237 -3.2108237 4.3488661 -0.85315092 0.21589077 13.683858 -3.2108237 0 878200 -3.2108929 -3.2108929 -0.31029326 0.32665614 1.6089028 -2.8664387 -3.2108929 0 878300 -3.2109007 -3.2109007 -0.017665664 -0.1239772 -0.053662935 0.12464314 -3.2109007 0 878400 -3.2109007 -3.2109007 -0.00029145149 -0.0024561263 0.0014131131 0.00016865881 -3.2109007 0 878500 -3.2109007 -3.2109007 -9.0672064e-06 2.8828227e-05 8.1204886e-06 -6.4150334e-05 -3.2109007 0 878528 -3.2109007 -3.2109007 2.8480217e-08 -1.170237e-06 1.4168639e-06 -1.6118626e-07 -3.2109007 0 Loop time of 3.91495 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 = -3.21082374493 -3.21090069384 -3.21090069384 Force two-norm initial, final = 0.0204145 1.5935e-08 Force max component initial, final = 0.0197905 4.37974e-09 Final line search alpha, max atom move = 0.5 2.18987e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5592 | 3.5592 | 3.5592 | 0.0 | 90.91 Neigh | 0.0047181 | 0.0047181 | 0.0047181 | 0.0 | 0.12 Comm | 0.11679 | 0.11679 | 0.11679 | 0.0 | 2.98 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.02 Other | | 0.2332 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878528 -3.2100344 -3.2100344 3.261871 -0.67198347 0.17603234 10.281564 -3.2100344 0 878600 -3.2100787 -3.2100787 0.029959233 0.012361166 0.055048854 0.022467679 -3.2100787 0 878700 -3.2100788 -3.2100788 -0.0053775108 -0.088615237 0.00059529156 0.071887413 -3.2100788 0 878800 -3.2100788 -3.2100788 0.0051701358 -0.0043447037 -0.0020693541 0.021924465 -3.2100788 0 878900 -3.2100788 -3.2100788 0.0013004505 0.00065172758 0.00098532605 0.0022642979 -3.2100788 0 878971 -3.2100788 -3.2100788 -7.4184761e-05 8.5267328e-05 -1.9143288e-05 -0.00028867832 -3.2100788 0 Loop time of 4.7967 on 1 procs for 443 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21003440513 -3.21007880945 -3.21007880945 Force two-norm initial, final = 0.0153413 5.94445e-07 Force max component initial, final = 0.0148748 4.17651e-07 Final line search alpha, max atom move = 1 4.17651e-07 Iterations, force evaluations = 443 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4401 | 4.4401 | 4.4401 | 0.0 | 92.57 Neigh | 0.0030751 | 0.0030751 | 0.0030751 | 0.0 | 0.06 Comm | 0.071412 | 0.071412 | 0.071412 | 0.0 | 1.49 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.02 Other | | 0.281 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878971 -3.2094941 -3.2094941 2.2280468 -0.4820358 0.12114374 7.0450326 -3.2094941 0 879000 -3.2095122 -3.2095122 -0.63458241 -0.77583292 -1.4055605 0.27764621 -3.2095122 0 879100 -3.209515 -3.209515 0.049702395 0.25685044 -0.33344227 0.22569902 -3.209515 0 879200 -3.2095154 -3.2095154 0.017889467 -0.028614655 0.017174311 0.065108746 -3.2095154 0 879300 -3.2095154 -3.2095154 0.00116175 -0.012581664 0.0072909385 0.0087759754 -3.2095154 0 879400 -3.2095154 -3.2095154 -0.0094961765 -0.010636816 -0.0012644458 -0.016587268 -3.2095154 0 879500 -3.2095154 -3.2095154 0.00048201655 0.00061986006 0.00055994347 0.00026624612 -3.2095154 0 879600 -3.2095154 -3.2095154 -2.6402602e-05 -0.00021512512 -0.00022507724 0.00036099456 -3.2095154 0 879700 -3.2095154 -3.2095154 -2.9629691e-06 -2.8333312e-06 -6.3244793e-06 2.6890307e-07 -3.2095154 0 879800 -3.2095154 -3.2095154 -3.244442e-06 4.1875505e-06 -6.9100742e-06 -7.0108025e-06 -3.2095154 0 879900 -3.2095154 -3.2095154 2.8175928e-07 1.8080038e-07 4.1537911e-07 2.4909834e-07 -3.2095154 0 880000 -3.2095154 -3.2095154 3.0430236e-09 -4.4389864e-08 1.3387656e-09 5.2180169e-08 -3.2095154 0 880028 -3.2095154 -3.2095154 -2.2154304e-10 -1.7116186e-10 -3.3762831e-10 -1.5583894e-10 -3.2095154 0 Loop time of 11.5124 on 1 procs for 1057 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.20949414511 -3.20951542639 -3.20951542639 Force two-norm initial, final = 0.0105143 6.70916e-12 Force max component initial, final = 0.010195 1.28701e-12 Final line search alpha, max atom move = 0.5 6.43506e-13 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.349 | 10.349 | 10.349 | 0.0 | 89.90 Neigh | 0.019453 | 0.019453 | 0.019453 | 0.0 | 0.17 Comm | 0.3026 | 0.3026 | 0.3026 | 0.0 | 2.63 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.0026183 | 0.0026183 | 0.0026183 | 0.0 | 0.02 Other | | 0.8381 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880028 -3.2091896 -3.2091896 1.2647154 -0.26867936 0.082706901 3.9801186 -3.2091896 0 880100 -3.2091964 -3.2091964 0.076774448 0.2191987 0.19556536 -0.18444072 -3.2091964 0 880200 -3.2091965 -3.2091965 -0.018187365 -0.018007035 -0.0095610312 -0.026994028 -3.2091965 0 880300 -3.2091965 -3.2091965 0.0052095036 0.0031539945 0.0086060332 0.003868483 -3.2091965 0 880400 -3.2091965 -3.2091965 0.00070682715 0.0019704254 0.0012827708 -0.0011327148 -3.2091965 0 880500 -3.2091965 -3.2091965 0.00023044449 0.00098977624 -0.00017359039 -0.00012485238 -3.2091965 0 880600 -3.2091965 -3.2091965 -3.882813e-05 -4.7596043e-05 -2.7965858e-05 -4.0922489e-05 -3.2091965 0 880700 -3.2091965 -3.2091965 3.6674423e-07 -5.6997494e-08 8.928041e-07 2.6442609e-07 -3.2091965 0 880732 -3.2091965 -3.2091965 1.383848e-08 -1.6681896e-07 1.1724287e-07 9.1091526e-08 -3.2091965 0 Loop time of 7.63141 on 1 procs for 704 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 = -3.20918960648 -3.20919652436 -3.20919652436 Force two-norm initial, final = 0.00593974 8.42747e-10 Force max component initial, final = 0.00576076 2.41477e-10 Final line search alpha, max atom move = 0.5 1.20738e-10 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7995 | 6.7995 | 6.7995 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26416 | 0.26416 | 0.26416 | 0.0 | 3.46 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0017736 | 0.0017736 | 0.0017736 | 0.0 | 0.02 Other | | 0.5657 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880732 -3.2091133 -3.2091133 0.33377251 -0.066901515 0.016099062 1.05212 -3.2091133 0 880800 -3.2091137 -3.2091137 -0.072383881 -0.10899751 -0.071029261 -0.037124877 -3.2091137 0 880900 -3.2091138 -3.2091138 0.019434268 0.025947465 0.0099079661 0.022447371 -3.2091138 0 881000 -3.2091138 -3.2091138 -0.0031490988 0.00047811293 -0.00068311033 -0.0092422991 -3.2091138 0 881100 -3.2091138 -3.2091138 2.9087429e-05 -0.00052717664 -4.9759491e-05 0.00066419842 -3.2091138 0 881182 -3.2091138 -3.2091138 0.00038804557 -0.00052109202 0.00057272905 0.0011124997 -3.2091138 0 Loop time of 4.90247 on 1 procs for 450 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20911330767 -3.20911378361 -3.20911378361 Force two-norm initial, final = 0.00156763 1.96724e-06 Force max component initial, final = 0.00152298 1.61038e-06 Final line search alpha, max atom move = 1 1.61038e-06 Iterations, force evaluations = 450 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5136 | 4.5136 | 4.5136 | 0.0 | 92.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088099 | 0.088099 | 0.088099 | 0.0 | 1.80 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.02 Other | | 0.2994 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881182 -3.2092633 -3.2092633 -0.58454262 0.12995172 -0.036947173 -1.8466324 -3.2092633 0 881200 -3.2092645 -3.2092645 -0.28260062 -0.90748368 -0.088384192 0.148066 -3.2092645 0 881300 -3.2092648 -3.2092648 -0.0018031631 0.003543194 0.0014606034 -0.010413287 -3.2092648 0 881400 -3.2092648 -3.2092648 -0.0013960994 0.00042057891 -0.0055956692 0.00098679195 -3.2092648 0 881500 -3.2092648 -3.2092648 8.9612334e-06 1.2525593e-05 1.0043423e-05 4.3146839e-06 -3.2092648 0 881537 -3.2092648 -3.2092648 5.7203245e-10 6.9712798e-08 -1.9504176e-08 -4.8492524e-08 -3.2092648 0 Loop time of 3.83776 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 = -3.20926327176 -3.20926480857 -3.20926480857 Force two-norm initial, final = 0.00275582 3.5857e-09 Force max component initial, final = 0.00267314 7.67563e-10 Final line search alpha, max atom move = 0.5 3.83781e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4286 | 3.4286 | 3.4286 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066669 | 0.066669 | 0.066669 | 0.0 | 1.74 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.02 Other | | 0.3415 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 881537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881537 -3.2096436 -3.2096436 -1.4859123 0.30544855 -0.089319566 -4.6738657 -3.2096436 0 881600 -3.2096533 -3.2096533 -0.073137999 -0.034908571 -0.089581235 -0.094924192 -3.2096533 0 881700 -3.2096536 -3.2096536 -0.0058566885 -0.017541453 -0.0029396304 0.0029110177 -3.2096536 0 881800 -3.2096536 -3.2096536 0.0051184331 0.0065734552 -0.0069629236 0.015744768 -3.2096536 0 881900 -3.2096536 -3.2096536 -0.0011027675 -0.0052826012 0.0014797333 0.00049456537 -3.2096536 0 882000 -3.2096536 -3.2096536 -7.2695741e-05 -2.9370244e-05 -0.00014539547 -4.3321511e-05 -3.2096536 0 882100 -3.2096536 -3.2096536 1.1815519e-05 1.6914647e-05 3.2034593e-05 -1.3502683e-05 -3.2096536 0 882166 -3.2096536 -3.2096536 -3.3742089e-07 1.6763941e-07 -9.8176505e-07 -1.9813703e-07 -3.2096536 0 Loop time of 6.807 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20964357726 -3.20965357054 -3.20965357054 Force two-norm initial, final = 0.00697224 1.51016e-09 Force max component initial, final = 0.00676544 1.42094e-09 Final line search alpha, max atom move = 1 1.42094e-09 Iterations, force evaluations = 629 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2896 | 6.2896 | 6.2896 | 0.0 | 92.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17808 | 0.17808 | 0.17808 | 0.0 | 2.62 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0014634 | 0.0014634 | 0.0014634 | 0.0 | 0.02 Other | | 0.3376 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882166 -3.2102644 -3.2102644 -2.377805 0.47126847 -0.13913861 -7.4655448 -3.2102644 0 882200 -3.2102891 -3.2102891 -0.40306068 0.059444572 -1.2624478 -0.006178775 -3.2102891 0 882300 -3.2102903 -3.2102903 -0.10321933 -0.15212083 -0.037371985 -0.12016519 -3.2102903 0 882400 -3.2102903 -3.2102903 -0.0034300323 -0.0058627241 0.002006891 -0.0064342639 -3.2102903 0 882500 -3.2102903 -3.2102903 -0.0020392212 -0.0046471327 0.0044066202 -0.0058771511 -3.2102903 0 882600 -3.2102903 -3.2102903 0.00012645838 0.00011860266 0.00011768163 0.00014309084 -3.2102903 0 882647 -3.2102903 -3.2102903 3.8071813e-06 6.5560674e-06 6.5065194e-06 -1.6410429e-06 -3.2102903 0 Loop time of 5.20308 on 1 procs for 481 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 = -3.21026437832 -3.21029030501 -3.21029030501 Force two-norm initial, final = 0.0111358 1.56015e-08 Force max component initial, final = 0.010805 9.48672e-09 Final line search alpha, max atom move = 1 9.48672e-09 Iterations, force evaluations = 481 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7884 | 4.7884 | 4.7884 | 0.0 | 92.03 Neigh | 0.017873 | 0.017873 | 0.017873 | 0.0 | 0.34 Comm | 0.10532 | 0.10532 | 0.10532 | 0.0 | 2.02 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.02 Other | | 0.2902 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882647 -3.2111412 -3.2111412 -3.2749083 0.61039594 -0.18906334 -10.246057 -3.2111412 0 882700 -3.2111895 -3.2111895 0.71995508 0.18309869 0.68617242 1.2905941 -3.2111895 0 882800 -3.2111908 -3.2111908 -0.0073564826 -0.016126988 -0.0092669363 0.0033244769 -3.2111908 0 882900 -3.2111908 -3.2111908 -0.00030611363 0.0019956687 0.0031713777 -0.0060853874 -3.2111908 0 883000 -3.2111908 -3.2111908 -4.7570673e-06 -0.00030606348 0.00034715948 -5.5367194e-05 -3.2111908 0 883012 -3.2111908 -3.2111908 7.9437514e-07 1.4542322e-05 -1.4213325e-05 2.0541286e-06 -3.2111908 0 Loop time of 3.98949 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 = -3.21114120257 -3.21119084802 -3.21119084802 Force two-norm initial, final = 0.0152816 1.19387e-07 Force max component initial, final = 0.0148263 2.22263e-08 Final line search alpha, max atom move = 0.5 1.11132e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6494 | 3.6494 | 3.6494 | 0.0 | 91.48 Neigh | 0.017836 | 0.017836 | 0.017836 | 0.0 | 0.45 Comm | 0.087802 | 0.087802 | 0.087802 | 0.0 | 2.20 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.02 Other | | 0.2334 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883012 -3.2122945 -3.2122945 -4.1799098 0.71990402 -0.22338729 -13.036246 -3.2122945 0 883100 -3.2123754 -3.2123754 -0.15138737 -0.98160017 0.27586862 0.25156944 -3.2123754 0 883200 -3.212376 -3.212376 -0.12217085 -0.063257834 -0.18634226 -0.11691245 -3.212376 0 883300 -3.212376 -3.212376 -0.005714873 -0.0078212785 0.022419801 -0.031743142 -3.212376 0 883400 -3.212376 -3.212376 -0.00049564145 0.0031301591 0.0016670261 -0.0062841095 -3.212376 0 883500 -3.212376 -3.212376 -0.002853455 -0.0015439798 -0.0014635191 -0.005552866 -3.212376 0 883600 -3.212376 -3.212376 -1.5804606e-05 -1.6981436e-05 -1.9356787e-05 -1.1075596e-05 -3.212376 0 883611 -3.212376 -3.212376 -1.8381563e-05 -1.9423176e-05 -8.3286536e-06 -2.7392858e-05 -3.212376 0 Loop time of 6.53863 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21229448826 -3.21237604728 -3.21237604728 Force two-norm initial, final = 0.0194398 5.0168e-08 Force max component initial, final = 0.0188585 3.96263e-08 Final line search alpha, max atom move = 1 3.96263e-08 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8863 | 5.8863 | 5.8863 | 0.0 | 90.02 Neigh | 0.0015683 | 0.0015683 | 0.0015683 | 0.0 | 0.02 Comm | 0.14853 | 0.14853 | 0.14853 | 0.0 | 2.27 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 0.02 Other | | 0.5006 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883611 -3.213748 -3.213748 -5.095344 0.78642952 -0.24713095 -15.825331 -3.213748 0 883700 -3.2138686 -3.2138686 -0.66320467 -0.60738209 -0.74979857 -0.63243336 -3.2138686 0 883800 -3.2138696 -3.2138696 -0.03592109 -0.30410088 0.073127249 0.12321036 -3.2138696 0 883900 -3.2138698 -3.2138698 0.039962657 0.055497806 0.025284978 0.039105188 -3.2138698 0 884000 -3.2138699 -3.2138699 0.0065436061 0.0050142327 0.0033698735 0.011246712 -3.2138699 0 884100 -3.2138699 -3.2138699 0.00094726885 0.00076058682 -0.00076726088 0.0028484806 -3.2138699 0 884200 -3.2138699 -3.2138699 -1.9942902e-05 -0.0015396276 0.00030490822 0.0011748906 -3.2138699 0 884249 -3.2138699 -3.2138699 -0.00028971971 0.00022132035 -0.00034450018 -0.00074597932 -3.2138699 0 Loop time of 6.97066 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21374800611 -3.21386989358 -3.21386989358 Force two-norm initial, final = 0.0235948 1.25892e-06 Force max component initial, final = 0.022885 1.07874e-06 Final line search alpha, max atom move = 1 1.07874e-06 Iterations, force evaluations = 638 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.187 | 6.187 | 6.187 | 0.0 | 88.76 Neigh | 0.019401 | 0.019401 | 0.019401 | 0.0 | 0.28 Comm | 0.25619 | 0.25619 | 0.25619 | 0.0 | 3.68 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.017766 | 0.017766 | 0.017766 | 0.0 | 0.25 Other | | 0.49 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884249 -3.2155263 -3.2155263 -6.0190479 0.7759191 -0.25366087 -18.579402 -3.2155263 0 884300 -3.2156905 -3.2156905 -1.1563389 -1.6408927 -1.0079391 -0.82018485 -3.2156905 0 884400 -3.2156964 -3.2156964 -0.015287505 0.0056590879 -0.042963408 -0.0085581947 -3.2156964 0 884500 -3.2156965 -3.2156965 -0.0050392352 -0.0079672388 -0.0036857129 -0.0034647539 -3.2156965 0 884600 -3.2156965 -3.2156965 -0.00017148731 -4.0359597e-05 -0.0001867733 -0.00028732903 -3.2156965 0 884605 -3.2156965 -3.2156965 -7.7261924e-06 -2.313809e-06 -9.3174087e-06 -1.154736e-05 -3.2156965 0 Loop time of 3.89428 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 = -3.21552625258 -3.21569648242 -3.21569648242 Force two-norm initial, final = 0.0276954 2.81923e-07 Force max component initial, final = 0.0268562 6.47755e-08 Final line search alpha, max atom move = 0.5 3.23877e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4313 | 3.4313 | 3.4313 | 0.0 | 88.11 Neigh | 0.025051 | 0.025051 | 0.025051 | 0.0 | 0.64 Comm | 0.083317 | 0.083317 | 0.083317 | 0.0 | 2.14 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.02 Other | | 0.3537 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 884605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884605 -3.2176487 -3.2176487 -6.9048367 0.66588351 -0.1984559 -21.181938 -3.2176487 0 884700 -3.2178601 -3.2178601 -0.44458796 -1.6575465 0.73342577 -0.40964311 -3.2178601 0 884800 -3.2178707 -3.2178707 0.28499678 0.013554431 0.65414456 0.18729135 -3.2178707 0 884900 -3.2178724 -3.2178724 0.18213101 0.11897973 0.27881438 0.14859891 -3.2178724 0 885000 -3.217873 -3.217873 -0.029439413 -0.039588737 -0.1048113 0.056081794 -3.217873 0 885100 -3.217873 -3.217873 -0.012602906 -0.0052604341 -0.006057273 -0.02649101 -3.217873 0 885200 -3.217873 -3.217873 -5.9018778e-06 -1.1102484e-05 -2.170999e-06 -4.4321503e-06 -3.217873 0 885219 -3.217873 -3.217873 1.9571302e-05 -4.916582e-05 5.7144838e-05 5.0734888e-05 -3.217873 0 Loop time of 6.72003 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21764865669 -3.21787301218 -3.21787301218 Force two-norm initial, final = 0.0315714 1.31754e-07 Force max component initial, final = 0.0306028 8.252e-08 Final line search alpha, max atom move = 1 8.252e-08 Iterations, force evaluations = 614 1227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0139 | 6.0139 | 6.0139 | 0.0 | 89.49 Neigh | 0.0046673 | 0.0046673 | 0.0046673 | 0.0 | 0.07 Comm | 0.23445 | 0.23445 | 0.23445 | 0.0 | 3.49 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.017677 | 0.017677 | 0.017677 | 0.0 | 0.26 Other | | 0.449 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 885219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885219 -3.2201183 -3.2201183 -7.7320361 0.40703152 -0.082712995 -23.520427 -3.2201183 0 885300 -3.2203828 -3.2203828 -0.23243801 0.40560612 3.0199418 -4.122862 -3.2203828 0 885400 -3.2203973 -3.2203973 -0.0098979825 0.099264837 0.10777057 -0.23672935 -3.2203973 0 885500 -3.2203978 -3.2203978 -0.051493813 -0.052990311 -0.014649373 -0.086841755 -3.2203978 0 885600 -3.2203979 -3.2203979 0.054095478 0.047333126 0.037250436 0.077702873 -3.2203979 0 885700 -3.2203979 -3.2203979 -0.063384084 -0.05842384 -0.058086697 -0.073641715 -3.2203979 0 885800 -3.2203979 -3.2203979 0.010702308 0.010612151 0.01183437 0.0096604039 -3.2203979 0 885900 -3.2203979 -3.2203979 -0.00033929861 -0.00044423389 -0.00036413979 -0.00020952215 -3.2203979 0 885925 -3.2203979 -3.2203979 -2.103877e-08 -6.5799795e-07 4.7650382e-07 1.1837782e-07 -3.2203979 0 Loop time of 7.79236 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22011829897 -3.22039791734 -3.22039791734 Force two-norm initial, final = 0.0350547 5.44822e-08 Force max component initial, final = 0.0339624 1.00361e-08 Final line search alpha, max atom move = 0.5 5.01804e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0694 | 7.0694 | 7.0694 | 0.0 | 90.72 Neigh | 0.02016 | 0.02016 | 0.02016 | 0.0 | 0.26 Comm | 0.23585 | 0.23585 | 0.23585 | 0.0 | 3.03 Output | 0.016543 | 0.016543 | 0.016543 | 0.0 | 0.21 Modify | 0.0017993 | 0.0017993 | 0.0017993 | 0.0 | 0.02 Other | | 0.4486 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 885925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885925 -3.222905 -3.222905 -8.3984783 -0.047253482 0.16361863 -25.3118 -3.222905 0 886000 -3.2232288 -3.2232288 0.17516443 0.10617738 0.23511966 0.18419626 -3.2232288 0 886100 -3.2232309 -3.2232309 -0.0013710881 -0.026491813 -0.01660811 0.038986659 -3.2232309 0 886200 -3.223231 -3.223231 0.014977583 0.037862999 0.024846182 -0.017776431 -3.223231 0 886300 -3.223231 -3.223231 0.00064426258 0.0025879696 -0.00039654323 -0.00025863866 -3.223231 0 886400 -3.223231 -3.223231 0.0064032242 0.0078166517 0.0055685474 0.0058244735 -3.223231 0 886500 -3.223231 -3.223231 6.2561038e-05 0.0041580248 -0.0029071603 -0.0010631815 -3.223231 0 886600 -3.223231 -3.223231 -0.00083112627 -0.0027669185 0.0011549468 -0.00088140708 -3.223231 0 886657 -3.223231 -3.223231 -4.6839092e-06 3.320565e-05 -5.0200809e-05 2.9434306e-06 -3.223231 0 Loop time of 8.04846 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2229050433 -3.22323103391 -3.22323103391 Force two-norm initial, final = 0.0377323 1.28185e-07 Force max component initial, final = 0.036527 7.24036e-08 Final line search alpha, max atom move = 0.5 3.62018e-08 Iterations, force evaluations = 732 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2721 | 7.2721 | 7.2721 | 0.0 | 90.35 Neigh | 0.0077598 | 0.0077598 | 0.0077598 | 0.0 | 0.10 Comm | 0.16824 | 0.16824 | 0.16824 | 0.0 | 2.09 Output | 0.016532 | 0.016532 | 0.016532 | 0.0 | 0.21 Modify | 0.0018187 | 0.0018187 | 0.0018187 | 0.0 | 0.02 Other | | 0.582 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 886657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886657 -3.2259182 -3.2259182 -8.7562205 -0.7603898 0.58004693 -26.088319 -3.2259182 0 886700 -3.2262524 -3.2262524 -1.8581059 -3.2424698 -1.2425972 -1.0892506 -3.2262524 0 886800 -3.2262652 -3.2262652 0.36242098 0.26691788 0.65793548 0.16240958 -3.2262652 0 886900 -3.2262662 -3.2262662 0.089440829 0.07199482 0.21525046 -0.018922795 -3.2262662 0 887000 -3.2262663 -3.2262663 0.007325928 0.078509655 -0.0061880638 -0.050343808 -3.2262663 0 887100 -3.2262664 -3.2262664 -2.9783337e-05 0.001374725 0.0015706797 -0.0030347547 -3.2262664 0 887200 -3.2262664 -3.2262664 -2.9986531e-05 -0.00086068581 0.00042136966 0.00034935656 -3.2262664 0 887213 -3.2262664 -3.2262664 -1.3359961e-07 1.2487546e-05 2.5482325e-05 -3.837067e-05 -3.2262664 0 Loop time of 6.13447 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22591819697 -3.22626637945 -3.22626637945 Force two-norm initial, final = 0.0389316 9.42912e-08 Force max component initial, final = 0.037624 5.53412e-08 Final line search alpha, max atom move = 1 5.53412e-08 Iterations, force evaluations = 556 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5203 | 5.5203 | 5.5203 | 0.0 | 89.99 Neigh | 0.090749 | 0.090749 | 0.090749 | 0.0 | 1.48 Comm | 0.057186 | 0.057186 | 0.057186 | 0.0 | 0.93 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.00 Modify | 0.017523 | 0.017523 | 0.017523 | 0.0 | 0.29 Other | | 0.4485 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 887213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887213 -3.2289761 -3.2289761 -8.5916518 -1.7619974 1.2695225 -25.282481 -3.2289761 0 887300 -3.2292991 -3.2292991 -0.95322037 -1.1905141 -0.80639525 -0.86275179 -3.2292991 0 887400 -3.229303 -3.229303 -0.01192671 0.0053869561 -0.065346449 0.024179363 -3.229303 0 887500 -3.2293031 -3.2293031 0.081949054 0.070393871 0.066304551 0.10914874 -3.2293031 0 887600 -3.2293031 -3.2293031 0.0035758361 0.0055910468 0.002150048 0.0029864134 -3.2293031 0 887700 -3.2293031 -3.2293031 0.00069223439 0.00088562868 0.00055626063 0.00063481386 -3.2293031 0 887800 -3.2293031 -3.2293031 0.00018756194 0.00024112726 0.00018859695 0.0001329616 -3.2293031 0 887900 -3.2293031 -3.2293031 7.2190559e-05 0.00010944889 5.1758368e-05 5.5364417e-05 -3.2293031 0 887910 -3.2293031 -3.2293031 3.6287852e-05 5.5402665e-05 3.8114052e-05 1.5346838e-05 -3.2293031 0 Loop time of 7.69063 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2289761013 -3.22930312712 -3.22930312712 Force two-norm initial, final = 0.037857 2.10047e-07 Force max component initial, final = 0.0364393 7.9797e-08 Final line search alpha, max atom move = 1 7.9797e-08 Iterations, force evaluations = 697 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8374 | 6.8374 | 6.8374 | 0.0 | 88.91 Neigh | 0.022538 | 0.022538 | 0.022538 | 0.0 | 0.29 Comm | 0.21514 | 0.21514 | 0.21514 | 0.0 | 2.80 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.017847 | 0.017847 | 0.017847 | 0.0 | 0.23 Other | | 0.5974 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24972 ave 24972 max 24972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24972 Ave neighs/atom = 215.276 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 : 887910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887910 -3.2317857 -3.2317857 -7.6936351 -3.0229304 2.2550032 -22.312978 -3.2317857 0 888000 -3.2320251 -3.2320251 -0.32275223 -0.28293706 0.90949606 -1.5948157 -3.2320251 0 888100 -3.2320363 -3.2320363 0.33976926 0.88695252 0.39386548 -0.26151021 -3.2320363 0 888200 -3.232038 -3.232038 0.079244516 0.079662812 0.2832178 -0.12514706 -3.232038 0 888300 -3.2320384 -3.2320384 0.039398489 0.096324509 0.0019667813 0.019904178 -3.2320384 0 888400 -3.2320385 -3.2320385 0.030591091 -0.0097439844 0.03204516 0.069472098 -3.2320385 0 888477 -3.2320385 -3.2320385 -9.1516127e-05 2.903416e-05 -0.00029075783 -1.2824713e-05 -3.2320385 0 Loop time of 6.25996 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23178565922 -3.23203847342 -3.23203847342 Force two-norm initial, final = 0.0337571 5.38575e-07 Force max component initial, final = 0.0321412 4.1861e-07 Final line search alpha, max atom move = 1 4.1861e-07 Iterations, force evaluations = 567 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6212 | 5.6212 | 5.6212 | 0.0 | 89.80 Neigh | 0.059036 | 0.059036 | 0.059036 | 0.0 | 0.94 Comm | 0.18004 | 0.18004 | 0.18004 | 0.0 | 2.88 Output | 0.016471 | 0.016471 | 0.016471 | 0.0 | 0.26 Modify | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.02 Other | | 0.3819 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 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 : 888477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888477 -3.2339784 -3.2339784 -5.9257516 -4.3981989 3.5021927 -16.881249 -3.2339784 0 888500 -3.2341007 -3.2341007 0.23268701 2.1397172 -0.99284126 -0.44881491 -3.2341007 0 888600 -3.2341199 -3.2341199 -0.23773648 -0.32246307 -0.4141279 0.023381514 -3.2341199 0 888700 -3.234121 -3.234121 0.0015398248 0.061519012 -0.053081645 -0.003817893 -3.234121 0 888800 -3.234121 -3.234121 0.093974349 0.13521226 0.10634435 0.040366434 -3.234121 0 888900 -3.234121 -3.234121 0.033932134 0.052748976 0.039290015 0.0097574107 -3.234121 0 889000 -3.234121 -3.234121 -0.00034587322 -0.00058574196 -0.00090166703 0.00044978932 -3.234121 0 889018 -3.234121 -3.234121 -0.00011336833 -0.00012528012 -0.00016944287 -4.5382007e-05 -3.234121 0 Loop time of 5.98822 on 1 procs for 541 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23397839202 -3.23412100866 -3.23412100866 Force two-norm initial, final = 0.026489 3.21335e-07 Force max component initial, final = 0.0243056 2.43849e-07 Final line search alpha, max atom move = 1 2.43849e-07 Iterations, force evaluations = 541 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5758 | 5.5758 | 5.5758 | 0.0 | 93.11 Neigh | 0.021011 | 0.021011 | 0.021011 | 0.0 | 0.35 Comm | 0.10936 | 0.10936 | 0.10936 | 0.0 | 1.83 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.02 Other | | 0.2804 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 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 : 889018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889018 -3.2352315 -3.2352315 -3.3764302 -5.5698423 4.8500587 -9.4095069 -3.2352315 0 889100 -3.235275 -3.235275 -0.13807252 -0.18888233 -0.08111677 -0.14421846 -3.235275 0 889200 -3.2352757 -3.2352757 0.054380816 0.018840695 0.091825981 0.052475773 -3.2352757 0 889300 -3.2352757 -3.2352757 -0.004577463 -0.0090651343 -0.00070188183 -0.0039653729 -3.2352757 0 889400 -3.2352757 -3.2352757 -6.5556493e-05 0.00026270024 -0.00043861186 -2.0757858e-05 -3.2352757 0 889500 -3.2352757 -3.2352757 -3.0360254e-06 9.2689674e-06 -9.4946864e-06 -8.8823572e-06 -3.2352757 0 889548 -3.2352757 -3.2352757 -1.4051405e-08 -2.9210919e-08 -1.1868194e-08 -1.0751023e-09 -3.2352757 0 Loop time of 5.83772 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23523151913 -3.23527570344 -3.23527570344 Force two-norm initial, final = 0.0176309 6.00548e-11 Force max component initial, final = 0.0135433 4.20423e-11 Final line search alpha, max atom move = 1 4.20423e-11 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.251 | 5.251 | 5.251 | 0.0 | 89.95 Neigh | 0.003113 | 0.003113 | 0.003113 | 0.0 | 0.05 Comm | 0.15731 | 0.15731 | 0.15731 | 0.0 | 2.69 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.02 Other | | 0.4248 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889548 -3.2354341 -3.2354341 -0.54288693 -6.272428 5.9532364 -1.3094692 -3.2354341 0 889600 -3.2354369 -3.2354369 0.0037678056 0.032125951 -0.0099067369 -0.010915798 -3.2354369 0 889700 -3.235437 -3.235437 0.0014796092 0.0012524525 -8.0795445e-05 0.0032671704 -3.235437 0 889800 -3.235437 -3.235437 -0.00032996328 -0.00020838471 -0.00034307831 -0.00043842681 -3.235437 0 889900 -3.235437 -3.235437 -2.5542693e-06 3.2304222e-05 -5.421845e-05 1.425142e-05 -3.235437 0 889904 -3.235437 -3.235437 2.9780436e-07 -9.0501969e-07 1.1511086e-07 1.6833219e-06 -3.235437 0 Loop time of 3.93412 on 1 procs for 356 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 = -3.23543414617 -3.2354369574 -3.2354369574 Force two-norm initial, final = 0.0125975 2.3295e-08 Force max component initial, final = 0.0090264 5.66839e-09 Final line search alpha, max atom move = 0.5 2.83419e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5922 | 3.5922 | 3.5922 | 0.0 | 91.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083472 | 0.083472 | 0.083472 | 0.0 | 2.12 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.02 Other | | 0.2574 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889904 -3.2347566 -3.2347566 1.9764247 -6.338182 6.5229724 5.7444837 -3.2347566 0 890000 -3.2347737 -3.2347737 0.22458192 0.22648942 0.45947033 -0.012213987 -3.2347737 0 890100 -3.2347737 -3.2347737 -0.021589152 -0.039860702 -0.025882879 0.00097612362 -3.2347737 0 890200 -3.2347737 -3.2347737 0.0029124633 0.0047779072 0.0033496035 0.00060987918 -3.2347737 0 890300 -3.2347737 -3.2347737 0.00036464904 0.00022453247 5.7252903e-05 0.00081216176 -3.2347737 0 890400 -3.2347737 -3.2347737 6.8883017e-05 0.00010408296 3.0711123e-05 7.1854962e-05 -3.2347737 0 890500 -3.2347737 -3.2347737 4.5284572e-05 7.6000849e-05 1.1584492e-05 4.8268375e-05 -3.2347737 0 890526 -3.2347737 -3.2347737 3.4385319e-05 3.4556445e-05 4.1565219e-05 2.7034292e-05 -3.2347737 0 Loop time of 6.85128 on 1 procs for 622 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 = -3.23475662796 -3.23477374491 -3.23477374491 Force two-norm initial, final = 0.0156544 8.71803e-08 Force max component initial, final = 0.00938669 5.98062e-08 Final line search alpha, max atom move = 1 5.98062e-08 Iterations, force evaluations = 622 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2712 | 6.2712 | 6.2712 | 0.0 | 91.53 Neigh | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 0.02 Comm | 0.14566 | 0.14566 | 0.14566 | 0.0 | 2.13 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.0015407 | 0.0015407 | 0.0015407 | 0.0 | 0.02 Other | | 0.4311 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890526 -3.2335385 -3.2335385 3.6945615 -5.8602886 6.476249 10.467724 -3.2335385 0 890600 -3.233588 -3.233588 0.0024069413 -0.1064474 -0.076103977 0.1897722 -3.233588 0 890700 -3.2335885 -3.2335885 -0.047816466 -0.056935796 -0.064215725 -0.022297878 -3.2335885 0 890800 -3.2335885 -3.2335885 -0.032034439 -0.02169822 -0.014813176 -0.05959192 -3.2335885 0 890900 -3.2335885 -3.2335885 0.0013077443 0.0033320119 0.0014428327 -0.00085161178 -3.2335885 0 891000 -3.2335885 -3.2335885 3.1988783e-05 0.00024468787 0.00017219339 -0.00032091491 -3.2335885 0 891067 -3.2335885 -3.2335885 -1.8052718e-06 -2.6283736e-05 2.5800626e-05 -4.9327055e-06 -3.2335885 0 Loop time of 5.82182 on 1 procs for 541 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 = -3.23353847157 -3.23358846918 -3.23358846918 Force two-norm initial, final = 0.0200706 3.56812e-07 Force max component initial, final = 0.0150647 7.50911e-08 Final line search alpha, max atom move = 0.5 3.75456e-08 Iterations, force evaluations = 541 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3019 | 5.3019 | 5.3019 | 0.0 | 91.07 Neigh | 0.019479 | 0.019479 | 0.019479 | 0.0 | 0.33 Comm | 0.10938 | 0.10938 | 0.10938 | 0.0 | 1.88 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 0.02 Other | | 0.3895 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891067 -3.2321169 -3.2321169 4.4830518 -5.0505786 5.907833 12.591901 -3.2321169 0 891100 -3.2321825 -3.2321825 0.074411693 1.1764798 -2.1540821 1.2008373 -3.2321825 0 891200 -3.2321868 -3.2321868 -0.01279067 -0.048330404 -0.0099615423 0.019919936 -3.2321868 0 891300 -3.2321868 -3.2321868 -0.027412964 -0.010197342 -0.037276415 -0.034765135 -3.2321868 0 891400 -3.2321868 -3.2321868 1.0579836e-06 -0.000238621 0.0016529983 -0.0014112034 -3.2321868 0 891500 -3.2321868 -3.2321868 -1.2900549e-05 -1.4851491e-05 -2.5227688e-06 -2.1327387e-05 -3.2321868 0 891600 -3.2321868 -3.2321868 -2.1873817e-07 -1.1582307e-07 -2.7172658e-07 -2.6866486e-07 -3.2321868 0 891694 -3.2321868 -3.2321868 -1.1598171e-12 -2.8388475e-11 7.9132808e-11 -5.4223784e-11 -3.2321868 0 Loop time of 2.32352 on 1 procs for 627 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23211686743 -3.23218683152 -3.23218683152 Force two-norm initial, final = 0.0218928 1.60119e-13 Force max component initial, final = 0.0181251 1.13918e-13 Final line search alpha, max atom move = 1 1.13918e-13 Iterations, force evaluations = 627 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1318 | 2.1318 | 2.1318 | 0.0 | 91.75 Neigh | 0.019383 | 0.019383 | 0.019383 | 0.0 | 0.83 Comm | 0.047331 | 0.047331 | 0.047331 | 0.0 | 2.04 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0013273 | 0.0013273 | 0.0013273 | 0.0 | 0.06 Other | | 0.1234 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891694 -3.2307367 -3.2307367 4.4912557 -4.1042998 5.0186227 12.559444 -3.2307367 0 891700 -3.2307843 -3.2307843 1.2487296 -0.10058976 4.8612935 -1.014515 -3.2307843 0 891800 -3.2308051 -3.2308051 -0.39027213 -0.3991098 -0.48951276 -0.28219383 -3.2308051 0 891900 -3.2308056 -3.2308056 -0.013143259 0.0080666705 -0.031452578 -0.016043869 -3.2308056 0 892000 -3.2308056 -3.2308056 0.0052767923 0.020148529 0.0090608336 -0.013378986 -3.2308056 0 892100 -3.2308056 -3.2308056 4.6671087e-05 3.0510292e-06 1.9591431e-05 0.0001173708 -3.2308056 0 892106 -3.2308056 -3.2308056 -0.00021519628 -0.0011191011 -7.0904761e-05 0.00054441707 -3.2308056 0 Loop time of 0.8814 on 1 procs for 412 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23073671445 -3.23080558745 -3.23080558745 Force two-norm initial, final = 0.0209596 1.80214e-06 Force max component initial, final = 0.0180825 1.61182e-06 Final line search alpha, max atom move = 1 1.61182e-06 Iterations, force evaluations = 412 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.794 | 0.794 | 0.794 | 0.0 | 90.08 Neigh | 0.0047107 | 0.0047107 | 0.0047107 | 0.0 | 0.53 Comm | 0.021024 | 0.021024 | 0.021024 | 0.0 | 2.39 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.09 Other | | 0.06067 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 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 : 892106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892106 -3.2295465 -3.2295465 3.9704584 -3.1391318 3.9841369 11.06637 -3.2295465 0 892200 -3.2295998 -3.2295998 0.073792534 0.19783828 0.048080651 -0.024541327 -3.2295998 0 892300 -3.2295999 -3.2295999 -0.0049823832 -0.0098176426 0.015218919 -0.020348426 -3.2295999 0 892400 -3.2295999 -3.2295999 -0.0024855011 0.00073148218 -0.00023232154 -0.0079556641 -3.2295999 0 892468 -3.2295999 -3.2295999 5.2475193e-07 3.2335285e-05 4.9004508e-05 -7.9765537e-05 -3.2295999 0 Loop time of 0.766696 on 1 procs for 362 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22954654516 -3.22959990926 -3.22959990926 Force two-norm initial, final = 0.0180726 2.30145e-07 Force max component initial, final = 0.0159366 1.14866e-07 Final line search alpha, max atom move = 0.5 5.74328e-08 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69249 | 0.69249 | 0.69249 | 0.0 | 90.32 Neigh | 0.0030928 | 0.0030928 | 0.0030928 | 0.0 | 0.40 Comm | 0.017944 | 0.017944 | 0.017944 | 0.0 | 2.34 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.09 Other | | 0.05232 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 892468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892468 -3.2286273 -3.2286273 3.116628 -2.2257147 2.9126548 8.6629438 -3.2286273 0 892500 -3.2286579 -3.2286579 -0.70274477 -0.52611952 -0.71866197 -0.86345283 -3.2286579 0 892600 -3.2286602 -3.2286602 0.010970818 0.027174276 0.026015161 -0.020276983 -3.2286602 0 892700 -3.2286602 -3.2286602 -0.0086135701 -0.0066800855 -0.018491167 -0.00066945758 -3.2286602 0 892800 -3.2286602 -3.2286602 0.00054908451 0.0020085265 0.00043201519 -0.00079328817 -3.2286602 0 892823 -3.2286602 -3.2286602 -1.3092984e-07 -3.974516e-06 1.8648462e-06 1.7168803e-06 -3.2286602 0 Loop time of 0.753062 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 = -3.22862729983 -3.2286601805 -3.2286601805 Force two-norm initial, final = 0.0139738 1.93176e-07 Force max component initial, final = 0.0124782 3.97292e-08 Final line search alpha, max atom move = 0.5 1.98646e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68006 | 0.68006 | 0.68006 | 0.0 | 90.31 Neigh | 0.003113 | 0.003113 | 0.003113 | 0.0 | 0.41 Comm | 0.017668 | 0.017668 | 0.017668 | 0.0 | 2.35 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.09 Other | | 0.05134 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 892823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892823 -3.2280196 -3.2280196 2.0766664 -1.3900886 1.8588702 5.7612175 -3.2280196 0 892900 -3.2280343 -3.2280343 -0.12590458 -0.097371844 0.013372085 -0.29371398 -3.2280343 0 893000 -3.2280343 -3.2280343 0.0011964841 0.0039586418 -0.002906217 0.0025370276 -3.2280343 0 893100 -3.2280343 -3.2280343 5.2946513e-05 0.00014971974 -2.800227e-05 3.7122071e-05 -3.2280343 0 893139 -3.2280343 -3.2280343 -4.8062029e-06 -3.5809934e-06 -5.4819117e-06 -5.3557036e-06 -3.2280343 0 Loop time of 0.66823 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.22801958778 -3.22803430926 -3.22803430926 Force two-norm initial, final = 0.00923089 2.91748e-08 Force max component initial, final = 0.00829993 7.89838e-09 Final line search alpha, max atom move = 0.5 3.94919e-09 Iterations, force evaluations = 316 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60507 | 0.60507 | 0.60507 | 0.0 | 90.55 Neigh | 0.001528 | 0.001528 | 0.001528 | 0.0 | 0.23 Comm | 0.015521 | 0.015521 | 0.015521 | 0.0 | 2.32 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.09 Other | | 0.04537 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893139 -3.2277416 -3.2277416 0.960747 -0.61267265 0.84156218 2.6533515 -3.2277416 0 893200 -3.2277447 -3.2277447 -0.13913564 -0.23229331 -0.059927103 -0.1251865 -3.2277447 0 893300 -3.2277448 -3.2277448 0.0012424714 0.0012421934 0.0035063468 -0.0010211259 -3.2277448 0 893400 -3.2277448 -3.2277448 0.0046594451 0.003719039 0.0046556053 0.0056036909 -3.2277448 0 893470 -3.2277448 -3.2277448 0.00010866852 -2.095553e-05 0.00025689794 9.0063159e-05 -3.2277448 0 Loop time of 0.698584 on 1 procs for 331 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22774161382 -3.22774478998 -3.22774478998 Force two-norm initial, final = 0.00423738 4.01004e-07 Force max component initial, final = 0.00382302 3.70164e-07 Final line search alpha, max atom move = 1 3.70164e-07 Iterations, force evaluations = 331 661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63398 | 0.63398 | 0.63398 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016091 | 0.016091 | 0.016091 | 0.0 | 2.30 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.09 Other | | 0.04775 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893470 -3.2277996 -3.2277996 -0.18054799 0.11943652 -0.15149345 -0.50958705 -3.2277996 0 893500 -3.2277997 -3.2277997 -0.036435298 -0.061443833 -0.016460015 -0.031402046 -3.2277997 0 893600 -3.2277997 -3.2277997 0.00097875378 -0.0012302805 0.0024000622 0.0017664797 -3.2277997 0 893700 -3.2277997 -3.2277997 0.00062483662 0.0013820946 0.0010383278 -0.00054591251 -3.2277997 0 893785 -3.2277997 -3.2277997 -5.3112348e-06 -1.317948e-05 -1.2419005e-06 -1.5123234e-06 -3.2277997 0 Loop time of 0.860948 on 1 procs for 315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22779958209 -3.22779969178 -3.22779969178 Force two-norm initial, final = 0.000807331 2.29223e-08 Force max component initial, final = 0.000734268 1.89902e-08 Final line search alpha, max atom move = 1 1.89902e-08 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72506 | 0.72506 | 0.72506 | 0.0 | 84.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031878 | 0.031878 | 0.031878 | 0.0 | 3.70 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.07 Other | | 0.1032 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24965 ave 24965 max 24965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24965 Ave neighs/atom = 215.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893785 -3.2281919 -3.2281919 -1.2736672 0.82588631 -1.0958814 -3.5510065 -3.2281919 0 893800 -3.2281971 -3.2281971 0.13274555 -0.11493013 1.3605357 -0.84736893 -3.2281971 0 893900 -3.2281977 -3.2281977 0.0083148093 0.00062904614 0.0018996679 0.022415714 -3.2281977 0 894000 -3.2281977 -3.2281977 -0.0029175309 0.00096745195 -0.005791716 -0.0039283287 -3.2281977 0 894100 -3.2281977 -3.2281977 5.1598706e-05 0.00097907388 -0.00038116818 -0.00044310958 -3.2281977 0 894200 -3.2281977 -3.2281977 4.2137839e-06 -1.5028898e-06 -3.6849157e-06 1.7829157e-05 -3.2281977 0 894300 -3.2281977 -3.2281977 1.7450879e-06 4.6609813e-06 5.9693726e-06 -5.3950903e-06 -3.2281977 0 894400 -3.2281977 -3.2281977 -1.8241812e-07 -2.4988749e-07 -2.3877743e-07 -5.8589453e-08 -3.2281977 0 894500 -3.2281977 -3.2281977 8.6250945e-09 2.627132e-08 -3.0387021e-08 2.9990984e-08 -3.2281977 0 894512 -3.2281977 -3.2281977 2.0046781e-08 4.6795167e-08 3.1455885e-10 1.3030617e-08 -3.2281977 0 Loop time of 2.05696 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 = energy tolerance Energy initial, next-to-last, final = -3.22819190143 -3.22819769625 -3.22819769625 Force two-norm initial, final = 0.00565723 7.26622e-11 Force max component initial, final = 0.00511662 6.74206e-11 Final line search alpha, max atom move = 1 6.74206e-11 Iterations, force evaluations = 727 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8737 | 1.8737 | 1.8737 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043851 | 0.043851 | 0.043851 | 0.0 | 2.13 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.02 Modify | 0.0096612 | 0.0096612 | 0.0096612 | 0.0 | 0.47 Other | | 0.1294 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894512 -3.2289079 -3.2289079 -2.3085731 1.5536946 -2.0437563 -6.4356576 -3.2289079 0 894600 -3.228927 -3.228927 -0.032687927 0.056639504 -0.037968822 -0.11673446 -3.228927 0 894700 -3.2289272 -3.2289272 0.0029720256 -0.0061260942 0.034537501 -0.01949533 -3.2289272 0 894800 -3.2289272 -3.2289272 0.00033500311 0.0020047797 -0.00078063605 -0.00021913436 -3.2289272 0 894867 -3.2289272 -3.2289272 3.0363516e-09 -4.6120936e-08 -1.620197e-06 1.675427e-06 -3.2289272 0 Loop time of 1.01216 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 = -3.22890793846 -3.22892717474 -3.22892717474 Force two-norm initial, final = 0.0102927 1.50752e-07 Force max component initial, final = 0.00927239 2.70077e-08 Final line search alpha, max atom move = 0.5 1.35039e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89154 | 0.89154 | 0.89154 | 0.0 | 88.08 Neigh | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 0.15 Comm | 0.017675 | 0.017675 | 0.017675 | 0.0 | 1.75 Output | 0.0083067 | 0.0083067 | 0.0083067 | 0.0 | 0.82 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.07 Other | | 0.09237 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894867 -3.2299216 -3.2299216 -3.2019778 2.307444 -2.9812751 -8.9321022 -3.2299216 0 894900 -3.2299547 -3.2299547 0.28776497 0.17156104 1.3661381 -0.6744042 -3.2299547 0 895000 -3.2299586 -3.2299586 0.13395619 0.14976802 0.30029732 -0.048196758 -3.2299586 0 895100 -3.2299592 -3.2299592 0.058061594 0.086933758 0.092392444 -0.0051414208 -3.2299592 0 895200 -3.2299593 -3.2299593 0.03331637 0.061380632 0.045307922 -0.0067394452 -3.2299593 0 895300 -3.2299593 -3.2299593 0.0080547451 -0.014430387 0.0026577873 0.035936835 -3.2299593 0 895400 -3.2299593 -3.2299593 0.0096258317 0.0041364484 0.015422079 0.0093189675 -3.2299593 0 895500 -3.2299593 -3.2299593 0.00031269459 0.00094945316 -1.0499452e-05 -8.6994269e-07 -3.2299593 0 895600 -3.2299593 -3.2299593 0.00078627261 0.0011398459 0.0019672466 -0.00074827461 -3.2299593 0 895700 -3.2299593 -3.2299593 2.5166135e-05 6.8060177e-05 2.1568489e-05 -1.4130261e-05 -3.2299593 0 895800 -3.2299593 -3.2299593 1.9077822e-05 8.1739728e-05 -6.8134515e-05 4.3628253e-05 -3.2299593 0 895900 -3.2299593 -3.2299593 2.7642096e-06 -6.882648e-06 8.3641294e-07 1.4338864e-05 -3.2299593 0 896000 -3.2299593 -3.2299593 1.7300869e-07 1.4442869e-07 2.1975735e-07 1.5484003e-07 -3.2299593 0 896030 -3.2299593 -3.2299593 1.0201942e-07 -2.3460172e-07 2.9971465e-07 2.4094533e-07 -3.2299593 0 Loop time of 4.59503 on 1 procs for 1163 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22992160229 -3.22995927654 -3.22995927654 Force two-norm initial, final = 0.0143975 6.52837e-10 Force max component initial, final = 0.0128675 4.31697e-10 Final line search alpha, max atom move = 1 4.31697e-10 Iterations, force evaluations = 1163 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1484 | 4.1484 | 4.1484 | 0.0 | 90.28 Neigh | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.03 Comm | 0.17276 | 0.17276 | 0.17276 | 0.0 | 3.76 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.01 Modify | 0.010513 | 0.010513 | 0.010513 | 0.0 | 0.23 Other | | 0.2613 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896030 -3.2311795 -3.2311795 -3.8812038 3.1002858 -3.9068601 -10.837037 -3.2311795 0 896100 -3.231232 -3.231232 -0.11933338 0.13155051 -0.6665261 0.17697544 -3.231232 0 896200 -3.2312354 -3.2312354 -0.34681514 -0.18618067 -0.37305809 -0.48120666 -3.2312354 0 896300 -3.2312357 -3.2312357 -0.06156289 -0.082259812 -0.025222909 -0.077205948 -3.2312357 0 896400 -3.2312357 -3.2312357 0.0022700394 0.013396654 -0.004118786 -0.0024677502 -3.2312357 0 896500 -3.2312357 -3.2312357 -0.0047539241 0.016988535 -0.007323573 -0.023926734 -3.2312357 0 896600 -3.2312357 -3.2312357 -0.00046377978 -0.0010676268 0.00032481406 -0.00064852659 -3.2312357 0 896700 -3.2312357 -3.2312357 9.9396966e-06 5.854163e-06 2.6342668e-05 -2.3777409e-06 -3.2312357 0 896722 -3.2312357 -3.2312357 -1.1911136e-05 -9.0089867e-06 -4.135549e-06 -2.2588873e-05 -3.2312357 0 Loop time of 5.36071 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23117947004 -3.23123574613 -3.23123574613 Force two-norm initial, final = 0.017704 3.5694e-08 Force max component initial, final = 0.0156087 3.25365e-08 Final line search alpha, max atom move = 1 3.25365e-08 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7804 | 4.7804 | 4.7804 | 0.0 | 89.18 Neigh | 0.006201 | 0.006201 | 0.006201 | 0.0 | 0.12 Comm | 0.13286 | 0.13286 | 0.13286 | 0.0 | 2.48 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.03 Other | | 0.4394 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 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 : 896722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896722 -3.2325812 -3.2325812 -4.1992384 3.9610775 -4.7824449 -11.776348 -3.2325812 0 896800 -3.2326447 -3.2326447 -0.37871648 -1.1469751 -0.20605687 0.21688252 -3.2326447 0 896900 -3.2326481 -3.2326481 0.019484557 0.35269014 -0.18576823 -0.10846824 -3.2326481 0 897000 -3.2326485 -3.2326485 -0.0033962498 -0.083152433 0.067661042 0.0053026409 -3.2326485 0 897100 -3.2326486 -3.2326486 0.00051441204 0.017778622 -0.00078037929 -0.015455006 -3.2326486 0 897200 -3.2326486 -3.2326486 0.0022303652 0.0057872387 -0.006840878 0.0077447348 -3.2326486 0 897300 -3.2326486 -3.2326486 -0.01092737 -0.003894492 -0.014749455 -0.014138164 -3.2326486 0 897400 -3.2326486 -3.2326486 2.7851034e-05 7.666856e-05 3.1093651e-06 3.7751757e-06 -3.2326486 0 897432 -3.2326486 -3.2326486 -6.1948501e-08 2.1828313e-08 3.1315938e-07 -5.208332e-07 -3.2326486 0 Loop time of 7.76694 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 = -3.23258116902 -3.23264859989 -3.23264859989 Force two-norm initial, final = 0.019732 1.45136e-08 Force max component initial, final = 0.0169578 3.15885e-09 Final line search alpha, max atom move = 0.5 1.57942e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9575 | 6.9575 | 6.9575 | 0.0 | 89.58 Neigh | 0.071279 | 0.071279 | 0.071279 | 0.0 | 0.92 Comm | 0.1059 | 0.1059 | 0.1059 | 0.0 | 1.36 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0017145 | 0.0017145 | 0.0017145 | 0.0 | 0.02 Other | | 0.6303 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 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 : 897432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897432 -3.2339559 -3.2339559 -4.0071631 4.8139671 -5.5496788 -11.285778 -3.2339559 0 897500 -3.2340145 -3.2340145 -0.48361783 -0.52638441 -1.0251461 0.10067701 -3.2340145 0 897600 -3.234018 -3.234018 -0.17916333 0.12530334 -0.11153691 -0.55125642 -3.234018 0 897700 -3.2340186 -3.2340186 -0.007549588 -0.12122445 0.095509713 0.0030659781 -3.2340186 0 897800 -3.2340186 -3.2340186 0.0011496522 -0.0007507318 0.0089069118 -0.0047072233 -3.2340186 0 897900 -3.2340186 -3.2340186 0.00062684748 -0.0012368341 0.0053211226 -0.0022037461 -3.2340186 0 898000 -3.2340186 -3.2340186 5.9984027e-05 -0.00015109285 0.00035884751 -2.7802574e-05 -3.2340186 0 898021 -3.2340186 -3.2340186 -1.2054167e-05 -2.7233598e-05 9.7944474e-06 -1.8723352e-05 -3.2340186 0 Loop time of 6.41897 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23395588493 -3.23401861986 -3.23401861986 Force two-norm initial, final = 0.0199044 5.15117e-08 Force max component initial, final = 0.0162476 3.91904e-08 Final line search alpha, max atom move = 1 3.91904e-08 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8348 | 5.8348 | 5.8348 | 0.0 | 90.90 Neigh | 0.02246 | 0.02246 | 0.02246 | 0.0 | 0.35 Comm | 0.11145 | 0.11145 | 0.11145 | 0.0 | 1.74 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.02 Other | | 0.4486 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898021 -3.2350447 -3.2350447 -3.0639881 5.6281877 -6.0766132 -8.7435388 -3.2350447 0 898100 -3.2350821 -3.2350821 0.30885442 -0.16899869 0.97080146 0.12476049 -3.2350821 0 898200 -3.2350833 -3.2350833 -0.061233063 -0.24871556 0.011386757 0.053629615 -3.2350833 0 898300 -3.2350833 -3.2350833 0.015417731 0.01103774 -0.0035579858 0.03877344 -3.2350833 0 898400 -3.2350833 -3.2350833 -0.014169948 -0.018423915 -0.018802024 -0.0052839037 -3.2350833 0 898500 -3.2350833 -3.2350833 -0.00015335168 -0.0072612812 -0.007136141 0.013937367 -3.2350833 0 898600 -3.2350833 -3.2350833 0.000509362 0.00032212238 0.00034754216 0.00085842147 -3.2350833 0 898700 -3.2350833 -3.2350833 4.8079075e-05 7.4971847e-05 7.2098022e-05 -2.8326453e-06 -3.2350833 0 898727 -3.2350833 -3.2350833 9.1793595e-09 3.6212713e-06 -3.6987704e-06 1.0503719e-07 -3.2350833 0 Loop time of 7.75339 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 = -3.23504470689 -3.23508332943 -3.23508332943 Force two-norm initial, final = 0.0176891 1.09575e-08 Force max component initial, final = 0.0125849 5.32388e-09 Final line search alpha, max atom move = 0.5 2.66194e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9882 | 6.9882 | 6.9882 | 0.0 | 90.13 Neigh | 0.039672 | 0.039672 | 0.039672 | 0.0 | 0.51 Comm | 0.17049 | 0.17049 | 0.17049 | 0.0 | 2.20 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0017014 | 0.0017014 | 0.0017014 | 0.0 | 0.02 Other | | 0.553 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25015 ave 25015 max 25015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25015 Ave neighs/atom = 215.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898727 -3.2355174 -3.2355174 -1.2376133 6.1934421 -6.2186651 -3.6876167 -3.2355174 0 898800 -3.235526 -3.235526 0.02638439 0.086908723 0.04861451 -0.056370063 -3.235526 0 898900 -3.2355261 -3.2355261 0.044493964 0.059251198 0.036559683 0.037671011 -3.2355261 0 899000 -3.2355261 -3.2355261 0.0014377206 -0.0026347194 0.0010508339 0.0058970474 -3.2355261 0 899100 -3.2355261 -3.2355261 0.00040212145 0.0018090355 0.00092324021 -0.0015259114 -3.2355261 0 899128 -3.2355261 -3.2355261 -5.3179381e-05 3.2800969e-05 -0.00036018732 0.0001678482 -3.2355261 0 Loop time of 4.32632 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23551742796 -3.23552605421 -3.23552605421 Force two-norm initial, final = 0.0137814 5.99845e-07 Force max component initial, final = 0.00894928 5.18429e-07 Final line search alpha, max atom move = 1 5.18429e-07 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0096 | 4.0096 | 4.0096 | 0.0 | 92.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1056 | 0.1056 | 0.1056 | 0.0 | 2.44 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.02 Other | | 0.21 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899128 -3.2350612 -3.2350612 1.4410852 6.3125281 -5.8441486 3.854876 -3.2350612 0 899200 -3.2350698 -3.2350698 -0.16172361 -0.38555616 -0.17805737 0.078442697 -3.2350698 0 899300 -3.2350698 -3.2350698 -0.0086980717 -0.010367117 0.0026583628 -0.018385461 -3.2350698 0 899400 -3.2350698 -3.2350698 -0.00030286289 2.7204085e-05 -0.00043022276 -0.00050556999 -3.2350698 0 899483 -3.2350698 -3.2350698 -9.4887125e-09 -2.245524e-07 4.1186052e-07 -2.1577425e-07 -3.2350698 0 Loop time of 3.81203 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 = -3.23506116574 -3.23506979212 -3.23506979212 Force two-norm initial, final = 0.0136549 1.92546e-08 Force max component initial, final = 0.00908378 3.85445e-09 Final line search alpha, max atom move = 0.5 1.92723e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4768 | 3.4768 | 3.4768 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082853 | 0.082853 | 0.082853 | 0.0 | 2.17 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.02 Other | | 0.2515 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899483 -3.2335368 -3.2335368 4.5846914 5.8032005 -4.9447023 12.895576 -3.2335368 0 899500 -3.2336025 -3.2336025 1.7625913 2.7057688 1.7281083 0.85389673 -3.2336025 0 899600 -3.2336107 -3.2336107 0.00067639507 0.067230272 -0.005906596 -0.059294491 -3.2336107 0 899700 -3.2336107 -3.2336107 -0.042249307 -0.03867175 -0.082506874 -0.0055692973 -3.2336107 0 899800 -3.2336107 -3.2336107 0.017191419 0.011099818 0.020142244 0.020332196 -3.2336107 0 899900 -3.2336107 -3.2336107 0.0010940772 -0.0053699344 0.0030304219 0.0056217441 -3.2336107 0 900000 -3.2336107 -3.2336107 0.001582938 0.001936553 0.00096121484 0.0018510462 -3.2336107 0 900100 -3.2336107 -3.2336107 5.8124959e-06 1.184161e-05 6.2675473e-06 -6.7167018e-07 -3.2336107 0 900189 -3.2336107 -3.2336107 1.7885074e-09 1.8224116e-08 -9.1957895e-09 -3.6628048e-09 -3.2336107 0 Loop time of 7.66496 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 = -3.23353682295 -3.23361074611 -3.23361074611 Force two-norm initial, final = 0.0221825 4.07399e-10 Force max component initial, final = 0.0185582 7.45857e-11 Final line search alpha, max atom move = 0.5 3.72929e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0224 | 7.0224 | 7.0224 | 0.0 | 91.62 Neigh | 0.035571 | 0.035571 | 0.035571 | 0.0 | 0.46 Comm | 0.1988 | 0.1988 | 0.1988 | 0.0 | 2.59 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0017343 | 0.0017343 | 0.0017343 | 0.0 | 0.02 Other | | 0.4062 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900189 -3.2310933 -3.2310933 7.5164415 4.6913484 -3.7106358 21.568612 -3.2310933 0 900200 -3.2312512 -3.2312512 -0.91280359 -0.55356969 -0.89259531 -1.2922458 -3.2312512 0 900300 -3.2312873 -3.2312873 0.1290818 -0.095454419 0.36778402 0.11491581 -3.2312873 0 900400 -3.2312881 -3.2312881 -0.035703394 0.1616959 -0.33312321 0.064317138 -3.2312881 0 900500 -3.2312885 -3.2312885 -0.088631642 -0.11216537 0.02936286 -0.18309241 -3.2312885 0 900600 -3.2312888 -3.2312888 0.05909591 0.1503355 0.035445253 -0.0084930244 -3.2312888 0 900700 -3.2312889 -3.2312889 -0.00120277 -0.030734385 -0.0038632479 0.030989323 -3.2312889 0 900800 -3.2312889 -3.2312889 -0.0061295829 0.0013939827 -0.00039085996 -0.019391871 -3.2312889 0 900900 -3.2312889 -3.2312889 -0.00015400122 -0.00021162396 -0.0002974152 4.7035517e-05 -3.2312889 0 901000 -3.2312889 -3.2312889 1.9669233e-06 -1.0710508e-05 -2.2738991e-05 3.9350269e-05 -3.2312889 0 901001 -3.2312889 -3.2312889 1.9669233e-06 -1.0710508e-05 -2.2738991e-05 3.9350269e-05 -3.2312889 0 Loop time of 8.87567 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23109326063 -3.23128886563 -3.23128886563 Force two-norm initial, final = 0.0333662 8.97974e-08 Force max component initial, final = 0.0310466 5.66358e-08 Final line search alpha, max atom move = 0.5 2.83179e-08 Iterations, force evaluations = 812 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0474 | 8.0474 | 8.0474 | 0.0 | 90.67 Neigh | 0.020931 | 0.020931 | 0.020931 | 0.0 | 0.24 Comm | 0.2257 | 0.2257 | 0.2257 | 0.0 | 2.54 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0020363 | 0.0020363 | 0.0020363 | 0.0 | 0.02 Other | | 0.5793 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901001 -3.2281013 -3.2281013 9.6128413 3.2169956 -2.4556566 28.077185 -3.2281013 0 901100 -3.2284154 -3.2284154 -0.28144443 0.20828134 -0.4610232 -0.59159142 -3.2284154 0 901200 -3.2284186 -3.2284186 -0.051261914 0.03811867 -0.03745207 -0.15445234 -3.2284186 0 901300 -3.2284192 -3.2284192 -0.034036418 -0.067153447 0.061169807 -0.096125615 -3.2284192 0 901400 -3.2284193 -3.2284193 0.0020981215 0.0040980402 0.0094657292 -0.0072694049 -3.2284193 0 901500 -3.2284193 -3.2284193 -0.00019685914 -0.00016792681 -0.00013285541 -0.00028979519 -3.2284193 0 901524 -3.2284193 -3.2284193 -0.00027758567 -0.00014683534 -7.8228474e-05 -0.0006076932 -3.2284193 0 Loop time of 5.74251 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22810130592 -3.22841934653 -3.22841934653 Force two-norm initial, final = 0.0423439 9.41262e-07 Force max component initial, final = 0.0404306 8.74965e-07 Final line search alpha, max atom move = 1 8.74965e-07 Iterations, force evaluations = 523 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2595 | 5.2595 | 5.2595 | 0.0 | 91.59 Neigh | 0.022402 | 0.022402 | 0.022402 | 0.0 | 0.39 Comm | 0.12869 | 0.12869 | 0.12869 | 0.0 | 2.24 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.02 Other | | 0.3305 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901524 -3.2249604 -3.2249604 10.6193 1.7455892 -1.410572 31.522883 -3.2249604 0 901600 -3.2253492 -3.2253492 -0.005956853 0.029825342 0.033582212 -0.081278112 -3.2253492 0 901700 -3.2253502 -3.2253502 0.05165463 0.078997413 -0.082848509 0.15881499 -3.2253502 0 901800 -3.2253502 -3.2253502 -0.00020725569 0.0027927827 -0.00045530334 -0.0029592464 -3.2253502 0 901900 -3.2253502 -3.2253502 9.7005769e-05 0.0001162891 -8.9964161e-05 0.00026469236 -3.2253502 0 902000 -3.2253502 -3.2253502 -0.00013877787 -8.785292e-05 8.1528114e-05 -0.00041000879 -3.2253502 0 902100 -3.2253502 -3.2253502 6.3861109e-06 2.9125586e-07 1.0174884e-05 8.6921927e-06 -3.2253502 0 902119 -3.2253502 -3.2253502 -4.3748648e-06 -4.3092243e-06 -5.072616e-06 -3.7427539e-06 -3.2253502 0 Loop time of 6.44159 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 = -3.22496038159 -3.22535021664 -3.22535021664 Force two-norm initial, final = 0.0471702 1.10745e-08 Force max component initial, final = 0.0454151 7.31222e-09 Final line search alpha, max atom move = 1 7.31222e-09 Iterations, force evaluations = 595 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9971 | 5.9971 | 5.9971 | 0.0 | 93.10 Neigh | 0.0061164 | 0.0061164 | 0.0061164 | 0.0 | 0.09 Comm | 0.11204 | 0.11204 | 0.11204 | 0.0 | 1.74 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0014305 | 0.0014305 | 0.0014305 | 0.0 | 0.02 Other | | 0.3247 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 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 : 902119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902119 -3.2219565 -3.2219565 10.677119 0.55180006 -0.65243926 32.131996 -3.2219565 0 902200 -3.2223519 -3.2223519 -0.94356626 -1.9802672 0.88128665 -1.7317182 -3.2223519 0 902300 -3.2223553 -3.2223553 -0.0039600511 0.010787913 -0.030697211 0.0080291452 -3.2223553 0 902400 -3.2223554 -3.2223554 0.0096029523 0.0048780373 0.015725893 0.0082049267 -3.2223554 0 902500 -3.2223554 -3.2223554 -0.0019128852 -0.0068681703 0.00050423124 0.00062528346 -3.2223554 0 902600 -3.2223554 -3.2223554 -0.00077830346 2.0417686e-05 -0.0013008194 -0.0010545087 -3.2223554 0 902700 -3.2223554 -3.2223554 0.00033658562 0.0012196039 -0.00019996743 -9.8796105e-06 -3.2223554 0 902719 -3.2223554 -3.2223554 -2.8089668e-05 0.00030550446 0.00047215766 -0.00086193112 -3.2223554 0 Loop time of 6.46029 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22195646621 -3.22235535421 -3.22235535421 Force two-norm initial, final = 0.0479546 1.50303e-06 Force max component initial, final = 0.0463198 1.24244e-06 Final line search alpha, max atom move = 1 1.24244e-06 Iterations, force evaluations = 600 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8792 | 5.8792 | 5.8792 | 0.0 | 91.01 Neigh | 0.0046091 | 0.0046091 | 0.0046091 | 0.0 | 0.07 Comm | 0.17687 | 0.17687 | 0.17687 | 0.0 | 2.74 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 0.02 Other | | 0.3979 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 902719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902719 -3.2192431 -3.2192431 10.054222 -0.28138811 -0.19060084 30.634653 -3.2192431 0 902800 -3.2196032 -3.2196032 -0.53569944 -0.80784307 0.12662383 -0.92587907 -3.2196032 0 902900 -3.2196043 -3.2196043 -0.044870055 -0.27005547 0.18228965 -0.04684434 -3.2196043 0 903000 -3.2196044 -3.2196044 0.024702111 0.024991387 -0.013742246 0.062857192 -3.2196044 0 903100 -3.2196044 -3.2196044 -0.012109381 -0.016843005 0.0059236047 -0.025408741 -3.2196044 0 903200 -3.2196044 -3.2196044 0.0044336767 0.0075223793 0.0033787171 0.0023999335 -3.2196044 0 903300 -3.2196044 -3.2196044 1.0875785e-07 -5.1843048e-06 -4.4998458e-06 1.0010424e-05 -3.2196044 0 903400 -3.2196044 -3.2196044 -6.4363237e-07 -7.7539411e-07 -2.8717679e-07 -8.6832621e-07 -3.2196044 0 903425 -3.2196044 -3.2196044 -4.4466537e-11 -7.946468e-09 6.6740721e-09 1.1389962e-09 -3.2196044 0 Loop time of 7.627 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21924305825 -3.2196044493 -3.2196044493 Force two-norm initial, final = 0.0456835 6.89332e-11 Force max component initial, final = 0.0441889 1.70844e-11 Final line search alpha, max atom move = 0.5 8.5422e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9021 | 6.9021 | 6.9021 | 0.0 | 90.50 Neigh | 0.020894 | 0.020894 | 0.020894 | 0.0 | 0.27 Comm | 0.19855 | 0.19855 | 0.19855 | 0.0 | 2.60 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0016725 | 0.0016725 | 0.0016725 | 0.0 | 0.02 Other | | 0.5035 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 903425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903425 -3.2168797 -3.2168797 9.0678305 -0.77395155 0.08049016 27.896953 -3.2168797 0 903500 -3.217174 -3.217174 0.22669812 -0.43893573 1.4556854 -0.33665527 -3.217174 0 903600 -3.2171802 -3.2171802 -0.079766208 -0.017868085 -0.1793547 -0.042075838 -3.2171802 0 903700 -3.2171805 -3.2171805 0.11247451 0.13149289 0.12694221 0.078988423 -3.2171805 0 903800 -3.2171806 -3.2171806 -0.0084121126 0.0042369444 -0.011507144 -0.017966138 -3.2171806 0 903900 -3.2171806 -3.2171806 0.063668771 0.047033552 0.089987441 0.053985319 -3.2171806 0 904000 -3.2171806 -3.2171806 -4.0566065e-05 -7.4041504e-05 -1.3577708e-05 -3.4078982e-05 -3.2171806 0 904100 -3.2171806 -3.2171806 5.6686401e-05 -4.2780367e-05 0.00010487221 0.00010796736 -3.2171806 0 904200 -3.2171806 -3.2171806 -7.1094097e-07 -4.4965311e-06 1.2800079e-06 1.0837002e-06 -3.2171806 0 904300 -3.2171806 -3.2171806 1.4060356e-06 2.3960104e-06 5.1268747e-07 1.3094091e-06 -3.2171806 0 904390 -3.2171806 -3.2171806 1.1469637e-07 -1.0937859e-07 3.1953692e-07 1.3393078e-07 -3.2171806 0 Loop time of 10.4895 on 1 procs for 965 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21687965329 -3.21718057391 -3.21718057391 Force two-norm initial, final = 0.0415933 5.58196e-10 Force max component initial, final = 0.040265 4.61444e-10 Final line search alpha, max atom move = 1 4.61444e-10 Iterations, force evaluations = 965 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4981 | 9.4981 | 9.4981 | 0.0 | 90.55 Neigh | 0.020874 | 0.020874 | 0.020874 | 0.0 | 0.20 Comm | 0.27755 | 0.27755 | 0.27755 | 0.0 | 2.65 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.0024412 | 0.0024412 | 0.0024412 | 0.0 | 0.02 Other | | 0.6902 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 904390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904390 -3.2175464 -3.2175464 -1.2494809 -0.28659958 0.41467022 -3.8765132 -3.2175464 0 904400 -3.2175517 -3.2175517 -0.1069354 -0.07860767 -0.11150268 -0.13069586 -3.2175517 0 904500 -3.217553 -3.217553 0.044942111 0.021264305 -0.027791808 0.14135383 -3.217553 0 904600 -3.2175531 -3.2175531 0.029810485 -0.00069941582 0.07634011 0.01379076 -3.2175531 0 904700 -3.2175531 -3.2175531 0.012510469 0.016313957 0.023435111 -0.0022176625 -3.2175531 0 904800 -3.2175532 -3.2175532 0.00046847742 0.00092261639 0.00072200982 -0.00023919396 -3.2175532 0 904900 -3.2175532 -3.2175532 -4.1795271e-06 0.00050674151 0.00015300979 -0.00067228989 -3.2175532 0 905000 -3.2175532 -3.2175532 -6.096591e-08 1.8789142e-06 1.5788341e-06 -3.640646e-06 -3.2175532 0 905100 -3.2175532 -3.2175532 -4.8949618e-09 -4.2748726e-10 1.819652e-08 -3.2453918e-08 -3.2175532 0 Loop time of 7.66986 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 = -3.21754638029 -3.21755315282 -3.21755315282 Force two-norm initial, final = 0.00582162 2.02704e-10 Force max component initial, final = 0.00559848 4.68701e-11 Final line search alpha, max atom move = 0.5 2.34351e-11 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9325 | 6.9325 | 6.9325 | 0.0 | 90.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18624 | 0.18624 | 0.18624 | 0.0 | 2.43 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.01797 | 0.01797 | 0.01797 | 0.0 | 0.23 Other | | 0.5328 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905100 -3.2152433 -3.2152433 7.8626392 -1.0616518 0.28003468 24.369535 -3.2152433 0 905200 -3.2154749 -3.2154749 0.13076642 0.60031856 -0.19668075 -0.011338565 -3.2154749 0 905300 -3.215476 -3.215476 -0.061045944 -0.084467716 -0.073940806 -0.02472931 -3.215476 0 905400 -3.215476 -3.215476 0.075697325 0.050146934 0.095430475 0.081514565 -3.215476 0 905500 -3.215476 -3.215476 -4.2368662e-05 3.7116095e-05 -8.7945301e-05 -7.6276781e-05 -3.215476 0 905600 -3.215476 -3.215476 0.00013009055 8.3824306e-05 -3.4164913e-05 0.00034061224 -3.215476 0 905700 -3.215476 -3.215476 0.00012709558 7.3023891e-05 0.00019803535 0.00011022752 -3.215476 0 905800 -3.215476 -3.215476 1.843327e-07 2.2971178e-06 6.2072343e-07 -2.3648432e-06 -3.215476 0 905802 -3.215476 -3.215476 -3.4040035e-07 -7.3381274e-07 -2.791342e-08 -2.5947488e-07 -3.215476 0 Loop time of 7.64564 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 = -3.2152433298 -3.2154760398 -3.2154760398 Force two-norm initial, final = 0.0363461 1.90444e-09 Force max component initial, final = 0.0351913 1.06031e-09 Final line search alpha, max atom move = 1 1.06031e-09 Iterations, force evaluations = 702 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8964 | 6.8964 | 6.8964 | 0.0 | 90.20 Neigh | 0.0030441 | 0.0030441 | 0.0030441 | 0.0 | 0.04 Comm | 0.17054 | 0.17054 | 0.17054 | 0.0 | 2.23 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.022116 | 0.022116 | 0.022116 | 0.0 | 0.29 Other | | 0.5533 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905802 -3.2135688 -3.2135688 6.6679268 -1.1128499 0.31227003 20.80436 -3.2135688 0 905900 -3.2137378 -3.2137378 -0.77316574 -0.60719586 -1.2330826 -0.47921872 -3.2137378 0 906000 -3.2137406 -3.2137406 0.022833438 0.27254944 -0.13923789 -0.064811238 -3.2137406 0 906100 -3.2137407 -3.2137407 0.05114535 0.056513156 -7.8956076e-05 0.097001851 -3.2137407 0 906200 -3.2137408 -3.2137408 -0.11479779 -0.178209 -0.060621534 -0.10556284 -3.2137408 0 906300 -3.2137408 -3.2137408 1.0332225e-05 2.107952e-05 3.4143767e-05 -2.4226611e-05 -3.2137408 0 906400 -3.2137408 -3.2137408 3.9951887e-07 1.7197743e-06 -2.4988648e-06 1.977647e-06 -3.2137408 0 906412 -3.2137408 -3.2137408 3.2310881e-07 5.7807119e-07 7.6912703e-07 -3.7787179e-07 -3.2137408 0 Loop time of 6.64772 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2135687578 -3.21374078576 -3.21374078576 Force two-norm initial, final = 0.0310356 2.22804e-09 Force max component initial, final = 0.0300591 1.11174e-09 Final line search alpha, max atom move = 1 1.11174e-09 Iterations, force evaluations = 610 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9297 | 5.9297 | 5.9297 | 0.0 | 89.20 Neigh | 0.040222 | 0.040222 | 0.040222 | 0.0 | 0.61 Comm | 0.1456 | 0.1456 | 0.1456 | 0.0 | 2.19 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.017778 | 0.017778 | 0.017778 | 0.0 | 0.27 Other | | 0.5142 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906412 -3.2122112 -3.2122112 5.4958322 -1.0303315 0.3024631 17.215365 -3.2122112 0 906500 -3.2123306 -3.2123306 0.097809323 0.17284171 -0.15123025 0.27181651 -3.2123306 0 906600 -3.2123307 -3.2123307 -0.0077879093 -0.0010971699 -0.020453321 -0.0018132372 -3.2123307 0 906700 -3.2123307 -3.2123307 -4.4313815e-05 8.3169885e-05 -0.00017688251 -3.9228819e-05 -3.2123307 0 906768 -3.2123307 -3.2123307 -5.374667e-07 -2.7987972e-07 -3.1511209e-06 1.8186006e-06 -3.2123307 0 Loop time of 3.92012 on 1 procs for 356 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 = -3.21221115274 -3.21233070237 -3.21233070237 Force two-norm initial, final = 0.0256845 1.41945e-07 Force max component initial, final = 0.0248854 3.35578e-08 Final line search alpha, max atom move = 0.5 1.67789e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.446 | 3.446 | 3.446 | 0.0 | 87.91 Neigh | 0.0047381 | 0.0047381 | 0.0047381 | 0.0 | 0.12 Comm | 0.14915 | 0.14915 | 0.14915 | 0.0 | 3.80 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.02 Other | | 0.3191 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906768 -3.2111462 -3.2111462 4.3491669 -0.87956476 0.26162233 13.665443 -3.2111462 0 906800 -3.2112149 -3.2112149 -1.3389472 -2.4905116 1.2753645 -2.8016946 -3.2112149 0 906900 -3.2112229 -3.2112229 -0.23335504 0.0099088841 -0.46052347 -0.24945054 -3.2112229 0 907000 -3.2112231 -3.2112231 -0.062035656 -0.036143519 -0.042302295 -0.10766115 -3.2112231 0 907100 -3.2112231 -3.2112231 -0.0072692704 -0.0084217082 -0.0015185255 -0.011867578 -3.2112231 0 907200 -3.2112231 -3.2112231 0.0024506464 -0.004317621 -0.0041085794 0.015778139 -3.2112231 0 907300 -3.2112231 -3.2112231 -6.4869076e-06 -4.4308186e-06 -9.2830961e-06 -5.7468082e-06 -3.2112231 0 907359 -3.2112231 -3.2112231 -1.6234004e-06 -2.4391375e-07 -1.3065256e-05 8.4389689e-06 -3.2112231 0 Loop time of 6.48235 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21114619179 -3.21122311112 -3.21122311112 Force two-norm initial, final = 0.0203925 2.25689e-08 Force max component initial, final = 0.0197619 1.88996e-08 Final line search alpha, max atom move = 1 1.88996e-08 Iterations, force evaluations = 591 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8127 | 5.8127 | 5.8127 | 0.0 | 89.67 Neigh | 0.05351 | 0.05351 | 0.05351 | 0.0 | 0.83 Comm | 0.096454 | 0.096454 | 0.096454 | 0.0 | 1.49 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.02 Other | | 0.518 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907359 -3.2103511 -3.2103511 3.2621701 -0.6896908 0.2043728 10.271828 -3.2103511 0 907400 -3.2103939 -3.2103939 -0.067597303 0.91596829 -0.59531901 -0.52344118 -3.2103939 0 907500 -3.2103954 -3.2103954 0.010662863 0.11503768 0.022750821 -0.10579992 -3.2103954 0 907600 -3.2103955 -3.2103955 -0.040388716 -0.043870988 -0.053349792 -0.023945366 -3.2103955 0 907700 -3.2103955 -3.2103955 0.0051717051 0.0036236389 0.0033139492 0.0085775273 -3.2103955 0 907800 -3.2103955 -3.2103955 0.00014867758 -1.1689003e-05 -0.00024262938 0.00070035112 -3.2103955 0 907900 -3.2103955 -3.2103955 -4.6416347e-07 -5.0917161e-07 -6.4891502e-07 -2.3440378e-07 -3.2103955 0 908000 -3.2103955 -3.2103955 -5.4799172e-10 2.9831834e-09 5.8413015e-10 -5.2112887e-09 -3.2103955 0 908077 -3.2103955 -3.2103955 7.9910816e-11 1.1894842e-10 4.5762209e-11 7.5021823e-11 -3.2103955 0 Loop time of 7.84186 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21035110082 -3.21039546192 -3.21039546192 Force two-norm initial, final = 0.0153304 2.70061e-13 Force max component initial, final = 0.0148593 1.72117e-13 Final line search alpha, max atom move = 1 1.72117e-13 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1219 | 7.1219 | 7.1219 | 0.0 | 90.82 Neigh | 0.039738 | 0.039738 | 0.039738 | 0.0 | 0.51 Comm | 0.20384 | 0.20384 | 0.20384 | 0.0 | 2.60 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0018218 | 0.0018218 | 0.0018218 | 0.0 | 0.02 Other | | 0.4743 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908077 -3.2098074 -3.2098074 2.2282095 -0.49294541 0.13980967 7.0377644 -3.2098074 0 908100 -3.2098249 -3.2098249 0.088071777 0.384751 0.77603414 -0.8965698 -3.2098249 0 908200 -3.2098282 -3.2098282 0.19202714 -0.13545659 0.50176436 0.20977364 -3.2098282 0 908300 -3.2098286 -3.2098286 -0.020493099 -0.053606343 -0.017962164 0.01008921 -3.2098286 0 908400 -3.2098287 -3.2098287 0.0065450562 0.0095845301 -0.025399178 0.035449817 -3.2098287 0 908500 -3.2098287 -3.2098287 0.0010154547 0.0028729354 -0.0001480533 0.00032148196 -3.2098287 0 908600 -3.2098287 -3.2098287 -1.6285929e-05 2.3584159e-05 -7.4079853e-05 1.6379074e-06 -3.2098287 0 908700 -3.2098287 -3.2098287 -3.9608126e-07 -9.4441429e-07 -1.7509466e-07 -6.8734828e-08 -3.2098287 0 908800 -3.2098287 -3.2098287 -3.8781329e-07 -1.6988722e-07 -6.4077698e-07 -3.5277566e-07 -3.2098287 0 908900 -3.2098287 -3.2098287 -1.1430852e-07 -9.5243735e-08 -1.5552636e-07 -9.2155455e-08 -3.2098287 0 909000 -3.2098287 -3.2098287 8.6407982e-10 4.6383052e-09 -2.5847612e-09 5.3869548e-10 -3.2098287 0 909023 -3.2098287 -3.2098287 3.1544221e-10 -1.9188746e-09 2.3046723e-11 2.8421545e-09 -3.2098287 0 Loop time of 10.1707 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20980744901 -3.20982867342 -3.20982867342 Force two-norm initial, final = 0.0105054 5.28317e-12 Force max component initial, final = 0.0101835 4.11257e-12 Final line search alpha, max atom move = 1 4.11257e-12 Iterations, force evaluations = 946 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.079 | 9.079 | 9.079 | 0.0 | 89.27 Neigh | 0.035647 | 0.035647 | 0.035647 | 0.0 | 0.35 Comm | 0.2145 | 0.2145 | 0.2145 | 0.0 | 2.11 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.002219 | 0.002219 | 0.002219 | 0.0 | 0.02 Other | | 0.8389 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909023 -3.2095019 -3.2095019 1.2580879 -0.27744569 0.078924749 3.9727846 -3.2095019 0 909100 -3.2095087 -3.2095087 0.14907276 0.17996135 0.097774987 0.16948193 -3.2095087 0 909200 -3.2095088 -3.2095088 -0.001550727 0.0022666803 -0.0048664451 -0.0020524161 -3.2095088 0 909300 -3.2095088 -3.2095088 -0.007264199 -0.0059951451 -0.010689232 -0.0051082198 -3.2095088 0 909400 -3.2095088 -3.2095088 0.00091348847 0.00030928142 8.9541759e-05 0.0023416422 -3.2095088 0 909500 -3.2095088 -3.2095088 -1.6110724e-05 1.3344495e-05 6.6447555e-06 -6.8321422e-05 -3.2095088 0 909522 -3.2095088 -3.2095088 -0.00019593952 -0.00013848012 -0.00025325601 -0.00019608244 -3.2095088 0 Loop time of 5.3912 on 1 procs for 499 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20950191221 -3.20950877685 -3.20950877685 Force two-norm initial, final = 0.00592888 5.31118e-07 Force max component initial, final = 0.00574956 3.66556e-07 Final line search alpha, max atom move = 1 3.66556e-07 Iterations, force evaluations = 499 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9619 | 4.9619 | 4.9619 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094196 | 0.094196 | 0.094196 | 0.0 | 1.75 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.02 Other | | 0.3337 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909522 -3.2094273 -3.2094273 0.32789786 -0.061432367 0.02314206 1.0219839 -3.2094273 0 909600 -3.2094277 -3.2094277 0.051824469 0.078587923 -0.026723696 0.10360918 -3.2094277 0 909700 -3.2094278 -3.2094278 0.00090346779 0.0078087718 0.011519321 -0.016617689 -3.2094278 0 909800 -3.2094278 -3.2094278 -0.0052831769 -0.0097063242 -0.0038154402 -0.0023277663 -3.2094278 0 909900 -3.2094278 -3.2094278 0.00057194162 0.00033617293 0.00075404067 0.00062561126 -3.2094278 0 910000 -3.2094278 -3.2094278 0.00026624107 0.001051484 0.001125122 -0.0013778827 -3.2094278 0 910059 -3.2094278 -3.2094278 2.1750571e-05 -6.8136058e-05 -7.6669416e-05 0.00021005719 -3.2094278 0 Loop time of 5.77889 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20942731733 -3.20942776755 -3.20942776755 Force two-norm initial, final = 0.00152284 3.7414e-07 Force max component initial, final = 0.00147921 3.04034e-07 Final line search alpha, max atom move = 1 3.04034e-07 Iterations, force evaluations = 537 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1918 | 5.1918 | 5.1918 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15691 | 0.15691 | 0.15691 | 0.0 | 2.72 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 0.02 Other | | 0.4287 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910059 -3.2095818 -3.2095818 -0.59286592 0.13706732 -0.033768278 -1.8818968 -3.2095818 0 910100 -3.2095833 -3.2095833 0.014705866 0.017533668 0.041353144 -0.014769215 -3.2095833 0 910200 -3.2095834 -3.2095834 0.02412794 0.019256239 0.019898012 0.033229568 -3.2095834 0 910300 -3.2095834 -3.2095834 -0.0010544267 -0.0014590174 -0.0023277721 0.00062350921 -3.2095834 0 910400 -3.2095834 -3.2095834 -0.00026528381 -0.00025728983 -0.00010435533 -0.00043420627 -3.2095834 0 910427 -3.2095834 -3.2095834 -2.7984757e-05 -0.00015186319 -4.6620331e-05 0.00011452925 -3.2095834 0 Loop time of 3.95645 on 1 procs for 368 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20958175685 -3.2095833575 -3.2095833575 Force two-norm initial, final = 0.00280927 2.87773e-07 Force max component initial, final = 0.00272391 2.19799e-07 Final line search alpha, max atom move = 1 2.19799e-07 Iterations, force evaluations = 368 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.586 | 3.586 | 3.586 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11604 | 0.11604 | 0.11604 | 0.0 | 2.93 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.017105 | 0.017105 | 0.017105 | 0.0 | 0.43 Other | | 0.2371 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 910427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910427 -3.2099694 -3.2099694 -1.5049544 0.31581796 -0.10217816 -4.7285029 -3.2099694 0 910500 -3.2099792 -3.2099792 0.065519682 0.011999086 -0.018972144 0.2035321 -3.2099792 0 910600 -3.2099795 -3.2099795 0.04125213 0.15772286 0.049521738 -0.083488213 -3.2099795 0 910700 -3.2099796 -3.2099796 0.015533839 0.028436695 0.0064278489 0.011736974 -3.2099796 0 910800 -3.2099796 -3.2099796 -0.00053883577 -0.0016925255 0.0012425382 -0.0011665199 -3.2099796 0 910900 -3.2099796 -3.2099796 0.00037477558 0.00024793015 0.00041740592 0.00045899068 -3.2099796 0 911000 -3.2099796 -3.2099796 -0.00037147726 -0.00046571005 -0.00030355846 -0.00034516326 -3.2099796 0 911100 -3.2099796 -3.2099796 6.1216595e-07 3.9376496e-06 -1.4132004e-06 -6.8795128e-07 -3.2099796 0 911133 -3.2099796 -3.2099796 -8.307331e-10 9.4517527e-08 -3.7324292e-08 -5.9685434e-08 -3.2099796 0 Loop time of 7.69131 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 = -3.20996936365 -3.20997958544 -3.20997958544 Force two-norm initial, final = 0.00705487 1.95127e-09 Force max component initial, final = 0.00684381 3.97857e-10 Final line search alpha, max atom move = 0.5 1.98929e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0519 | 7.0519 | 7.0519 | 0.0 | 91.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18631 | 0.18631 | 0.18631 | 0.0 | 2.42 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0017231 | 0.0017231 | 0.0017231 | 0.0 | 0.02 Other | | 0.4511 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911133 -3.2106001 -3.2106001 -2.4006353 0.48748279 -0.15938268 -7.5300061 -3.2106001 0 911200 -3.210626 -3.210626 0.4681224 0.55917676 0.22231598 0.62287447 -3.210626 0 911300 -3.2106265 -3.2106265 0.065663597 0.095915763 0.052041855 0.049033173 -3.2106265 0 911400 -3.2106265 -3.2106265 0.015000858 0.033376301 0.012947655 -0.0013213817 -3.2106265 0 911500 -3.2106265 -3.2106265 -0.0029617146 -0.018289495 -0.0047327212 0.014137072 -3.2106265 0 911600 -3.2106265 -3.2106265 0.000305047 -0.0016544284 -0.0010184181 0.0035879875 -3.2106265 0 911700 -3.2106265 -3.2106265 1.5627238e-05 1.942734e-05 4.3886344e-06 2.306574e-05 -3.2106265 0 911800 -3.2106265 -3.2106265 1.0278013e-05 1.7831997e-05 7.066964e-06 5.9350791e-06 -3.2106265 0 911849 -3.2106265 -3.2106265 -5.3540913e-09 -5.5416135e-09 9.6255856e-09 -2.0146246e-08 -3.2106265 0 Loop time of 7.81692 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 = -3.21060012357 -3.21062648653 -3.21062648653 Force two-norm initial, final = 0.0112338 1.02411e-09 Force max component initial, final = 0.0108972 2.11857e-10 Final line search alpha, max atom move = 0.5 1.05928e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0713 | 7.0713 | 7.0713 | 0.0 | 90.46 Neigh | 0.017839 | 0.017839 | 0.017839 | 0.0 | 0.23 Comm | 0.11797 | 0.11797 | 0.11797 | 0.0 | 1.51 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.018049 | 0.018049 | 0.018049 | 0.0 | 0.23 Other | | 0.5915 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911849 -3.2114896 -3.2114896 -3.2979351 0.63474021 -0.21262654 -10.315919 -3.2114896 0 911900 -3.2115381 -3.2115381 0.24522772 -0.32395948 0.10124302 0.95839961 -3.2115381 0 912000 -3.2115398 -3.2115398 -0.044511384 0.0088798323 -0.072430158 -0.069983825 -3.2115398 0 912100 -3.2115398 -3.2115398 0.044453012 0.019330589 0.056101034 0.057927413 -3.2115398 0 912200 -3.2115399 -3.2115399 -0.0084986734 -0.0053031684 -0.011814126 -0.0083787261 -3.2115399 0 912300 -3.2115399 -3.2115399 0.011988957 0.014927329 0.024066212 -0.0030266703 -3.2115399 0 912334 -3.2115399 -3.2115399 -0.00032546244 -0.0010503216 -0.00064558007 0.00071951438 -3.2115399 0 Loop time of 5.31483 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 = -3.21148957404 -3.21153986482 -3.21153986482 Force two-norm initial, final = 0.0153885 2.1508e-06 Force max component initial, final = 0.0149258 1.51923e-06 Final line search alpha, max atom move = 1 1.51923e-06 Iterations, force evaluations = 485 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7377 | 4.7377 | 4.7377 | 0.0 | 89.14 Neigh | 0.017821 | 0.017821 | 0.017821 | 0.0 | 0.34 Comm | 0.15519 | 0.15519 | 0.15519 | 0.0 | 2.92 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.02 Other | | 0.4027 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912334 -3.2126574 -3.2126574 -4.2091019 0.74610785 -0.26687905 -13.106534 -3.2126574 0 912400 -3.2127389 -3.2127389 -0.025660218 0.058211289 -0.40323867 0.26804673 -3.2127389 0 912500 -3.2127398 -3.2127398 0.019230428 0.0078105917 0.025909783 0.023970909 -3.2127398 0 912600 -3.2127398 -3.2127398 0.0001846927 0.0076325444 -0.00059055959 -0.0064879067 -3.2127398 0 912700 -3.2127398 -3.2127398 -0.00069460155 -0.0010578979 -0.00033368385 -0.00069222285 -3.2127398 0 912748 -3.2127398 -3.2127398 0.00027055151 -0.00024385071 0.00077101118 0.00028449407 -3.2127398 0 Loop time of 4.53032 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21265741207 -3.21273980263 -3.21273980263 Force two-norm initial, final = 0.0195481 1.24844e-06 Force max component initial, final = 0.0189581 1.11488e-06 Final line search alpha, max atom move = 1 1.11488e-06 Iterations, force evaluations = 414 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0325 | 4.0325 | 4.0325 | 0.0 | 89.01 Neigh | 0.0031712 | 0.0031712 | 0.0031712 | 0.0 | 0.07 Comm | 0.11895 | 0.11895 | 0.11895 | 0.0 | 2.63 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.02 Other | | 0.3745 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912748 -3.2141265 -3.2141265 -5.1171858 0.82063262 -0.29021615 -15.881974 -3.2141265 0 912800 -3.2142456 -3.2142456 0.34352231 0.64463984 0.38690693 -0.00097984662 -3.2142456 0 912900 -3.214249 -3.214249 0.020598825 -0.022015728 -0.071470572 0.15528277 -3.214249 0 913000 -3.2142492 -3.2142492 -0.015989477 0.054062797 -0.0077546925 -0.094276534 -3.2142492 0 913100 -3.2142492 -3.2142492 -0.001882783 0.010345168 -0.0082695448 -0.0077239727 -3.2142492 0 913195 -3.2142492 -3.2142492 -0.00019005021 0.00014672567 5.7596217e-06 -0.00072263592 -3.2142492 0 Loop time of 4.86098 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21412651935 -3.21424918736 -3.21424918736 Force two-norm initial, final = 0.0236834 1.28433e-06 Force max component initial, final = 0.0229645 1.04488e-06 Final line search alpha, max atom move = 1 1.04488e-06 Iterations, force evaluations = 447 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3379 | 4.3379 | 4.3379 | 0.0 | 89.24 Neigh | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 0.03 Comm | 0.10801 | 0.10801 | 0.10801 | 0.0 | 2.22 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.02 Other | | 0.4123 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913195 -3.2159191 -3.2159191 -6.0269278 0.81798062 -0.29749496 -18.601269 -3.2159191 0 913200 -3.2160286 -3.2160286 1.0115151 0.47352129 5.1095509 -2.5485267 -3.2160286 0 913300 -3.2160892 -3.2160892 -0.31051155 -0.30981566 -0.2745045 -0.34721449 -3.2160892 0 913400 -3.2160895 -3.2160895 0.015315407 0.019241347 0.015936877 0.010767998 -3.2160895 0 913500 -3.2160896 -3.2160896 -4.4861627e-05 -0.00018952001 -0.0012170342 0.0012719693 -3.2160896 0 913555 -3.2160896 -3.2160896 5.3312514e-07 5.9735646e-06 -3.1122323e-05 2.6748134e-05 -3.2160896 0 Loop time of 3.97975 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 = -3.21591909884 -3.21608956054 -3.21608956054 Force two-norm initial, final = 0.0277326 3.21824e-07 Force max component initial, final = 0.0268849 6.71059e-08 Final line search alpha, max atom move = 0.5 3.35529e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5537 | 3.5537 | 3.5537 | 0.0 | 89.29 Neigh | 0.022531 | 0.022531 | 0.022531 | 0.0 | 0.57 Comm | 0.088132 | 0.088132 | 0.088132 | 0.0 | 2.21 Output | 0.012352 | 0.012352 | 0.012352 | 0.0 | 0.31 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.02 Other | | 0.3022 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 913555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913555 -3.2180505 -3.2180505 -6.8960977 0.71478876 -0.25813046 -21.144951 -3.2180505 0 913600 -3.2182556 -3.2182556 -1.9184803 -0.82899292 -2.5553762 -2.3710719 -3.2182556 0 913700 -3.218271 -3.218271 0.22827727 0.37088074 -0.31327563 0.62722668 -3.218271 0 913800 -3.2182731 -3.2182731 -0.18724351 -0.44798661 -0.18517021 0.0714263 -3.2182731 0 913900 -3.2182736 -3.2182736 -0.017039841 0.070299696 -0.025805584 -0.095613635 -3.2182736 0 914000 -3.2182737 -3.2182737 0.032734228 0.048502103 0.019067516 0.030633063 -3.2182737 0 914100 -3.2182737 -3.2182737 -0.015291909 0.010521976 -0.028992922 -0.027404783 -3.2182737 0 914200 -3.2182737 -3.2182737 -0.0058341574 -0.021131286 0.0028306402 0.00079817381 -3.2182737 0 914300 -3.2182737 -3.2182737 3.5365521e-05 -0.00044443083 -3.6506976e-05 0.00058703437 -3.2182737 0 914400 -3.2182737 -3.2182737 1.2731376e-05 -3.0392666e-05 -1.0458399e-05 7.9045192e-05 -3.2182737 0 914489 -3.2182737 -3.2182737 -2.9885957e-07 -4.7218669e-07 5.1955148e-07 -9.439435e-07 -3.2182737 0 Loop time of 10.1906 on 1 procs for 934 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21805054269 -3.21827372449 -3.21827372449 Force two-norm initial, final = 0.0315204 1.73059e-09 Force max component initial, final = 0.0305462 1.36363e-09 Final line search alpha, max atom move = 1 1.36363e-09 Iterations, force evaluations = 934 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1337 | 9.1337 | 9.1337 | 0.0 | 89.63 Neigh | 0.020965 | 0.020965 | 0.020965 | 0.0 | 0.21 Comm | 0.18191 | 0.18191 | 0.18191 | 0.0 | 1.79 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.0022724 | 0.0022724 | 0.0022724 | 0.0 | 0.02 Other | | 0.8514 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 914489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914489 -3.2205169 -3.2205169 -7.6790582 0.46487538 -0.14853952 -23.35351 -3.2205169 0 914500 -3.2207107 -3.2207107 -1.180214 1.9992169 -5.9816501 0.44179133 -3.2207107 0 914600 -3.2207918 -3.2207918 0.09427448 0.36675723 0.41891365 -0.50284744 -3.2207918 0 914700 -3.2207922 -3.2207922 -0.00087242529 0.0088068792 -0.0067115143 -0.0047126407 -3.2207922 0 914800 -3.2207922 -3.2207922 0.00085880085 -1.2606825e-05 0.0062909021 -0.0037018927 -3.2207922 0 914900 -3.2207922 -3.2207922 0.001744853 0.0032669217 0.0022491583 -0.00028152104 -3.2207922 0 914951 -3.2207922 -3.2207922 0.00011979351 -6.775539e-07 -0.00013442582 0.00049448391 -3.2207922 0 Loop time of 5.09009 on 1 procs for 462 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22051694395 -3.22079219504 -3.22079219504 Force two-norm initial, final = 0.03481 7.46626e-07 Force max component initial, final = 0.0337181 7.13955e-07 Final line search alpha, max atom move = 1 7.13955e-07 Iterations, force evaluations = 462 921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5665 | 4.5665 | 4.5665 | 0.0 | 89.71 Neigh | 0.055076 | 0.055076 | 0.055076 | 0.0 | 1.08 Comm | 0.10936 | 0.10936 | 0.10936 | 0.0 | 2.15 Output | 0.016453 | 0.016453 | 0.016453 | 0.0 | 0.32 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.02 Other | | 0.3416 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 914951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914951 -3.2232764 -3.2232764 -8.2761182 0.019918802 0.091592477 -24.939866 -3.2232764 0 915000 -3.2235821 -3.2235821 -0.50033942 -1.8631816 2.6063808 -2.2442174 -3.2235821 0 915100 -3.2235922 -3.2235922 0.047645789 -0.047417339 0.13051101 0.059843699 -3.2235922 0 915200 -3.2235923 -3.2235923 -0.012824855 0.071457517 -0.060586217 -0.049345864 -3.2235923 0 915300 -3.2235924 -3.2235924 -0.010660247 -0.032949921 -0.01639137 0.017360552 -3.2235924 0 915400 -3.2235924 -3.2235924 0.0044357153 -0.0020203423 0.0059095581 0.00941793 -3.2235924 0 915500 -3.2235924 -3.2235924 2.8302598e-06 4.4606704e-06 -2.463505e-06 6.4936141e-06 -3.2235924 0 915599 -3.2235924 -3.2235924 2.8533808e-09 1.412933e-07 -1.3314244e-09 -1.3140174e-07 -3.2235924 0 Loop time of 7.13656 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22327643878 -3.22359236795 -3.22359236795 Force two-norm initial, final = 0.0371798 2.81909e-10 Force max component initial, final = 0.0359871 2.03732e-10 Final line search alpha, max atom move = 1 2.03732e-10 Iterations, force evaluations = 648 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3722 | 6.3722 | 6.3722 | 0.0 | 89.29 Neigh | 0.058189 | 0.058189 | 0.058189 | 0.0 | 0.82 Comm | 0.23292 | 0.23292 | 0.23292 | 0.0 | 3.26 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 0.02 Other | | 0.4715 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 915599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915599 -3.2262211 -3.2262211 -8.5287267 -0.6781679 0.50921957 -25.417232 -3.2262211 0 915600 -3.2262335 -3.2262335 3.8795116 5.5504998 5.8122932 0.27574176 -3.2262335 0 915700 -3.2265441 -3.2265441 -0.14679019 -1.1565059 -0.15316727 0.86930262 -3.2265441 0 915800 -3.2265494 -3.2265494 -0.17123848 -0.35063286 -0.23309796 0.070015381 -3.2265494 0 915900 -3.2265499 -3.2265499 -0.11953414 0.031787048 -0.13500196 -0.25538752 -3.2265499 0 916000 -3.2265501 -3.2265501 0.0052129547 -0.014833247 0.02418448 0.0062876312 -3.2265501 0 916100 -3.2265502 -3.2265502 0.016258747 0.021335906 0.013947133 0.013493202 -3.2265502 0 916200 -3.2265502 -3.2265502 0.0030456419 0.0067735957 0.00079378425 0.0015695456 -3.2265502 0 916300 -3.2265502 -3.2265502 -2.4672076e-06 -0.00013207776 -4.1609019e-05 0.00016628515 -3.2265502 0 916305 -3.2265502 -3.2265502 -1.0525544e-06 -2.6412173e-06 1.0274804e-06 -1.5439264e-06 -3.2265502 0 Loop time of 7.80912 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 = -3.22622111943 -3.22655017038 -3.22655017038 Force two-norm initial, final = 0.0379271 9.83311e-08 Force max component initial, final = 0.0366534 1.80125e-08 Final line search alpha, max atom move = 0.5 9.00625e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0017 | 7.0017 | 7.0017 | 0.0 | 89.66 Neigh | 0.038789 | 0.038789 | 0.038789 | 0.0 | 0.50 Comm | 0.31797 | 0.31797 | 0.31797 | 0.0 | 4.07 Output | 0.016602 | 0.016602 | 0.016602 | 0.0 | 0.21 Modify | 0.0017962 | 0.0017962 | 0.0017962 | 0.0 | 0.02 Other | | 0.4323 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916305 -3.2291467 -3.2291467 -8.2046474 -1.6565736 1.1861886 -24.143557 -3.2291467 0 916400 -3.2294276 -3.2294276 0.94701089 1.085193 0.025138204 1.7307014 -3.2294276 0 916500 -3.2294366 -3.2294366 0.30835293 1.0941406 0.23710644 -0.40618822 -3.2294366 0 916600 -3.2294421 -3.2294421 0.14311312 0.13200569 0.32043101 -0.02309733 -3.2294421 0 916700 -3.2294434 -3.2294434 -0.00027469571 -0.046496325 -0.010221389 0.055893627 -3.2294434 0 916800 -3.2294434 -3.2294434 0.0031930644 -0.001281538 0.0012049869 0.0096557443 -3.2294434 0 916900 -3.2294434 -3.2294434 0.0024692275 0.0034701463 0.0022992285 0.0016383075 -3.2294434 0 917000 -3.2294434 -3.2294434 0.00036632163 0.00073428373 0.00058045299 -0.00021577183 -3.2294434 0 917012 -3.2294434 -3.2294434 -1.1493657e-06 -1.9676388e-06 -5.6523605e-07 -9.1522218e-07 -3.2294434 0 Loop time of 7.84788 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 = -3.22914670605 -3.2294434215 -3.2294434215 Force two-norm initial, final = 0.0361495 7.12475e-08 Force max component initial, final = 0.034796 1.28229e-08 Final line search alpha, max atom move = 0.5 6.41144e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0679 | 7.0679 | 7.0679 | 0.0 | 90.06 Neigh | 0.004683 | 0.004683 | 0.004683 | 0.0 | 0.06 Comm | 0.20052 | 0.20052 | 0.20052 | 0.0 | 2.56 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.0018725 | 0.0018725 | 0.0018725 | 0.0 | 0.02 Other | | 0.5726 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917012 -3.2317414 -3.2317414 -7.1189548 -2.8770016 2.1473651 -20.627228 -3.2317414 0 917100 -3.2319429 -3.2319429 -1.4935898 -1.3376651 -1.5683641 -1.5747403 -3.2319429 0 917200 -3.2319534 -3.2319534 -0.46847367 -0.42132816 -0.096277795 -0.88781505 -3.2319534 0 917300 -3.2319551 -3.2319551 -0.24612216 -0.30405203 -0.16223238 -0.27208208 -3.2319551 0 917400 -3.2319556 -3.2319556 -0.032712704 -0.11910656 -0.08921833 0.11018678 -3.2319556 0 917500 -3.2319557 -3.2319557 -0.018593378 -0.026496018 -0.024677951 -0.0046061649 -3.2319557 0 917600 -3.2319557 -3.2319557 -0.00033271245 -0.00030884226 3.0560352e-05 -0.00071985545 -3.2319557 0 917700 -3.2319557 -3.2319557 1.1004549e-05 1.8369616e-05 0.00011948057 -0.00010483654 -3.2319557 0 917719 -3.2319557 -3.2319557 -1.664591e-07 3.0611463e-07 -4.7503522e-07 -3.3045672e-07 -3.2319557 0 Loop time of 7.80498 on 1 procs for 707 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 = -3.23174138536 -3.23195568491 -3.23195568491 Force two-norm initial, final = 0.0312318 2.24865e-08 Force max component initial, final = 0.0297123 6.21836e-09 Final line search alpha, max atom move = 0.5 3.10918e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0555 | 7.0555 | 7.0555 | 0.0 | 90.40 Neigh | 0.038743 | 0.038743 | 0.038743 | 0.0 | 0.50 Comm | 0.23611 | 0.23611 | 0.23611 | 0.0 | 3.03 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 0.02 Other | | 0.4725 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 917719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917719 -3.2336387 -3.2336387 -5.1604356 -4.1649974 3.3535258 -14.669835 -3.2336387 0 917800 -3.2337389 -3.2337389 -0.14225762 0.37345346 -1.135642 0.33541575 -3.2337389 0 917900 -3.2337442 -3.2337442 -0.043594125 0.44239253 -0.1466677 -0.4265072 -3.2337442 0 918000 -3.233745 -3.233745 0.10895933 0.14754602 0.18879487 -0.0094628848 -3.233745 0 918100 -3.233745 -3.233745 0.016999831 0.00012532888 0.04653328 0.0043408834 -3.233745 0 918200 -3.2337451 -3.2337451 -0.020971048 -0.034729425 -0.0059607127 -0.022223007 -3.2337451 0 918300 -3.2337451 -3.2337451 -0.0032568414 0.0039439238 -0.0095133402 -0.0042011077 -3.2337451 0 918400 -3.2337451 -3.2337451 0.00020515275 0.00036372237 3.3360369e-05 0.0002183755 -3.2337451 0 918500 -3.2337451 -3.2337451 1.0164875e-05 4.6792301e-06 1.5961916e-06 2.4219203e-05 -3.2337451 0 918600 -3.2337451 -3.2337451 3.760667e-06 3.9635016e-06 1.0711437e-05 -3.3929371e-06 -3.2337451 0 918616 -3.2337451 -3.2337451 4.2496455e-07 -5.1301333e-06 3.4907165e-06 2.9143105e-06 -3.2337451 0 Loop time of 9.86839 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23363873857 -3.23374506062 -3.23374506062 Force two-norm initial, final = 0.0232289 1.00106e-08 Force max component initial, final = 0.021122 7.38467e-09 Final line search alpha, max atom move = 1 7.38467e-09 Iterations, force evaluations = 897 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0423 | 9.0423 | 9.0423 | 0.0 | 91.63 Neigh | 0.037274 | 0.037274 | 0.037274 | 0.0 | 0.38 Comm | 0.19245 | 0.19245 | 0.19245 | 0.0 | 1.95 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.0022161 | 0.0022161 | 0.0022161 | 0.0 | 0.02 Other | | 0.5938 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 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 : 918616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918616 -3.2345547 -3.2345547 -2.5007436 -5.2317874 4.5983354 -6.8687789 -3.2345547 0 918700 -3.2345781 -3.2345781 0.15541835 0.30406569 -0.052872196 0.21506155 -3.2345781 0 918800 -3.2345784 -3.2345784 -0.0065157023 0.0022450713 -0.005234229 -0.016557949 -3.2345784 0 918900 -3.2345784 -3.2345784 -0.0012554539 -0.0072471066 0.00082683468 0.0026539102 -3.2345784 0 919000 -3.2345784 -3.2345784 7.8360275e-05 0.00039019074 -2.0769997e-05 -0.00013433992 -3.2345784 0 919100 -3.2345784 -3.2345784 5.5219572e-05 3.9388341e-05 -3.7717666e-05 0.00016398804 -3.2345784 0 919200 -3.2345784 -3.2345784 -2.2863314e-06 -1.8090486e-06 -3.0526358e-06 -1.9973097e-06 -3.2345784 0 919300 -3.2345784 -3.2345784 -2.4777763e-09 9.3851668e-09 -6.0610985e-09 -1.0757397e-08 -3.2345784 0 919322 -3.2345784 -3.2345784 6.8493421e-11 2.0472823e-10 -2.0602578e-10 2.0677781e-10 -3.2345784 0 Loop time of 7.74931 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23455468607 -3.23457839727 -3.23457839727 Force two-norm initial, final = 0.0143505 8.62122e-12 Force max component initial, final = 0.00988696 1.52189e-12 Final line search alpha, max atom move = 0.5 7.60946e-13 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9845 | 6.9845 | 6.9845 | 0.0 | 90.13 Neigh | 0.035675 | 0.035675 | 0.035675 | 0.0 | 0.46 Comm | 0.14984 | 0.14984 | 0.14984 | 0.0 | 1.93 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0017669 | 0.0017669 | 0.0017669 | 0.0 | 0.02 Other | | 0.5773 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919322 -3.2344458 -3.2344458 0.29735866 -5.8320346 5.5648796 1.159231 -3.2344458 0 919400 -3.2344482 -3.2344482 0.0097468572 -0.044400833 0.014720318 0.058921087 -3.2344482 0 919500 -3.2344482 -3.2344482 -0.00011216125 -0.0025532583 -0.0036037509 0.0058205254 -3.2344482 0 919598 -3.2344482 -3.2344482 -4.4546648e-06 2.2032376e-06 -2.4901623e-06 -1.307707e-05 -3.2344482 0 Loop time of 3.01474 on 1 procs for 276 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23444576602 -3.23444817748 -3.23444817748 Force two-norm initial, final = 0.0117305 2.03358e-08 Force max component initial, final = 0.00839356 1.88205e-08 Final line search alpha, max atom move = 1 1.88205e-08 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7807 | 2.7807 | 2.7807 | 0.0 | 92.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030013 | 0.030013 | 0.030013 | 0.0 | 1.00 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.00 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.02 Other | | 0.2033 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919598 -3.2335364 -3.2335364 2.6654823 -5.827867 6.0145399 7.809774 -3.2335364 0 919600 -3.2335398 -3.2335398 0.089868371 1.1686004 0.10938395 -1.0083792 -3.2335398 0 919700 -3.2335647 -3.2335647 -0.5243278 -0.78719317 -0.55975951 -0.22603073 -3.2335647 0 919800 -3.2335654 -3.2335654 0.10990389 0.16469112 0.0895447 0.075475853 -3.2335654 0 919900 -3.2335654 -3.2335654 -0.017748991 -0.025395513 -0.011079463 -0.016771998 -3.2335654 0 920000 -3.2335654 -3.2335654 0.012618532 0.035947672 0.012397523 -0.010489597 -3.2335654 0 920100 -3.2335654 -3.2335654 0.00010196388 0.00013292651 0.00029127148 -0.00011830634 -3.2335654 0 920200 -3.2335654 -3.2335654 1.7638439e-06 2.3172554e-05 9.7481837e-06 -2.7629206e-05 -3.2335654 0 920300 -3.2335654 -3.2335654 -1.0530994e-06 -4.265453e-06 -1.095394e-07 1.2156942e-06 -3.2335654 0 920304 -3.2335654 -3.2335654 2.7873432e-09 -2.3116073e-09 1.3780258e-08 -3.1066217e-09 -3.2335654 0 Loop time of 7.66658 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 = -3.23353644973 -3.23356539715 -3.23356539715 Force two-norm initial, final = 0.0167785 1.6806e-09 Force max component initial, final = 0.0112401 3.4699e-10 Final line search alpha, max atom move = 0.5 1.73495e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.971 | 6.971 | 6.971 | 0.0 | 90.93 Neigh | 0.017834 | 0.017834 | 0.017834 | 0.0 | 0.23 Comm | 0.18174 | 0.18174 | 0.18174 | 0.0 | 2.37 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.017878 | 0.017878 | 0.017878 | 0.0 | 0.23 Other | | 0.4778 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920304 -3.2321777 -3.2321777 4.1325141 -5.3804334 5.8740025 11.903973 -3.2321777 0 920400 -3.2322402 -3.2322402 0.032043632 -0.16987845 0.22030684 0.04570251 -3.2322402 0 920500 -3.2322409 -3.2322409 0.0234272 -0.02342411 0.052973937 0.040731772 -3.2322409 0 920600 -3.232241 -3.232241 -0.015959867 -0.027702042 0.011513259 -0.031690817 -3.232241 0 920700 -3.232241 -3.232241 0.0082253709 -0.011291997 0.020041871 0.015926238 -3.232241 0 920800 -3.232241 -3.232241 4.0702768e-06 3.0037327e-06 6.9572982e-06 2.2497995e-06 -3.232241 0 920900 -3.232241 -3.232241 7.7232533e-07 1.3052035e-06 -2.7622554e-08 1.039395e-06 -3.232241 0 920961 -3.232241 -3.232241 -1.2180567e-09 -3.6554063e-10 -1.805514e-09 -1.4831155e-09 -3.232241 0 Loop time of 7.15288 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23217773654 -3.23224098156 -3.23224098156 Force two-norm initial, final = 0.0211663 4.19755e-12 Force max component initial, final = 0.017135 2.59909e-12 Final line search alpha, max atom move = 1 2.59909e-12 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5101 | 6.5101 | 6.5101 | 0.0 | 91.01 Neigh | 0.01935 | 0.01935 | 0.01935 | 0.0 | 0.27 Comm | 0.16722 | 0.16722 | 0.16722 | 0.0 | 2.34 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.033965 | 0.033965 | 0.033965 | 0.0 | 0.47 Other | | 0.422 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920961 -3.2306871 -3.2306871 4.7416567 -4.6134982 5.3146936 13.523775 -3.2306871 0 921000 -3.2307624 -3.2307624 1.0954791 1.85849 0.73701076 0.69093655 -3.2307624 0 921100 -3.2307663 -3.2307663 -0.06465208 0.0014132763 -0.20976426 0.014394744 -3.2307663 0 921200 -3.2307665 -3.2307665 0.032592527 0.039117512 0.075878741 -0.017218671 -3.2307665 0 921300 -3.2307665 -3.2307665 -0.0036200825 -0.02887117 0.0084178682 0.0095930542 -3.2307665 0 921400 -3.2307665 -3.2307665 -0.0024850717 -0.012975051 -0.00027231487 0.0057921502 -3.2307665 0 921500 -3.2307665 -3.2307665 -0.00028995172 0.0016053704 -0.0031107538 0.00063552819 -3.2307665 0 921600 -3.2307665 -3.2307665 -0.00017614011 0.0012395072 0.00024887829 -0.0020168058 -3.2307665 0 921700 -3.2307665 -3.2307665 6.7015408e-06 -0.00022870145 0.00026287226 -1.4066191e-05 -3.2307665 0 921706 -3.2307665 -3.2307665 4.3940997e-06 4.380773e-05 -5.3918953e-05 2.3293523e-05 -3.2307665 0 Loop time of 8.07453 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23068706704 -3.23076650604 -3.23076650604 Force two-norm initial, final = 0.0226029 1.71915e-07 Force max component initial, final = 0.0194707 7.76405e-08 Final line search alpha, max atom move = 0.5 3.88203e-08 Iterations, force evaluations = 745 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3728 | 7.3728 | 7.3728 | 0.0 | 91.31 Neigh | 0.02096 | 0.02096 | 0.02096 | 0.0 | 0.26 Comm | 0.1023 | 0.1023 | 0.1023 | 0.0 | 1.27 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.0016663 | 0.0016663 | 0.0016663 | 0.0 | 0.02 Other | | 0.5765 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24966 ave 24966 max 24966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24966 Ave neighs/atom = 215.224 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 : 921706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921706 -3.2292827 -3.2292827 4.6083771 -3.746967 4.4826831 13.089415 -3.2292827 0 921800 -3.2293553 -3.2293553 -0.077664198 -0.15474482 0.017639497 -0.095887271 -3.2293553 0 921900 -3.2293562 -3.2293562 -0.0028765255 -0.049826643 0.094669445 -0.053472378 -3.2293562 0 922000 -3.2293565 -3.2293565 0.054392619 0.0079542951 0.11021188 0.045011683 -3.2293565 0 922100 -3.2293566 -3.2293566 -0.0015145921 -0.0052443438 -0.0018907589 0.0025913264 -3.2293566 0 922200 -3.2293566 -3.2293566 0.00079361783 -0.00058489137 -0.00016956937 0.0031353142 -3.2293566 0 922300 -3.2293566 -3.2293566 5.0180602e-06 -4.5607827e-07 1.6163647e-09 1.5508642e-05 -3.2293566 0 922400 -3.2293566 -3.2293566 8.342472e-07 1.0152862e-06 6.8675203e-07 8.0070337e-07 -3.2293566 0 922412 -3.2293566 -3.2293566 1.3289752e-09 5.9822051e-09 -4.9411143e-09 2.9458347e-09 -3.2293566 0 Loop time of 7.82446 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22928270041 -3.22935660922 -3.22935660922 Force two-norm initial, final = 0.0212851 1.50098e-10 Force max component initial, final = 0.01885 3.68553e-11 Final line search alpha, max atom move = 0.5 1.84276e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0781 | 7.0781 | 7.0781 | 0.0 | 90.46 Neigh | 0.041378 | 0.041378 | 0.041378 | 0.0 | 0.53 Comm | 0.18825 | 0.18825 | 0.18825 | 0.0 | 2.41 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.0018368 | 0.0018368 | 0.0018368 | 0.0 | 0.02 Other | | 0.5146 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 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 : 922412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922412 -3.2280917 -3.2280917 4.0027698 -2.8654198 3.541236 11.332493 -3.2280917 0 922500 -3.2281465 -3.2281465 -0.24033939 -0.35238924 -0.097945981 -0.27068295 -3.2281465 0 922600 -3.2281471 -3.2281471 0.0014734577 -0.053173154 0.051759348 0.0058341784 -3.2281471 0 922700 -3.2281471 -3.2281471 0.023815562 0.0072618202 0.042545608 0.021639256 -3.2281471 0 922800 -3.2281471 -3.2281471 -0.0034304301 -0.0035684623 5.7834889e-05 -0.006780663 -3.2281471 0 922900 -3.2281471 -3.2281471 -0.00061520811 0.0009333386 -0.0029597474 0.00018078452 -3.2281471 0 923000 -3.2281471 -3.2281471 -0.00018991031 -0.0006504988 -0.00062804012 0.00070880799 -3.2281471 0 923100 -3.2281471 -3.2281471 -2.4176942e-05 1.669936e-05 -2.9995465e-06 -8.623064e-05 -3.2281471 0 923140 -3.2281471 -3.2281471 -0.00015667443 -0.00015773041 -0.00027677068 -3.5522196e-05 -3.2281471 0 Loop time of 7.9601 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2280916744 -3.22814709898 -3.22814709898 Force two-norm initial, final = 0.0181502 4.6265e-07 Force max component initial, final = 0.016324 3.98749e-07 Final line search alpha, max atom move = 1 3.98749e-07 Iterations, force evaluations = 728 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3077 | 7.3077 | 7.3077 | 0.0 | 91.80 Neigh | 0.039818 | 0.039818 | 0.039818 | 0.0 | 0.50 Comm | 0.11892 | 0.11892 | 0.11892 | 0.0 | 1.49 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.018088 | 0.018088 | 0.018088 | 0.0 | 0.23 Other | | 0.4753 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923140 -3.2271811 -3.2271811 3.1067679 -2.0328676 2.5788659 8.7743055 -3.2271811 0 923200 -3.2272141 -3.2272141 0.13744945 -0.0065830542 -0.21956053 0.63849194 -3.2272141 0 923300 -3.2272146 -3.2272146 -0.015137491 -0.0086603019 -0.0068151371 -0.029937034 -3.2272146 0 923400 -3.2272146 -3.2272146 0.020127464 0.030802089 0.022532244 0.0070480578 -3.2272146 0 923500 -3.2272146 -3.2272146 -1.0617112e-06 0.00025555286 -3.6985128e-05 -0.00022175287 -3.2272146 0 923600 -3.2272146 -3.2272146 2.2871095e-05 3.7874778e-05 1.4727905e-05 1.6010603e-05 -3.2272146 0 Loop time of 5.00248 on 1 procs for 460 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22718112345 -3.22721458147 -3.22721458147 Force two-norm initial, final = 0.013928 7.1637e-08 Force max component initial, final = 0.0126418 5.45815e-08 Final line search alpha, max atom move = 0.5 2.72908e-08 Iterations, force evaluations = 460 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3982 | 4.3982 | 4.3982 | 0.0 | 87.92 Neigh | 0.023488 | 0.023488 | 0.023488 | 0.0 | 0.47 Comm | 0.15351 | 0.15351 | 0.15351 | 0.0 | 3.07 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.017394 | 0.017394 | 0.017394 | 0.0 | 0.35 Other | | 0.4097 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24966 ave 24966 max 24966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24966 Ave neighs/atom = 215.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923600 -3.2265836 -3.2265836 2.053603 -1.2680886 1.6398039 5.7890937 -3.2265836 0 923700 -3.2265983 -3.2265983 0.05936884 0.019425913 0.090442953 0.068237654 -3.2265983 0 923800 -3.2265983 -3.2265983 -0.0049332608 0.00083172095 -0.0052838531 -0.01034765 -3.2265983 0 923900 -3.2265983 -3.2265983 3.4109355e-05 0.00060845956 -0.0011090069 0.00060287544 -3.2265983 0 923965 -3.2265983 -3.2265983 2.1707323e-05 -6.1126116e-06 7.3652622e-05 -2.4180425e-06 -3.2265983 0 Loop time of 3.99639 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 = -3.22658355909 -3.2265983156 -3.2265983156 Force two-norm initial, final = 0.00914431 2.25259e-07 Force max component initial, final = 0.0083423 1.06148e-07 Final line search alpha, max atom move = 0.5 5.30739e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.522 | 3.522 | 3.522 | 0.0 | 88.13 Neigh | 0.017841 | 0.017841 | 0.017841 | 0.0 | 0.45 Comm | 0.13247 | 0.13247 | 0.13247 | 0.0 | 3.31 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.02 Other | | 0.323 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 923965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923965 -3.226313 -3.226313 0.9401884 -0.55491984 0.73628778 2.6391973 -3.226313 0 924000 -3.226316 -3.226316 -0.015968916 -0.11656575 -0.03110166 0.09976066 -3.226316 0 924100 -3.2263161 -3.2263161 -0.031373409 -0.035278106 -0.011565563 -0.047276558 -3.2263161 0 924200 -3.2263161 -3.2263161 -0.0045030881 0.012413156 0.01592031 -0.041842731 -3.2263161 0 924300 -3.2263161 -3.2263161 -0.0094426353 -0.007739406 -0.014347824 -0.0062406758 -3.2263161 0 924400 -3.2263161 -3.2263161 0.00069548111 0.0011516918 0.0020849653 -0.0011502138 -3.2263161 0 924500 -3.2263161 -3.2263161 8.4252826e-07 7.6473355e-05 2.4249731e-05 -9.8195501e-05 -3.2263161 0 924600 -3.2263161 -3.2263161 -1.3191858e-07 -5.6216787e-08 -1.0469782e-07 -2.3484112e-07 -3.2263161 0 924671 -3.2263161 -3.2263161 1.448174e-09 -4.1278756e-08 4.9480185e-08 -3.8569068e-09 -3.2263161 0 Loop time of 7.69239 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 = -3.2263129808 -3.22631610174 -3.22631610174 Force two-norm initial, final = 0.00415854 1.27758e-10 Force max component initial, final = 0.00380364 7.13151e-11 Final line search alpha, max atom move = 0.5 3.56576e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8379 | 6.8379 | 6.8379 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21879 | 0.21879 | 0.21879 | 0.0 | 2.84 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.001703 | 0.001703 | 0.001703 | 0.0 | 0.02 Other | | 0.6338 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924671 -3.2263739 -3.2263739 -0.18564104 0.11771001 -0.13501241 -0.53962072 -3.2263739 0 924700 -3.226374 -3.226374 0.015264942 0.00063616005 0.019203448 0.025955217 -3.226374 0 924800 -3.226374 -3.226374 -0.0080702486 -0.0015142731 -0.0040264702 -0.018670002 -3.226374 0 924900 -3.226374 -3.226374 0.00018611825 -0.00014126139 -0.00031875439 0.0010183705 -3.226374 0 924961 -3.226374 -3.226374 0.00010556024 0.00012702578 0.00014332778 4.6327143e-05 -3.226374 0 Loop time of 3.16128 on 1 procs for 290 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22637385916 -3.226373984 -3.226373984 Force two-norm initial, final = 0.000843749 2.87269e-07 Force max component initial, final = 0.000777752 2.06575e-07 Final line search alpha, max atom move = 1 2.06575e-07 Iterations, force evaluations = 290 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8542 | 2.8542 | 2.8542 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067725 | 0.067725 | 0.067725 | 0.0 | 2.14 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.016991 | 0.016991 | 0.016991 | 0.0 | 0.54 Other | | 0.2222 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924961 -3.2267649 -3.2267649 -1.2722007 0.77324111 -0.98097059 -3.6088725 -3.2267649 0 925000 -3.2267707 -3.2267707 0.0064935281 0.032881508 -0.0021893877 -0.011211536 -3.2267707 0 925100 -3.2267709 -3.2267709 -0.0083390154 -0.0059379817 -0.0023878448 -0.01669122 -3.2267709 0 925200 -3.2267709 -3.2267709 -0.00033043014 -0.00014822964 0.00035703856 -0.0012000994 -3.2267709 0 925300 -3.2267709 -3.2267709 -1.9675273e-05 -1.3333869e-06 0.00015622339 -0.00021391582 -3.2267709 0 925316 -3.2267709 -3.2267709 -3.7334328e-08 -6.993866e-07 3.1904659e-07 2.6833702e-07 -3.2267709 0 Loop time of 3.85438 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 = -3.22676490209 -3.22677085918 -3.22677085918 Force two-norm initial, final = 0.00567839 4.25839e-08 Force max component initial, final = 0.00520139 9.44155e-09 Final line search alpha, max atom move = 0.5 4.72077e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4897 | 3.4897 | 3.4897 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083019 | 0.083019 | 0.083019 | 0.0 | 2.15 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.02 Other | | 0.2806 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925316 -3.2274779 -3.2274779 -2.3111948 1.4229403 -1.8222573 -6.5342676 -3.2274779 0 925400 -3.2274974 -3.2274974 -0.15107187 -0.18072992 -0.15960719 -0.11287851 -3.2274974 0 925500 -3.2274976 -3.2274976 -0.0032643488 -0.0049174567 -0.0057087249 0.00083313508 -3.2274976 0 925600 -3.2274976 -3.2274976 -0.00016934124 -7.7329565e-05 -0.00079432221 0.00036362805 -3.2274976 0 925700 -3.2274976 -3.2274976 -3.2557815e-05 -3.7931993e-06 -8.5000115e-05 -8.880132e-06 -3.2274976 0 Loop time of 4.18378 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22747789944 -3.22749763224 -3.22749763224 Force two-norm initial, final = 0.0103033 1.29136e-07 Force max component initial, final = 0.00941696 1.22484e-07 Final line search alpha, max atom move = 1 1.22484e-07 Iterations, force evaluations = 384 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8434 | 3.8434 | 3.8434 | 0.0 | 91.86 Neigh | 0.017836 | 0.017836 | 0.017836 | 0.0 | 0.43 Comm | 0.0727 | 0.0727 | 0.0727 | 0.0 | 1.74 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.02 Other | | 0.2487 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925700 -3.2284919 -3.2284919 -3.2147268 2.1163312 -2.6558059 -9.1047056 -3.2284919 0 925800 -3.2285295 -3.2285295 0.16782276 0.31555464 0.26561339 -0.077699739 -3.2285295 0 925900 -3.2285307 -3.2285307 -0.063470882 0.039048055 -0.08141878 -0.14804192 -3.2285307 0 926000 -3.2285308 -3.2285308 -0.031734232 -0.03454029 -0.070697782 0.010035376 -3.2285308 0 926100 -3.2285308 -3.2285308 0.0035119194 0.0014048623 0.0026818101 0.006449086 -3.2285308 0 926200 -3.2285308 -3.2285308 -0.00048952251 0.00094483916 -0.00024723226 -0.0021661744 -3.2285308 0 926300 -3.2285308 -3.2285308 0.0001305172 -0.00017176919 0.0001364012 0.00042691958 -3.2285308 0 926400 -3.2285308 -3.2285308 -7.8341916e-07 2.8538506e-07 -1.4220401e-07 -2.4934386e-06 -3.2285308 0 926405 -3.2285308 -3.2285308 2.0343674e-08 3.734262e-07 -7.5005433e-07 4.3765915e-07 -3.2285308 0 Loop time of 7.75273 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 = -3.22849186199 -3.22853081276 -3.22853081276 Force two-norm initial, final = 0.014442 1.66545e-09 Force max component initial, final = 0.0131195 1.08062e-09 Final line search alpha, max atom move = 0.5 5.40309e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0029 | 7.0029 | 7.0029 | 0.0 | 90.33 Neigh | 0.001575 | 0.001575 | 0.001575 | 0.0 | 0.02 Comm | 0.15487 | 0.15487 | 0.15487 | 0.0 | 2.00 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0017796 | 0.0017796 | 0.0017796 | 0.0 | 0.02 Other | | 0.5913 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926405 -3.2297622 -3.2297622 -3.9320659 2.8317144 -3.4822924 -11.14562 -3.2297622 0 926500 -3.2298193 -3.2298193 0.17194871 -0.21933229 0.60751537 0.12766304 -3.2298193 0 926600 -3.2298212 -3.2298212 -0.1435391 -0.23872676 -0.066703622 -0.12518692 -3.2298212 0 926700 -3.2298214 -3.2298214 0.0016037352 -0.071367438 0.038724204 0.03745444 -3.2298214 0 926800 -3.2298215 -3.2298215 0.011823286 0.0077824963 0.0035837818 0.024103581 -3.2298215 0 926900 -3.2298215 -3.2298215 0.0057774224 -0.0015694389 0.0037920441 0.015109662 -3.2298215 0 927000 -3.2298215 -3.2298215 0.00027126303 -0.00050011174 0.00081349836 0.00050040248 -3.2298215 0 927100 -3.2298215 -3.2298215 6.5228599e-05 2.2202525e-05 0.00022332049 -4.9837216e-05 -3.2298215 0 927111 -3.2298215 -3.2298215 3.5462764e-08 8.7102134e-07 -1.4477577e-06 6.831246e-07 -3.2298215 0 Loop time of 7.7289 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22976223261 -3.2298214764 -3.2298214764 Force two-norm initial, final = 0.0178494 3.78007e-08 Force max component initial, final = 0.0160573 9.57217e-09 Final line search alpha, max atom move = 0.5 4.78609e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9066 | 6.9066 | 6.9066 | 0.0 | 89.36 Neigh | 0.019433 | 0.019433 | 0.019433 | 0.0 | 0.25 Comm | 0.20304 | 0.20304 | 0.20304 | 0.0 | 2.63 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.0017595 | 0.0017595 | 0.0017595 | 0.0 | 0.02 Other | | 0.5978 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927111 -3.2312026 -3.2312026 -4.325374 3.6066561 -4.2705764 -12.312202 -3.2312026 0 927200 -3.2312723 -3.2312723 0.54676404 -0.14169218 0.99485872 0.78712559 -3.2312723 0 927300 -3.2312755 -3.2312755 -0.21797671 -0.28551214 0.03158157 -0.39999956 -3.2312755 0 927400 -3.2312758 -3.2312758 0.011919136 0.076329107 -0.035810211 -0.0047614883 -3.2312758 0 927500 -3.2312759 -3.2312759 -0.011332034 -0.0016365357 -0.018679616 -0.013679951 -3.2312759 0 927600 -3.2312759 -3.2312759 0.0085736366 -0.027216475 0.0081771756 0.044760209 -3.2312759 0 927700 -3.2312759 -3.2312759 0.00027416089 0.00073584879 0.0014821617 -0.0013955278 -3.2312759 0 927800 -3.2312759 -3.2312759 -0.00034158886 -9.1980833e-05 -0.00073050379 -0.00020228195 -3.2312759 0 927900 -3.2312759 -3.2312759 -4.4046212e-05 -5.8386315e-05 -1.0689014e-05 -6.3063308e-05 -3.2312759 0 928000 -3.2312759 -3.2312759 3.7520457e-05 6.0488692e-05 -1.0835791e-05 6.290847e-05 -3.2312759 0 928100 -3.2312759 -3.2312759 -1.0232381e-05 -1.7044037e-05 5.6433367e-06 -1.9296442e-05 -3.2312759 0 928200 -3.2312759 -3.2312759 4.3132566e-07 1.588728e-06 1.4571322e-06 -1.7518832e-06 -3.2312759 0 928300 -3.2312759 -3.2312759 1.5264528e-07 -1.0014154e-06 8.6602697e-07 5.9332431e-07 -3.2312759 0 928372 -3.2312759 -3.2312759 8.3718984e-09 6.3443374e-10 5.831735e-08 -3.3836089e-08 -3.2312759 0 Loop time of 13.8313 on 1 procs for 1261 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23120259139 -3.23127588703 -3.23127588703 Force two-norm initial, final = 0.0200699 9.73188e-11 Force max component initial, final = 0.0177337 8.39819e-11 Final line search alpha, max atom move = 1 8.39819e-11 Iterations, force evaluations = 1261 2517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.398 | 12.398 | 12.398 | 0.0 | 89.64 Neigh | 0.07136 | 0.07136 | 0.07136 | 0.0 | 0.52 Comm | 0.35429 | 0.35429 | 0.35429 | 0.0 | 2.56 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.0032377 | 0.0032377 | 0.0032377 | 0.0 | 0.02 Other | | 1.004 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 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 : 928372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928372 -3.2326613 -3.2326613 -4.2575988 4.3702601 -4.97304 -12.170016 -3.2326613 0 928400 -3.2327278 -3.2327278 -0.64868537 0.043188314 -0.94284071 -1.0464037 -3.2327278 0 928500 -3.2327333 -3.2327333 -0.052935111 -0.11243463 -0.039703418 -0.0066672848 -3.2327333 0 928600 -3.2327336 -3.2327336 0.15871304 0.14300028 0.20406186 0.12907699 -3.2327336 0 928700 -3.2327337 -3.2327337 -0.022168387 -0.01999153 -0.0021933878 -0.044320243 -3.2327337 0 928800 -3.2327338 -3.2327338 -0.0055453188 -0.01490099 -0.0063421571 0.0046071907 -3.2327338 0 928900 -3.2327338 -3.2327338 -0.00021010636 1.7410251e-06 -0.00014200873 -0.00049005137 -3.2327338 0 929000 -3.2327338 -3.2327338 2.6314524e-07 6.585187e-07 1.7456687e-06 -1.6147516e-06 -3.2327338 0 929100 -3.2327338 -3.2327338 -3.0373277e-07 -1.616552e-07 -1.3420761e-07 -6.1533551e-07 -3.2327338 0 929200 -3.2327338 -3.2327338 -1.5102834e-07 -2.6388983e-07 -1.6218612e-07 -2.7009071e-08 -3.2327338 0 929291 -3.2327338 -3.2327338 4.236818e-09 5.1750201e-09 1.1075445e-08 -3.5400111e-09 -3.2327338 0 Loop time of 10.0448 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23266134842 -3.23273376938 -3.23273376938 Force two-norm initial, final = 0.0205257 1.8465e-11 Force max component initial, final = 0.0175245 1.59463e-11 Final line search alpha, max atom move = 1 1.59463e-11 Iterations, force evaluations = 919 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.192 | 9.192 | 9.192 | 0.0 | 91.51 Neigh | 0.038736 | 0.038736 | 0.038736 | 0.0 | 0.39 Comm | 0.19803 | 0.19803 | 0.19803 | 0.0 | 1.97 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.00 Modify | 0.018504 | 0.018504 | 0.018504 | 0.0 | 0.18 Other | | 0.5972 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929291 -3.2339015 -3.2339015 -3.4905162 5.1093771 -5.4720186 -10.108907 -3.2339015 0 929300 -3.2339369 -3.2339369 -1.5451319 -0.95762483 -0.81285368 -2.8649173 -3.2339369 0 929400 -3.2339508 -3.2339508 0.33501086 0.76573809 0.070049914 0.16924458 -3.2339508 0 929500 -3.2339521 -3.2339521 -0.034905405 -0.17952181 0.10752065 -0.032715049 -3.2339521 0 929600 -3.2339522 -3.2339522 -0.0069768166 0.020002871 -0.043489572 0.0025562506 -3.2339522 0 929700 -3.2339523 -3.2339523 0.00044889809 -0.0038508384 0.0026926873 0.0025048454 -3.2339523 0 929800 -3.2339523 -3.2339523 -0.00083141776 -0.0030820551 0.00021877474 0.00036902711 -3.2339523 0 929900 -3.2339523 -3.2339523 -0.00045686177 -0.00064595546 -0.00036650459 -0.00035812526 -3.2339523 0 930000 -3.2339523 -3.2339523 0.0001373306 9.2435063e-05 0.00011489532 0.00020466141 -3.2339523 0 930096 -3.2339523 -3.2339523 -2.8088318e-05 -4.7813262e-05 3.3097741e-05 -6.9549432e-05 -3.2339523 0 Loop time of 8.77582 on 1 procs for 805 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 = -3.23390153995 -3.23395226396 -3.23395226396 Force two-norm initial, final = 0.0185557 1.53794e-07 Force max component initial, final = 0.014553 1.00132e-07 Final line search alpha, max atom move = 0.5 5.00658e-08 Iterations, force evaluations = 805 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7657 | 7.7657 | 7.7657 | 0.0 | 88.49 Neigh | 0.041266 | 0.041266 | 0.041266 | 0.0 | 0.47 Comm | 0.31777 | 0.31777 | 0.31777 | 0.0 | 3.62 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.0019584 | 0.0019584 | 0.0019584 | 0.0 | 0.02 Other | | 0.6488 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930096 -3.234606 -3.234606 -1.8835088 5.6202105 -5.6500587 -5.6206783 -3.234606 0 930100 -3.2346175 -3.2346175 -3.0473301 -0.81154859 -4.4238467 -3.9065952 -3.2346175 0 930200 -3.2346227 -3.2346227 -0.15106677 -0.36314903 -0.016465145 -0.073586135 -3.2346227 0 930300 -3.2346228 -3.2346228 0.038137603 0.034988367 0.040722086 0.038702354 -3.2346228 0 930400 -3.2346228 -3.2346228 0.041481172 0.049926451 0.051276599 0.023240467 -3.2346228 0 930500 -3.2346229 -3.2346229 -9.3728384e-05 0.00012290214 0.00010581658 -0.00050990387 -3.2346229 0 930600 -3.2346229 -3.2346229 1.1740729e-05 1.3885845e-05 2.4857306e-05 -3.5209639e-06 -3.2346229 0 930697 -3.2346229 -3.2346229 8.2526078e-10 -3.2029561e-09 -4.6085762e-09 1.0287315e-08 -3.2346229 0 Loop time of 6.54046 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23460597805 -3.23462285076 -3.23462285076 Force two-norm initial, final = 0.0142181 3.27145e-11 Force max component initial, final = 0.00813241 1.48077e-11 Final line search alpha, max atom move = 1 1.48077e-11 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9439 | 5.9439 | 5.9439 | 0.0 | 90.88 Neigh | 0.0015371 | 0.0015371 | 0.0015371 | 0.0 | 0.02 Comm | 0.16121 | 0.16121 | 0.16121 | 0.0 | 2.46 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0015159 | 0.0015159 | 0.0015159 | 0.0 | 0.02 Other | | 0.4321 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930697 -3.2344489 -3.2344489 0.60620708 5.759162 -5.3582821 1.4177414 -3.2344489 0 930700 -3.2344506 -3.2344506 -0.072705665 -0.5121421 0.12448045 0.16954465 -3.2344506 0 930800 -3.2344514 -3.2344514 0.010302961 0.020604324 0.020384771 -0.010080212 -3.2344514 0 930865 -3.2344514 -3.2344514 -0.00035723365 -8.3688259e-05 0.00021785872 -0.0012058714 -3.2344514 0 Loop time of 1.82262 on 1 procs for 168 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23444885047 -3.23445139039 -3.23445139039 Force two-norm initial, final = 0.0115178 2.13707e-06 Force max component initial, final = 0.00828862 1.73549e-06 Final line search alpha, max atom move = 1 1.73549e-06 Iterations, force evaluations = 168 335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.642 | 1.642 | 1.642 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041069 | 0.041069 | 0.041069 | 0.0 | 2.25 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.02 Other | | 0.139 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930865 -3.2332419 -3.2332419 3.6657399 5.3388416 -4.5731741 10.231552 -3.2332419 0 930900 -3.233284 -3.233284 0.29743306 0.15711827 0.096419487 0.63876141 -3.233284 0 931000 -3.2332883 -3.2332883 0.066428049 -0.12343805 -0.10800263 0.43072483 -3.2332883 0 931100 -3.2332889 -3.2332889 0.013850674 0.092423072 0.02182608 -0.072697129 -3.2332889 0 931200 -3.2332891 -3.2332891 -0.011490838 -0.012310713 -0.055059388 0.032897588 -3.2332891 0 931300 -3.2332891 -3.2332891 0.012861305 0.015496085 0.0079048464 0.015182984 -3.2332891 0 931400 -3.2332891 -3.2332891 2.9021458e-05 7.1513924e-05 -8.8228823e-05 0.00010377927 -3.2332891 0 931500 -3.2332891 -3.2332891 4.7784785e-06 3.7333707e-05 -3.1457996e-05 8.4597245e-06 -3.2332891 0 931600 -3.2332891 -3.2332891 1.9336466e-06 3.2133327e-07 4.4437379e-07 5.0352329e-06 -3.2332891 0 931700 -3.2332891 -3.2332891 1.0705034e-07 -5.2972493e-08 1.1792161e-07 2.562019e-07 -3.2332891 0 931800 -3.2332891 -3.2332891 1.7185152e-09 2.6203528e-09 3.1345642e-09 -5.9937134e-10 -3.2332891 0 931855 -3.2332891 -3.2332891 -9.2663955e-11 -1.5325678e-10 -1.2133275e-10 -3.4023372e-12 -3.2332891 0 Loop time of 10.7184 on 1 procs for 990 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23324191185 -3.23328909482 -3.23328909482 Force two-norm initial, final = 0.0183372 4.0893e-13 Force max component initial, final = 0.0147258 2.2059e-13 Final line search alpha, max atom move = 1 2.2059e-13 Iterations, force evaluations = 990 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8159 | 9.8159 | 9.8159 | 0.0 | 91.58 Neigh | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.01 Comm | 0.18886 | 0.18886 | 0.18886 | 0.0 | 1.76 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.018688 | 0.018688 | 0.018688 | 0.0 | 0.17 Other | | 0.693 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931855 -3.2310702 -3.2310702 6.6457607 4.3290913 -3.4523065 19.060497 -3.2310702 0 931900 -3.2312213 -3.2312213 -0.096790838 0.037385371 -0.26317746 -0.064580423 -3.2312213 0 932000 -3.2312245 -3.2312245 -0.019978332 -0.0038145212 0.0038870041 -0.060007479 -3.2312245 0 932083 -3.2312246 -3.2312246 0.00032322027 0.0001048306 -6.4092496e-05 0.0009289227 -3.2312246 0 Loop time of 2.52288 on 1 procs for 228 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23107022508 -3.23122455942 -3.23122455942 Force two-norm initial, final = 0.0295803 1.72664e-06 Force max component initial, final = 0.0274379 1.33707e-06 Final line search alpha, max atom move = 1 1.33707e-06 Iterations, force evaluations = 228 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1735 | 2.1735 | 2.1735 | 0.0 | 86.15 Neigh | 0.0046341 | 0.0046341 | 0.0046341 | 0.0 | 0.18 Comm | 0.065259 | 0.065259 | 0.065259 | 0.0 | 2.59 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.00 Modify | 0.016845 | 0.016845 | 0.016845 | 0.0 | 0.67 Other | | 0.2626 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932083 -3.2282672 -3.2282672 8.9176095 2.9646426 -2.2695949 26.057781 -3.2282672 0 932100 -3.2285131 -3.2285131 -0.046173747 -0.62338472 0.11691221 0.36795127 -3.2285131 0 932200 -3.2285436 -3.2285436 -0.024561129 -0.062956829 -0.14821989 0.13749334 -3.2285436 0 932300 -3.2285437 -3.2285437 -0.0037463663 0.0079537717 -0.017486512 -0.0017063585 -3.2285437 0 932400 -3.2285437 -3.2285437 6.129646e-05 -0.00030113281 0.0032666467 -0.0027816245 -3.2285437 0 932500 -3.2285437 -3.2285437 0.00016742978 -2.3924327e-05 0.0005866233 -6.0409614e-05 -3.2285437 0 932600 -3.2285437 -3.2285437 -0.00014719988 -3.3147131e-05 -0.00018460172 -0.00022385078 -3.2285437 0 932700 -3.2285437 -3.2285437 -5.9356291e-05 6.0920573e-05 -0.00020728618 -3.1703269e-05 -3.2285437 0 932795 -3.2285437 -3.2285437 -7.7041283e-07 -1.1197972e-06 -8.667704e-09 -1.1827736e-06 -3.2285437 0 Loop time of 7.66878 on 1 procs for 712 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 = -3.22826724475 -3.22854367059 -3.22854367059 Force two-norm initial, final = 0.039294 9.10947e-08 Force max component initial, final = 0.0375232 1.77637e-08 Final line search alpha, max atom move = 0.5 8.88187e-09 Iterations, force evaluations = 712 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9089 | 6.9089 | 6.9089 | 0.0 | 90.09 Neigh | 0.0061233 | 0.0061233 | 0.0061233 | 0.0 | 0.08 Comm | 0.19493 | 0.19493 | 0.19493 | 0.0 | 2.54 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0016806 | 0.0016806 | 0.0016806 | 0.0 | 0.02 Other | | 0.5569 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932795 -3.2252359 -3.2252359 10.139018 1.5800674 -1.2631949 30.100183 -3.2252359 0 932800 -3.2254688 -3.2254688 -15.458689 -12.711411 -13.57639 -20.088267 -3.2254688 0 932900 -3.2255929 -3.2255929 0.27169894 -0.17869075 -0.17030841 1.164096 -3.2255929 0 933000 -3.2255937 -3.2255937 -0.038854855 -0.035885178 0.0031930923 -0.083872479 -3.2255937 0 933100 -3.2255938 -3.2255938 0.018864994 0.018868746 0.0096020379 0.028124199 -3.2255938 0 933200 -3.2255938 -3.2255938 -0.011002324 0.012190373 -0.025115875 -0.02008147 -3.2255938 0 933300 -3.2255938 -3.2255938 0.0014844712 0.0023623672 0.00053960455 0.0015514419 -3.2255938 0 933400 -3.2255938 -3.2255938 2.1029261e-06 6.6122559e-06 -7.3850227e-06 7.0815452e-06 -3.2255938 0 933425 -3.2255938 -3.2255938 1.8086916e-06 2.3786619e-06 -4.2584598e-06 7.3058727e-06 -3.2255938 0 Loop time of 6.87604 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22523589004 -3.22559380171 -3.22559380171 Force two-norm initial, final = 0.0450312 1.36126e-08 Force max component initial, final = 0.0433646 1.05244e-08 Final line search alpha, max atom move = 1 1.05244e-08 Iterations, force evaluations = 630 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1797 | 6.1797 | 6.1797 | 0.0 | 89.87 Neigh | 0.057447 | 0.057447 | 0.057447 | 0.0 | 0.84 Comm | 0.16715 | 0.16715 | 0.16715 | 0.0 | 2.43 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 0.02 Other | | 0.4699 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933425 -3.2222856 -3.2222856 10.371158 0.43305313 -0.53933091 31.219752 -3.2222856 0 933500 -3.2226607 -3.2226607 -0.71860491 -1.3474244 -1.7064885 0.89809807 -3.2226607 0 933600 -3.222664 -3.222664 -0.06835674 -0.027745838 -0.042000993 -0.13532339 -3.222664 0 933700 -3.222664 -3.222664 0.017240962 0.027523956 0.127264 -0.10306507 -3.222664 0 933800 -3.2226641 -3.2226641 0.010266346 0.0053275009 0.0017332713 0.023738265 -3.2226641 0 933900 -3.2226641 -3.2226641 0.00084783586 -0.0037317938 -0.0014752833 0.0077505847 -3.2226641 0 934000 -3.2226641 -3.2226641 -0.0015473303 -0.0045951008 -0.0023641082 0.0023172181 -3.2226641 0 934100 -3.2226641 -3.2226641 -0.0032489766 -0.0045127485 -0.0040226122 -0.001211569 -3.2226641 0 934200 -3.2226641 -3.2226641 0.00051685081 0.0013549554 0.00015847015 3.7126848e-05 -3.2226641 0 934300 -3.2226641 -3.2226641 0.00023545157 0.00035127147 8.0006633e-05 0.00027507661 -3.2226641 0 934348 -3.2226641 -3.2226641 0.00011607803 0.00023406233 -4.8053087e-05 0.00016222484 -3.2226641 0 Loop time of 9.97314 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22228556956 -3.22266410549 -3.22266410549 Force two-norm initial, final = 0.0465913 4.40678e-07 Force max component initial, final = 0.0450028 3.37643e-07 Final line search alpha, max atom move = 1 3.37643e-07 Iterations, force evaluations = 923 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.941 | 8.941 | 8.941 | 0.0 | 89.65 Neigh | 0.023152 | 0.023152 | 0.023152 | 0.0 | 0.23 Comm | 0.30746 | 0.30746 | 0.30746 | 0.0 | 3.08 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.018548 | 0.018548 | 0.018548 | 0.0 | 0.19 Other | | 0.6826 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 934348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934348 -3.2195925 -3.2195925 9.8842026 -0.37213747 -0.084409073 30.109154 -3.2195925 0 934400 -3.219934 -3.219934 0.23633807 0.72535469 -0.090515045 0.074174554 -3.219934 0 934500 -3.2199421 -3.2199421 0.060979583 0.097498911 -0.053443548 0.13888339 -3.2199421 0 934600 -3.2199426 -3.2199426 -0.07378723 0.025617121 -0.28020625 0.033227442 -3.2199426 0 934700 -3.2199428 -3.2199428 0.0022111211 -0.0021246005 -0.016121926 0.02487989 -3.2199428 0 934800 -3.2199428 -3.2199428 0.00035377511 0.00032567363 0.003856168 -0.0031205163 -3.2199428 0 934865 -3.2199428 -3.2199428 -3.8106548e-05 0.00011600192 0.00015427746 -0.00038459902 -3.2199428 0 Loop time of 5.55912 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21959253633 -3.21994279422 -3.21994279422 Force two-norm initial, final = 0.0449031 6.22394e-07 Force max component initial, final = 0.0434281 5.54709e-07 Final line search alpha, max atom move = 1 5.54709e-07 Iterations, force evaluations = 517 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0697 | 5.0697 | 5.0697 | 0.0 | 91.20 Neigh | 0.035591 | 0.035591 | 0.035591 | 0.0 | 0.64 Comm | 0.074987 | 0.074987 | 0.074987 | 0.0 | 1.35 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.02 Other | | 0.3775 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934865 -3.2172323 -3.2172323 8.9769666 -0.84850364 0.16607127 27.613332 -3.2172323 0 934900 -3.2175106 -3.2175106 0.1274136 0.049226781 0.47915917 -0.14614516 -3.2175106 0 935000 -3.2175261 -3.2175261 -0.12190574 -0.13153172 -0.011237439 -0.22294806 -3.2175261 0 935100 -3.2175272 -3.2175272 -0.1056106 -0.12916074 -0.11496794 -0.072703111 -3.2175272 0 935200 -3.2175276 -3.2175276 -0.060308592 -0.025485801 -0.0064139827 -0.14902599 -3.2175276 0 935300 -3.2175277 -3.2175277 0.016852381 0.017685689 0.011954872 0.020916583 -3.2175277 0 935400 -3.2175277 -3.2175277 0.0055224498 0.0043083178 0.0010665173 0.011192514 -3.2175277 0 935500 -3.2175277 -3.2175277 0.0029687815 -0.00024723578 -0.002803264 0.011956844 -3.2175277 0 935600 -3.2175277 -3.2175277 -0.0012799804 -0.0010649378 -0.001501999 -0.0012730043 -3.2175277 0 935700 -3.2175277 -3.2175277 -3.7965919e-05 -0.00026471572 0.00014912365 1.6943088e-06 -3.2175277 0 935800 -3.2175277 -3.2175277 1.5786176e-05 2.8421577e-05 -2.8673791e-05 4.7610742e-05 -3.2175277 0 935900 -3.2175277 -3.2175277 6.3330152e-05 5.1720439e-05 7.8424827e-05 5.984519e-05 -3.2175277 0 935929 -3.2175277 -3.2175277 -6.4440335e-07 8.1429998e-06 -1.5618657e-05 5.5424475e-06 -3.2175277 0 Loop time of 11.54 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21723229102 -3.21752773402 -3.21752773402 Force two-norm initial, final = 0.0411766 2.97812e-08 Force max component initial, final = 0.0398526 2.2553e-08 Final line search alpha, max atom move = 0.5 1.12765e-08 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.421 | 10.421 | 10.421 | 0.0 | 90.31 Neigh | 0.019318 | 0.019318 | 0.019318 | 0.0 | 0.17 Comm | 0.20088 | 0.20088 | 0.20088 | 0.0 | 1.74 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.00 Modify | 0.0026195 | 0.0026195 | 0.0026195 | 0.0 | 0.02 Other | | 0.8954 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935929 -3.2179852 -3.2179852 -1.558444 -0.35402507 0.50119654 -4.8225034 -3.2179852 0 936000 -3.2179957 -3.2179957 -0.014920621 -0.016982175 0.026937794 -0.054717482 -3.2179957 0 936100 -3.2179957 -3.2179957 -0.0034099982 -0.0046535705 -0.0042262918 -0.0013501323 -3.2179957 0 936200 -3.2179957 -3.2179957 -0.00077409416 0.00011610879 -0.0014341223 -0.001004269 -3.2179957 0 936289 -3.2179957 -3.2179957 1.1993451e-06 -2.4050232e-05 3.1373369e-05 -3.7251022e-06 -3.2179957 0 Loop time of 3.91851 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 = -3.21798519815 -3.21799573395 -3.21799573395 Force two-norm initial, final = 0.00724022 6.88778e-08 Force max component initial, final = 0.00696408 4.53e-08 Final line search alpha, max atom move = 0.5 2.265e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6318 | 3.6318 | 3.6318 | 0.0 | 92.68 Neigh | 0.017833 | 0.017833 | 0.017833 | 0.0 | 0.46 Comm | 0.034805 | 0.034805 | 0.034805 | 0.0 | 0.89 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.02 Other | | 0.233 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 936289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936289 -3.2156864 -3.2156864 7.8132709 -1.1356258 0.37882474 24.196614 -3.2156864 0 936300 -3.215869 -3.215869 -0.50642383 -0.47233339 -0.5798474 -0.4670907 -3.215869 0 936400 -3.2159161 -3.2159161 -0.038419609 -0.0389852 -0.064767409 -0.011506218 -3.2159161 0 936500 -3.2159162 -3.2159162 -0.0079072814 -0.0081340169 0.010654454 -0.026242282 -3.2159162 0 936600 -3.2159162 -3.2159162 0.0216864 0.026110818 0.020012116 0.018936267 -3.2159162 0 936700 -3.2159162 -3.2159162 -0.00024581247 9.9177249e-05 -0.00084135822 4.7435732e-06 -3.2159162 0 936800 -3.2159162 -3.2159162 0.00011267534 0.00042533272 -2.789415e-06 -8.4517276e-05 -3.2159162 0 936900 -3.2159162 -3.2159162 -1.8503542e-07 -1.0779504e-05 6.8898717e-06 3.3345256e-06 -3.2159162 0 936993 -3.2159162 -3.2159162 -2.7053297e-08 -1.5697995e-07 1.2597147e-07 -5.0151407e-08 -3.2159162 0 Loop time of 7.66967 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 = -3.21568644978 -3.215916204 -3.215916204 Force two-norm initial, final = 0.0360976 4.18298e-10 Force max component initial, final = 0.0349378 2.268e-10 Final line search alpha, max atom move = 0.5 1.134e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9408 | 6.9408 | 6.9408 | 0.0 | 90.50 Neigh | 0.019329 | 0.019329 | 0.019329 | 0.0 | 0.25 Comm | 0.16629 | 0.16629 | 0.16629 | 0.0 | 2.17 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.02 Other | | 0.5412 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936993 -3.2140011 -3.2140011 6.6496861 -1.1722671 0.39345529 20.72787 -3.2140011 0 937000 -3.2141124 -3.2141124 0.46016533 -0.093873663 -0.15407939 1.628449 -3.2141124 0 937100 -3.214172 -3.214172 0.03596648 0.076398802 0.03841434 -0.0069137027 -3.214172 0 937200 -3.2141721 -3.2141721 -0.019368772 -0.03991066 -0.012979148 -0.0052165069 -3.2141721 0 937300 -3.2141721 -3.2141721 0.0063772555 0.0070862194 0.0097698276 0.0022757194 -3.2141721 0 937400 -3.2141721 -3.2141721 0.00074244737 -0.00099128496 0.0017286789 0.0014899481 -3.2141721 0 937500 -3.2141721 -3.2141721 1.4920097e-05 -2.6162655e-05 7.4900508e-05 -3.9775613e-06 -3.2141721 0 937600 -3.2141721 -3.2141721 -2.415437e-06 -4.3471129e-06 1.2066101e-06 -4.1058081e-06 -3.2141721 0 937700 -3.2141721 -3.2141721 -5.7240165e-09 -1.0260707e-08 -4.3153351e-09 -2.5960073e-09 -3.2141721 0 937714 -3.2141721 -3.2141721 3.2238096e-09 1.0924952e-08 -6.1456061e-09 4.8920827e-09 -3.2141721 0 Loop time of 7.78821 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 = -3.21400109137 -3.21417212803 -3.21417212803 Force two-norm initial, final = 0.0309308 4.43101e-11 Force max component initial, final = 0.0299451 1.57912e-11 Final line search alpha, max atom move = 0.5 7.89558e-12 Iterations, force evaluations = 721 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9143 | 6.9143 | 6.9143 | 0.0 | 88.78 Neigh | 0.072641 | 0.072641 | 0.072641 | 0.0 | 0.93 Comm | 0.20394 | 0.20394 | 0.20394 | 0.0 | 2.62 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0017912 | 0.0017912 | 0.0017912 | 0.0 | 0.02 Other | | 0.5952 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937714 -3.2126322 -3.2126322 5.4815947 -1.0815906 0.36066641 17.165708 -3.2126322 0 937800 -3.2127489 -3.2127489 -0.044485108 0.12448493 -0.47245572 0.21451546 -3.2127489 0 937900 -3.2127514 -3.2127514 0.00024374699 -0.0046723322 0.028195025 -0.022791452 -3.2127514 0 938000 -3.2127514 -3.2127514 -0.011497196 -0.029903079 -0.03148174 0.026893229 -3.2127514 0 938100 -3.2127514 -3.2127514 0.0037100261 -0.00074415036 0.0096293526 0.002244876 -3.2127514 0 938168 -3.2127514 -3.2127514 0.00012681357 -5.2549274e-06 0.00010765999 0.00027803565 -3.2127514 0 Loop time of 4.9606 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 = -3.2126321658 -3.21275143136 -3.21275143136 Force two-norm initial, final = 0.0256203 4.88176e-07 Force max component initial, final = 0.0248106 4.01867e-07 Final line search alpha, max atom move = 1 4.01867e-07 Iterations, force evaluations = 454 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.561 | 4.561 | 4.561 | 0.0 | 91.94 Neigh | 0.0047612 | 0.0047612 | 0.0047612 | 0.0 | 0.10 Comm | 0.10935 | 0.10935 | 0.10935 | 0.0 | 2.20 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.02 Other | | 0.2842 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938168 -3.2115569 -3.2115569 4.3503832 -0.91451514 0.30488917 13.660776 -3.2115569 0 938200 -3.2116271 -3.2116271 -0.054330531 -0.2678324 -0.11246123 0.21730204 -3.2116271 0 938300 -3.211633 -3.211633 -0.017147432 -0.07639682 0.075367142 -0.050412619 -3.211633 0 938400 -3.2116336 -3.2116336 -0.081680384 -0.24632358 -0.08442366 0.08570609 -3.2116336 0 938500 -3.2116338 -3.2116338 -0.0043443796 0.026967692 0.011853946 -0.051854776 -3.2116338 0 938600 -3.2116339 -3.2116339 0.0012097149 0.00027157669 1.515911e-05 0.003342409 -3.2116339 0 938661 -3.2116339 -3.2116339 7.8254393e-05 6.7615953e-05 -1.6001378e-05 0.0001831486 -3.2116339 0 Loop time of 5.39721 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21155693581 -3.21163386071 -3.21163386071 Force two-norm initial, final = 0.0203917 2.94808e-07 Force max component initial, final = 0.0197527 2.64826e-07 Final line search alpha, max atom move = 1 2.64826e-07 Iterations, force evaluations = 493 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.944 | 4.944 | 4.944 | 0.0 | 91.60 Neigh | 0.0048187 | 0.0048187 | 0.0048187 | 0.0 | 0.09 Comm | 0.12375 | 0.12375 | 0.12375 | 0.0 | 2.29 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.017503 | 0.017503 | 0.017503 | 0.0 | 0.32 Other | | 0.307 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938661 -3.2107539 -3.2107539 3.2693337 -0.71530729 0.24406577 10.279243 -3.2107539 0 938700 -3.2107951 -3.2107951 0.31184133 0.52458476 0.072912058 0.33802718 -3.2107951 0 938800 -3.2107978 -3.2107978 -0.043089556 -0.1052078 0.018146234 -0.042207099 -3.2107978 0 938900 -3.2107981 -3.2107981 0.14702759 0.20132349 0.012311513 0.22744777 -3.2107981 0 939000 -3.2107982 -3.2107982 -0.052358199 -0.10238771 -0.0045888055 -0.050098082 -3.2107982 0 939100 -3.2107983 -3.2107983 -0.010228315 -0.021692291 0.00037009384 -0.0093627483 -3.2107983 0 939200 -3.2107983 -3.2107983 -0.00025302934 -0.00041981342 -7.5944815e-05 -0.0002633298 -3.2107983 0 939271 -3.2107983 -3.2107983 -0.00044901927 -0.00024613366 -0.00042898894 -0.00067193522 -3.2107983 0 Loop time of 6.62568 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21075390723 -3.21079828731 -3.21079828731 Force two-norm initial, final = 0.0153458 1.22138e-06 Force max component initial, final = 0.0148681 9.71915e-07 Final line search alpha, max atom move = 1 9.71915e-07 Iterations, force evaluations = 610 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.022 | 6.022 | 6.022 | 0.0 | 90.89 Neigh | 0.035657 | 0.035657 | 0.035657 | 0.0 | 0.54 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 1.70 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.02 Other | | 0.4534 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939271 -3.2102053 -3.2102053 2.2340207 -0.50427899 0.1684245 7.0379166 -3.2102053 0 939300 -3.2102232 -3.2102232 -0.058668596 0.58000409 -0.82474115 0.068731264 -3.2102232 0 939400 -3.210226 -3.210226 0.061465198 0.0339402 -0.11802598 0.26848138 -3.210226 0 939500 -3.2102265 -3.2102265 0.07391782 0.025904798 0.045836865 0.1500118 -3.2102265 0 939600 -3.2102265 -3.2102265 0.0051102676 -0.012372983 0.0091587365 0.018545049 -3.2102265 0 939700 -3.2102265 -3.2102265 -0.0034315611 -0.0080672093 0.0025425455 -0.0047700196 -3.2102265 0 939800 -3.2102265 -3.2102265 -0.00016562129 0.00013502667 -0.00042342202 -0.00020846853 -3.2102265 0 939900 -3.2102265 -3.2102265 -0.00010916016 -0.00031122141 6.0812944e-05 -7.7072001e-05 -3.2102265 0 939975 -3.2102265 -3.2102265 -9.2350957e-08 -2.7954195e-07 2.0393651e-07 -2.0144743e-07 -3.2102265 0 Loop time of 7.62424 on 1 procs for 704 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 = -3.2102052743 -3.21022649498 -3.21022649498 Force two-norm initial, final = 0.0105081 1.5268e-09 Force max component initial, final = 0.0101824 4.04514e-10 Final line search alpha, max atom move = 0.5 2.02257e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.961 | 6.961 | 6.961 | 0.0 | 91.30 Neigh | 0.035681 | 0.035681 | 0.035681 | 0.0 | 0.47 Comm | 0.097183 | 0.097183 | 0.097183 | 0.0 | 1.27 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.017978 | 0.017978 | 0.017978 | 0.0 | 0.24 Other | | 0.5121 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939975 -3.209898 -3.209898 1.2588953 -0.28416213 0.092616262 3.9682318 -3.209898 0 940000 -3.2099042 -3.2099042 -0.10200558 -0.04639821 -0.29384791 0.03422937 -3.2099042 0 940100 -3.2099048 -3.2099048 -0.017277483 -0.027861439 0.023045009 -0.047016019 -3.2099048 0 940200 -3.2099048 -3.2099048 -0.012777055 -0.015294411 -0.012792759 -0.010243995 -3.2099048 0 940300 -3.2099048 -3.2099048 -0.00050230566 -5.4087343e-05 -0.0030764714 0.0016236417 -3.2099048 0 940400 -3.2099048 -3.2099048 0.0011032689 0.0031590783 8.31905e-06 0.00014240939 -3.2099048 0 940495 -3.2099048 -3.2099048 -0.00064489498 -0.00078271423 -0.0006678756 -0.00048409512 -3.2099048 0 Loop time of 5.59667 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20989798336 -3.20990482231 -3.20990482231 Force two-norm initial, final = 0.00592275 1.65228e-06 Force max component initial, final = 0.00574224 1.13275e-06 Final line search alpha, max atom move = 1 1.13275e-06 Iterations, force evaluations = 520 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.04 | 5.04 | 5.04 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19717 | 0.19717 | 0.19717 | 0.0 | 3.52 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.02 Other | | 0.358 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940495 -3.2098249 -3.2098249 0.31353775 -0.061565406 0.024941865 0.97723679 -3.2098249 0 940500 -3.2098251 -3.2098251 -0.31748579 -0.38979765 0.2408569 -0.80351661 -3.2098251 0 940600 -3.2098253 -3.2098253 -0.018832357 -0.016958651 -0.049148486 0.009610066 -3.2098253 0 940700 -3.2098253 -3.2098253 0.010715054 0.0024031538 0.014964298 0.01477771 -3.2098253 0 940800 -3.2098253 -3.2098253 0.00056531021 0.0043119073 -0.00052540166 -0.002090575 -3.2098253 0 940900 -3.2098253 -3.2098253 -0.00089853707 -0.00040685885 -0.0012911474 -0.00099760498 -3.2098253 0 941000 -3.2098253 -3.2098253 0.00031405806 0.0009931698 -0.00031625317 0.00026525756 -3.2098253 0 941100 -3.2098253 -3.2098253 0.00052895114 1.2984954e-05 0.00077025384 0.00080361464 -3.2098253 0 941200 -3.2098253 -3.2098253 -2.7983463e-07 3.6890291e-05 4.2683263e-05 -8.0413058e-05 -3.2098253 0 941300 -3.2098253 -3.2098253 -6.8678455e-06 -7.9010402e-06 2.1109521e-05 -3.3812018e-05 -3.2098253 0 941400 -3.2098253 -3.2098253 4.8794159e-07 -1.938749e-06 -3.5656266e-06 6.9682004e-06 -3.2098253 0 941495 -3.2098253 -3.2098253 -4.108807e-08 -2.101024e-07 -1.0273385e-08 9.7111579e-08 -3.2098253 0 Loop time of 10.8074 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 = -3.20982485492 -3.20982527517 -3.20982527517 Force two-norm initial, final = 0.00145762 3.35917e-10 Force max component initial, final = 0.00141426 3.04069e-10 Final line search alpha, max atom move = 1 3.04069e-10 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7589 | 9.7589 | 9.7589 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29072 | 0.29072 | 0.29072 | 0.0 | 2.69 Output | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.00 Modify | 0.0024672 | 0.0024672 | 0.0024672 | 0.0 | 0.02 Other | | 0.7549 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941495 -3.2099842 -3.2099842 -0.61345566 0.14310618 -0.049596875 -1.9338763 -3.2099842 0 941500 -3.2099852 -3.2099852 -0.20953348 0.56903183 0.083913196 -1.2815455 -3.2099852 0 941600 -3.2099859 -3.2099859 0.003688364 0.0034790813 0.0030918467 0.0044941639 -3.2099859 0 941700 -3.2099859 -3.2099859 -0.00069450887 -0.00065384873 -0.0002344171 -0.0011952608 -3.2099859 0 941800 -3.2099859 -3.2099859 1.4804359e-06 1.3977201e-06 -4.4889405e-07 3.4924815e-06 -3.2099859 0 941855 -3.2099859 -3.2099859 3.0602056e-10 -1.8644121e-08 4.5255738e-09 1.5036608e-08 -3.2099859 0 Loop time of 3.87157 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 = -3.2099842094 -3.20998589101 -3.20998589101 Force two-norm initial, final = 0.00288715 1.17156e-10 Force max component initial, final = 0.00279878 2.69811e-11 Final line search alpha, max atom move = 0.5 1.34905e-11 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5352 | 3.5352 | 3.5352 | 0.0 | 91.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066887 | 0.066887 | 0.066887 | 0.0 | 1.73 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.02 Other | | 0.2684 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941855 -3.2103802 -3.2103802 -1.5256237 0.32909098 -0.11838611 -4.787576 -3.2103802 0 941900 -3.2103894 -3.2103894 0.39922436 0.20729514 0.17844725 0.81193068 -3.2103894 0 942000 -3.2103904 -3.2103904 -0.04408798 -0.001928886 0.087296937 -0.21763199 -3.2103904 0 942100 -3.2103906 -3.2103906 -0.01101006 -0.016534981 -0.052868543 0.036373345 -3.2103906 0 942200 -3.2103907 -3.2103907 0.0097758483 0.0087886212 0.01866262 0.0018763042 -3.2103907 0 942300 -3.2103907 -3.2103907 0.00022301672 0.0071564846 0.0017375233 -0.0082249578 -3.2103907 0 942400 -3.2103907 -3.2103907 0.0010762355 0.00074801914 0.00114629 0.0013343972 -3.2103907 0 942420 -3.2103907 -3.2103907 -0.0009882156 -0.0007174079 -0.0008439479 -0.001403291 -3.2103907 0 Loop time of 6.08974 on 1 procs for 565 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 = -3.21038019311 -3.21039066273 -3.21039066273 Force two-norm initial, final = 0.00714461 2.59147e-06 Force max component initial, final = 0.00692841 2.03078e-06 Final line search alpha, max atom move = 1 2.03078e-06 Iterations, force evaluations = 565 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4793 | 5.4793 | 5.4793 | 0.0 | 89.98 Neigh | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.03 Comm | 0.19082 | 0.19082 | 0.19082 | 0.0 | 3.13 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.02 Other | | 0.4165 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 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 : 942420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942420 -3.2110227 -3.2110227 -2.4244537 0.50478864 -0.18239511 -7.5957546 -3.2110227 0 942500 -3.2110493 -3.2110493 0.10670593 0.12443174 0.16932504 0.026361007 -3.2110493 0 942600 -3.2110495 -3.2110495 -0.038619907 -0.02256617 -0.043223274 -0.050070278 -3.2110495 0 942700 -3.2110495 -3.2110495 0.017280738 0.018890981 0.0093520766 0.023599155 -3.2110495 0 942800 -3.2110495 -3.2110495 0.004149484 0.0026058635 0.0026035625 0.0072390261 -3.2110495 0 942900 -3.2110495 -3.2110495 -0.00045074375 1.7133192e-05 -0.00010143646 -0.001267928 -3.2110495 0 942949 -3.2110495 -3.2110495 2.6617474e-05 5.2053974e-05 -0.00015160246 0.00017940091 -3.2110495 0 Loop time of 5.71219 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21102269321 -3.21104952019 -3.21104952019 Force two-norm initial, final = 0.0113346 3.50067e-07 Force max component initial, final = 0.0109909 2.59586e-07 Final line search alpha, max atom move = 1 2.59586e-07 Iterations, force evaluations = 529 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2271 | 5.2271 | 5.2271 | 0.0 | 91.51 Neigh | 0.0015848 | 0.0015848 | 0.0015848 | 0.0 | 0.03 Comm | 0.18902 | 0.18902 | 0.18902 | 0.0 | 3.31 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.00 Modify | 0.017439 | 0.017439 | 0.017439 | 0.0 | 0.31 Other | | 0.2768 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942949 -3.211927 -3.211927 -3.3212327 0.66350673 -0.24073842 -10.386467 -3.211927 0 943000 -3.2119766 -3.2119766 0.059443152 -0.13955467 -0.081660029 0.39954415 -3.2119766 0 943100 -3.211978 -3.211978 0.0022386616 -0.0034875294 -0.0064743792 0.016677893 -3.211978 0 943200 -3.211978 -3.211978 0.00045202961 -0.0045067753 -0.003179375 0.0090422392 -3.211978 0 943300 -3.211978 -3.211978 4.0898616e-05 4.2211576e-05 4.2512569e-05 3.7971703e-05 -3.211978 0 943311 -3.211978 -3.211978 -1.9225217e-06 2.0150388e-05 1.7944105e-05 -4.3862058e-05 -3.211978 0 Loop time of 3.93384 on 1 procs for 362 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 = -3.21192701508 -3.21197798788 -3.21197798788 Force two-norm initial, final = 0.0154978 8.51048e-08 Force max component initial, final = 0.0150259 6.34534e-08 Final line search alpha, max atom move = 0.5 3.17267e-08 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5622 | 3.5622 | 3.5622 | 0.0 | 90.55 Neigh | 0.001615 | 0.001615 | 0.001615 | 0.0 | 0.04 Comm | 0.11608 | 0.11608 | 0.11608 | 0.0 | 2.95 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.02 Other | | 0.253 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943311 -3.213112 -3.213112 -4.2346335 0.78374279 -0.30590956 -13.181734 -3.213112 0 943400 -3.2131937 -3.2131937 0.11315658 -0.068688251 0.21015622 0.19800177 -3.2131937 0 943500 -3.2131946 -3.2131946 0.00091618743 -0.13875328 -0.011096837 0.15259868 -3.2131946 0 943600 -3.213195 -3.213195 0.016095059 -0.073413656 0.042835193 0.078863639 -3.213195 0 943700 -3.2131952 -3.2131952 0.0055397066 0.0021147079 0.004930933 0.0095734788 -3.2131952 0 943800 -3.2131952 -3.2131952 0.00011773419 0.00078560182 0.000616668 -0.0010490673 -3.2131952 0 943900 -3.2131952 -3.2131952 -0.0011280463 -0.0011694297 -0.0012529237 -0.0009617856 -3.2131952 0 944000 -3.2131952 -3.2131952 -1.8772707e-05 -0.00010716337 -9.0181427e-05 0.00014102668 -3.2131952 0 944016 -3.2131952 -3.2131952 2.8689542e-09 7.0694673e-07 -4.8447922e-07 -2.1386065e-07 -3.2131952 0 Loop time of 7.62358 on 1 procs for 705 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 = -3.21311195256 -3.21319521163 -3.21319521163 Force two-norm initial, final = 0.019665 2.07065e-08 Force max component initial, final = 0.0190644 4.66808e-09 Final line search alpha, max atom move = 0.5 2.33404e-09 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9519 | 6.9519 | 6.9519 | 0.0 | 91.19 Neigh | 0.0015688 | 0.0015688 | 0.0015688 | 0.0 | 0.02 Comm | 0.1495 | 0.1495 | 0.1495 | 0.0 | 1.96 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.054434 | 0.054434 | 0.054434 | 0.0 | 0.71 Other | | 0.4659 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944016 -3.214599 -3.214599 -5.1404773 0.8656102 -0.34805566 -15.938986 -3.214599 0 944100 -3.2147191 -3.2147191 -0.057368155 -0.24799166 0.1449061 -0.06901891 -3.2147191 0 944200 -3.2147215 -3.2147215 -0.035553351 0.12516569 -0.28991261 0.058086869 -3.2147215 0 944300 -3.2147222 -3.2147222 0.0056289742 0.056798211 -0.018199868 -0.02171142 -3.2147222 0 944400 -3.2147224 -3.2147224 0.0058014236 0.0057911952 0.0061842467 0.0054288289 -3.2147224 0 944500 -3.2147224 -3.2147224 -0.0015503123 -0.002060997 -0.0023157536 -0.0002741863 -3.2147224 0 944600 -3.2147224 -3.2147224 0.00084238881 0.00081124801 0.00074909294 0.00096682547 -3.2147224 0 944700 -3.2147224 -3.2147224 -7.4027073e-05 -1.9087208e-05 -7.04867e-06 -0.00019594534 -3.2147224 0 944720 -3.2147224 -3.2147224 2.3215042e-06 3.7243836e-06 4.9317882e-06 -1.6916592e-06 -3.2147224 0 Loop time of 7.6469 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 = -3.21459901187 -3.21472244517 -3.21472244517 Force two-norm initial, final = 0.0237743 2.53973e-08 Force max component initial, final = 0.0230439 7.12745e-09 Final line search alpha, max atom move = 0.5 3.56373e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9813 | 6.9813 | 6.9813 | 0.0 | 91.30 Neigh | 0.019429 | 0.019429 | 0.019429 | 0.0 | 0.25 Comm | 0.19825 | 0.19825 | 0.19825 | 0.0 | 2.59 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.017905 | 0.017905 | 0.017905 | 0.0 | 0.23 Other | | 0.4297 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944720 -3.2164075 -3.2164075 -6.0348167 0.87236437 -0.36517702 -18.611637 -3.2164075 0 944800 -3.2165766 -3.2165766 0.1729334 0.090918231 -0.3150018 0.74288376 -3.2165766 0 944900 -3.216578 -3.216578 -0.0032695406 0.016991124 -0.017805939 -0.0089938064 -3.216578 0 945000 -3.216578 -3.216578 -0.010497387 -0.0046249722 -0.0040940741 -0.022773113 -3.216578 0 945100 -3.216578 -3.216578 -3.5029186e-06 -1.6203741e-05 7.7169115e-05 -7.147413e-05 -3.216578 0 945110 -3.216578 -3.216578 -4.7215193e-06 -5.4124344e-05 3.2533126e-05 7.4266597e-06 -3.216578 0 Loop time of 4.26282 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21640752912 -3.21657800728 -3.21657800728 Force two-norm initial, final = 0.0277549 1.42907e-07 Force max component initial, final = 0.0268964 7.81749e-08 Final line search alpha, max atom move = 0.5 3.90874e-08 Iterations, force evaluations = 390 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8251 | 3.8251 | 3.8251 | 0.0 | 89.73 Neigh | 0.041318 | 0.041318 | 0.041318 | 0.0 | 0.97 Comm | 0.11772 | 0.11772 | 0.11772 | 0.0 | 2.76 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.02 Other | | 0.2775 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 945110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945110 -3.2185474 -3.2185474 -6.8798063 0.77901943 -0.33694667 -21.081492 -3.2185474 0 945200 -3.2187638 -3.2187638 0.017565473 0.73865542 -1.0351596 0.34920065 -3.2187638 0 945300 -3.2187686 -3.2187686 -0.11525708 0.088826879 -0.18864998 -0.24594814 -3.2187686 0 945400 -3.2187687 -3.2187687 -0.011051041 0.0062709764 -0.070683355 0.031259256 -3.2187687 0 945500 -3.2187688 -3.2187688 0.060572408 0.070906218 0.036357588 0.074453419 -3.2187688 0 945600 -3.2187688 -3.2187688 0.00059465984 -0.00048720375 0.0032585311 -0.00098734784 -3.2187688 0 945700 -3.2187688 -3.2187688 -7.9490676e-05 -5.0708251e-05 0.00012253845 -0.00031030223 -3.2187688 0 945800 -3.2187688 -3.2187688 -7.857779e-05 -4.8879121e-05 -0.0001431727 -4.368155e-05 -3.2187688 0 945817 -3.2187688 -3.2187688 4.1799943e-08 1.8605687e-07 -2.6063869e-08 -3.4593168e-08 -3.2187688 0 Loop time of 7.6911 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 = -3.21854744929 -3.21876877583 -3.21876877583 Force two-norm initial, final = 0.0314315 9.35664e-09 Force max component initial, final = 0.0304507 2.26288e-09 Final line search alpha, max atom move = 0.5 1.13144e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.982 | 6.982 | 6.982 | 0.0 | 90.78 Neigh | 0.0046821 | 0.0046821 | 0.0046821 | 0.0 | 0.06 Comm | 0.052531 | 0.052531 | 0.052531 | 0.0 | 0.68 Output | 0.016527 | 0.016527 | 0.016527 | 0.0 | 0.21 Modify | 0.0017085 | 0.0017085 | 0.0017085 | 0.0 | 0.02 Other | | 0.6337 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 945817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945817 -3.221006 -3.221006 -7.6004101 0.54392098 -0.23030432 -23.114847 -3.221006 0 945900 -3.2212694 -3.2212694 0.18153548 1.3180424 -2.0340091 1.2605731 -3.2212694 0 946000 -3.2212752 -3.2212752 -0.11821308 0.010618116 -0.13587888 -0.22937846 -3.2212752 0 946100 -3.2212752 -3.2212752 -0.0093579721 -0.0077637031 -0.0077755682 -0.012534645 -3.2212752 0 946177 -3.2212752 -3.2212752 7.1279224e-07 9.7277917e-05 -0.00015361482 5.847528e-05 -3.2212752 0 Loop time of 3.93349 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 = -3.22100603361 -3.22127520917 -3.22127520917 Force two-norm initial, final = 0.0344603 3.09822e-07 Force max component initial, final = 0.0333695 2.21651e-07 Final line search alpha, max atom move = 0.5 1.10825e-07 Iterations, force evaluations = 360 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5104 | 3.5104 | 3.5104 | 0.0 | 89.24 Neigh | 0.0046399 | 0.0046399 | 0.0046399 | 0.0 | 0.12 Comm | 0.11617 | 0.11617 | 0.11617 | 0.0 | 2.95 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.02 Other | | 0.3013 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946177 -3.2237263 -3.2237263 -8.1114526 0.10820757 -0.0086071773 -24.433958 -3.2237263 0 946200 -3.2239837 -3.2239837 -1.156262 -1.9675006 -2.065686 0.56440068 -3.2239837 0 946300 -3.2240216 -3.2240216 1.08532 0.70759924 1.2462147 1.302146 -3.2240216 0 946400 -3.2240285 -3.2240285 -0.26708274 -0.39861295 -0.21636382 -0.18627145 -3.2240285 0 946500 -3.2240289 -3.2240289 0.077537847 0.055831157 0.12491031 0.051872074 -3.2240289 0 946600 -3.2240289 -3.2240289 0.14343428 0.166753 0.12919821 0.13435163 -3.2240289 0 946700 -3.224029 -3.224029 -0.014655305 -0.017389131 -0.039312798 0.012736014 -3.224029 0 946800 -3.224029 -3.224029 -0.0008966022 0.0025949306 0.00024196317 -0.0055267004 -3.224029 0 946863 -3.224029 -3.224029 -0.00035289981 -0.0011090785 -0.00066211355 0.00071249256 -3.224029 0 Loop time of 7.50584 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22372627692 -3.22402896239 -3.22402896239 Force two-norm initial, final = 0.0364293 2.1341e-06 Force max component initial, final = 0.0352533 1.59904e-06 Final line search alpha, max atom move = 1 1.59904e-06 Iterations, force evaluations = 686 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7834 | 6.7834 | 6.7834 | 0.0 | 90.38 Neigh | 0.054971 | 0.054971 | 0.054971 | 0.0 | 0.73 Comm | 0.16514 | 0.16514 | 0.16514 | 0.0 | 2.20 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.001617 | 0.001617 | 0.001617 | 0.0 | 0.02 Other | | 0.5004 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 946863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946863 -3.226579 -3.226579 -8.2177963 -0.57065231 0.41081806 -24.493555 -3.226579 0 946900 -3.2268615 -3.2268615 -0.058708606 0.036910847 -0.17936028 -0.03367638 -3.2268615 0 947000 -3.2268835 -3.2268835 0.0031639068 0.074343564 -0.23862112 0.17376928 -3.2268835 0 947100 -3.2268836 -3.2268836 -0.033980849 -0.057491823 -0.022385935 -0.022064788 -3.2268836 0 947200 -3.2268836 -3.2268836 -0.00069171145 0.0037768047 -0.00042279963 -0.0054291394 -3.2268836 0 947300 -3.2268836 -3.2268836 -0.00018251086 3.2944054e-05 0.00016268652 -0.00074316314 -3.2268836 0 947400 -3.2268836 -3.2268836 -0.0003368231 -0.00030870736 -0.00010768329 -0.00059407864 -3.2268836 0 947500 -3.2268836 -3.2268836 -0.00011164992 -9.2987113e-05 -0.00013096856 -0.00011099409 -3.2268836 0 947569 -3.2268836 -3.2268836 -8.5911033e-09 -6.1776356e-08 1.0712383e-07 -7.112078e-08 -3.2268836 0 Loop time of 7.71759 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22657895203 -3.22688363815 -3.22688363815 Force two-norm initial, final = 0.0365489 1.40898e-08 Force max component initial, final = 0.0353183 3.12685e-09 Final line search alpha, max atom move = 0.5 1.56343e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8318 | 6.8318 | 6.8318 | 0.0 | 88.52 Neigh | 0.0061779 | 0.0061779 | 0.0061779 | 0.0 | 0.08 Comm | 0.13806 | 0.13806 | 0.13806 | 0.0 | 1.79 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0017071 | 0.0017071 | 0.0017071 | 0.0 | 0.02 Other | | 0.7395 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 947569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947569 -3.2293335 -3.2293335 -7.7097252 -1.5168192 1.0765545 -22.688911 -3.2293335 0 947600 -3.2295791 -3.2295791 -0.8084635 -1.4789732 -0.24851951 -0.69789779 -3.2295791 0 947700 -3.2295926 -3.2295926 0.31509563 0.75162015 0.44946985 -0.25580311 -3.2295926 0 947800 -3.2295937 -3.2295937 0.098640495 0.07990498 0.1030127 0.1130038 -3.2295937 0 947900 -3.2295938 -3.2295938 0.039954884 -0.021961117 0.008737892 0.13308788 -3.2295938 0 948000 -3.2295938 -3.2295938 0.014321819 0.021784316 0.0064789935 0.014702147 -3.2295938 0 948100 -3.2295938 -3.2295938 -0.000169424 -3.7787921e-05 -0.00019771779 -0.00027276628 -3.2295938 0 948200 -3.2295938 -3.2295938 -9.8206484e-06 -0.00011898717 -2.4249381e-05 0.00011377461 -3.2295938 0 948275 -3.2295938 -3.2295938 -2.7514578e-09 -2.4422185e-09 6.8864223e-09 -1.2698577e-08 -3.2295938 0 Loop time of 7.79573 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 = -3.22933346844 -3.22959381544 -3.22959381544 Force two-norm initial, final = 0.0339676 1.84736e-09 Force max component initial, final = 0.0326976 4.39695e-10 Final line search alpha, max atom move = 0.5 2.19847e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0008 | 7.0008 | 7.0008 | 0.0 | 89.80 Neigh | 0.0063231 | 0.0063231 | 0.0063231 | 0.0 | 0.08 Comm | 0.17139 | 0.17139 | 0.17139 | 0.0 | 2.20 Output | 0.016551 | 0.016551 | 0.016551 | 0.0 | 0.21 Modify | 0.0017378 | 0.0017378 | 0.0017378 | 0.0 | 0.02 Other | | 0.599 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 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 : 948275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948275 -3.2316608 -3.2316608 -6.3966777 -2.6817014 2.0134156 -18.521747 -3.2316608 0 948300 -3.2318148 -3.2318148 0.13975772 -0.91216069 0.88484803 0.44658582 -3.2318148 0 948400 -3.231829 -3.231829 -0.71798205 -1.5327922 -0.075066361 -0.54608763 -3.231829 0 948500 -3.2318315 -3.2318315 0.064194239 0.033000624 0.27589506 -0.11631297 -3.2318315 0 948600 -3.2318318 -3.2318318 -0.01090455 0.062995483 -0.071243031 -0.024466102 -3.2318318 0 948700 -3.2318319 -3.2318319 -0.012089802 -0.0088270796 -0.019465002 -0.0079773242 -3.2318319 0 948800 -3.231832 -3.231832 -0.0059541172 -0.0022494771 -0.0099365513 -0.0056763232 -3.231832 0 948900 -3.231832 -3.231832 -0.00093485304 -0.0018814583 0.00045043661 -0.0013735374 -3.231832 0 948991 -3.231832 -3.231832 8.3540339e-06 -1.7769875e-05 4.5179523e-05 -2.347546e-06 -3.231832 0 Loop time of 7.88218 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 = -3.23166084593 -3.23183195264 -3.23183195264 Force two-norm initial, final = 0.0280765 2.57869e-07 Force max component initial, final = 0.0266789 6.50486e-08 Final line search alpha, max atom move = 0.5 3.25243e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1357 | 7.1357 | 7.1357 | 0.0 | 90.53 Neigh | 0.039513 | 0.039513 | 0.039513 | 0.0 | 0.50 Comm | 0.16705 | 0.16705 | 0.16705 | 0.0 | 2.12 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0018089 | 0.0018089 | 0.0018089 | 0.0 | 0.02 Other | | 0.5378 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 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 : 948991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948991 -3.2332056 -3.2332056 -4.2320802 -3.8745184 3.1617582 -11.98348 -3.2332056 0 949000 -3.233254 -3.233254 -1.8940414 -0.74128542 -1.1233565 -3.8174822 -3.233254 0 949100 -3.2332731 -3.2332731 -0.54959919 -0.48947048 -0.8996253 -0.25970177 -3.2332731 0 949200 -3.2332754 -3.2332754 -0.18163645 -0.18220197 -0.0042015993 -0.35850579 -3.2332754 0 949300 -3.2332756 -3.2332756 -0.01753444 -0.075789944 -0.037542395 0.06072902 -3.2332756 0 949400 -3.2332756 -3.2332756 -0.034046406 -0.017310797 -0.050002504 -0.034825915 -3.2332756 0 949500 -3.2332757 -3.2332757 -0.017227809 0.0068308177 -0.037356661 -0.021157584 -3.2332757 0 949600 -3.2332757 -3.2332757 -0.001051644 0.0028289168 -0.0042052272 -0.0017786217 -3.2332757 0 949697 -3.2332757 -3.2332757 -2.8708254e-07 5.1636762e-07 -1.4040175e-06 2.640229e-08 -3.2332757 0 Loop time of 7.79426 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 = -3.23320557329 -3.23327566084 -3.23327566084 Force two-norm initial, final = 0.0192959 6.4416e-08 Force max component initial, final = 0.0172545 1.14262e-08 Final line search alpha, max atom move = 0.5 5.7131e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.067 | 7.067 | 7.067 | 0.0 | 90.67 Neigh | 0.0061643 | 0.0061643 | 0.0061643 | 0.0 | 0.08 Comm | 0.16573 | 0.16573 | 0.16573 | 0.0 | 2.13 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0018618 | 0.0018618 | 0.0018618 | 0.0 | 0.02 Other | | 0.5533 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949697 -3.2337387 -3.2337387 -1.4866732 -4.8343197 4.292688 -3.9183879 -3.2337387 0 949700 -3.2337405 -3.2337405 0.22649682 2.5682073 -0.059384183 -1.8293326 -3.2337405 0 949800 -3.233747 -3.233747 -0.0034102121 -0.028807417 0.13105262 -0.11247583 -3.233747 0 949900 -3.233747 -3.233747 -0.0011748862 0.0074254959 -0.010774745 -0.00017540982 -3.233747 0 950000 -3.233747 -3.233747 0.0018488912 -0.00050882803 0.0053930896 0.00066241217 -3.233747 0 950100 -3.233747 -3.233747 -0.00011396791 0.0001998607 -0.00034614502 -0.00019561941 -3.233747 0 950200 -3.233747 -3.233747 5.9819252e-05 5.0672804e-05 6.8713885e-05 6.0071068e-05 -3.233747 0 950300 -3.233747 -3.233747 -2.7389102e-07 -4.1615284e-07 -2.3919894e-07 -1.6632128e-07 -3.233747 0 950400 -3.233747 -3.233747 5.9301657e-09 6.3164412e-09 9.552685e-09 1.9213708e-09 -3.233747 0 950423 -3.233747 -3.233747 5.6834612e-09 1.5239919e-09 5.409496e-10 1.4985442e-08 -3.233747 0 Loop time of 7.97132 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23373871853 -3.23374698406 -3.23374698406 Force two-norm initial, final = 0.0109962 2.34633e-11 Force max component initial, final = 0.00695909 2.15722e-11 Final line search alpha, max atom move = 0.5 1.07861e-11 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2124 | 7.2124 | 7.2124 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22025 | 0.22025 | 0.22025 | 0.0 | 2.76 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.018135 | 0.018135 | 0.018135 | 0.0 | 0.23 Other | | 0.5203 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950423 -3.2332949 -3.2332949 1.2515456 -5.3251224 5.1194701 3.9602892 -3.2332949 0 950500 -3.2333033 -3.2333033 0.14233701 0.23603564 -0.1549379 0.34591328 -3.2333033 0 950600 -3.2333034 -3.2333034 0.0027645889 0.007985951 0.0052241787 -0.0049163629 -3.2333034 0 950700 -3.2333034 -3.2333034 -0.00062282666 0.0011657651 -0.0034360872 0.00040184213 -3.2333034 0 950778 -3.2333034 -3.2333034 -1.3516503e-07 -4.1337072e-06 2.7993343e-06 9.2887778e-07 -3.2333034 0 Loop time of 3.8784 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 = -3.23329486331 -3.23330344737 -3.23330344737 Force two-norm initial, final = 0.0121679 1.12624e-07 Force max component initial, final = 0.00766501 3.26935e-08 Final line search alpha, max atom move = 0.5 1.63467e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4438 | 3.4438 | 3.4438 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067002 | 0.067002 | 0.067002 | 0.0 | 1.73 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.02 Other | | 0.3665 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950778 -3.2321496 -3.2321496 3.3640279 -5.3011307 5.435014 9.9582005 -3.2321496 0 950800 -3.2321908 -3.2321908 1.6938815 2.0200291 1.7915317 1.2700836 -3.2321908 0 950900 -3.2321944 -3.2321944 -0.0027159547 -0.18110674 0.38882792 -0.21586905 -3.2321944 0 951000 -3.2321948 -3.2321948 -0.062258987 -0.016958816 -0.10795666 -0.06186148 -3.2321948 0 951100 -3.2321948 -3.2321948 0.013070976 0.027923754 -0.0084536366 0.01974281 -3.2321948 0 951200 -3.2321948 -3.2321948 -0.00068267232 -0.00041812389 0.0005578691 -0.0021877622 -3.2321948 0 951300 -3.2321948 -3.2321948 -0.00031530296 -0.00043806118 -0.00037780397 -0.00013004372 -3.2321948 0 951400 -3.2321948 -3.2321948 3.6293095e-05 1.2162151e-05 -0.00030558534 0.00040230247 -3.2321948 0 951484 -3.2321948 -3.2321948 -1.2959586e-08 2.0444572e-06 -1.8179383e-06 -2.6539766e-07 -3.2321948 0 Loop time of 7.76623 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 = -3.23214961931 -3.23219483915 -3.23219483915 Force two-norm initial, final = 0.0184653 2.33872e-08 Force max component initial, final = 0.0143348 5.39284e-09 Final line search alpha, max atom move = 0.5 2.69642e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9671 | 6.9671 | 6.9671 | 0.0 | 89.71 Neigh | 0.0031421 | 0.0031421 | 0.0031421 | 0.0 | 0.04 Comm | 0.15045 | 0.15045 | 0.15045 | 0.0 | 1.94 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.018063 | 0.018063 | 0.018063 | 0.0 | 0.23 Other | | 0.6272 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24966 ave 24966 max 24966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24966 Ave neighs/atom = 215.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951484 -3.2306552 -3.2306552 4.6050525 -4.8571565 5.2450844 13.42723 -3.2306552 0 951500 -3.230724 -3.230724 -0.40912167 -0.25403356 3.6085028 -4.5818342 -3.230724 0 951600 -3.2307337 -3.2307337 -0.071248482 -0.084207933 0.0093973208 -0.13893483 -3.2307337 0 951700 -3.2307339 -3.2307339 0.11602179 0.14246649 0.089175229 0.11642364 -3.2307339 0 951800 -3.230734 -3.230734 -0.015280076 -0.02094462 -0.012050976 -0.012844632 -3.230734 0 951900 -3.230734 -3.230734 0.0072743571 0.0010849077 0.014077681 0.0066604824 -3.230734 0 952000 -3.230734 -3.230734 0.0030883978 0.002561537 1.0975312e-05 0.0066926811 -3.230734 0 952100 -3.230734 -3.230734 -0.0018995058 -0.0049830452 -5.5678879e-05 -0.00065979348 -3.230734 0 952200 -3.230734 -3.230734 0.00081212266 0.0014721174 0.00089457023 6.9680382e-05 -3.230734 0 952290 -3.230734 -3.230734 0.00025860331 0.00018808082 0.00044235818 0.00014537093 -3.230734 0 Loop time of 8.83981 on 1 procs for 806 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23065524119 -3.23073396905 -3.23073396905 Force two-norm initial, final = 0.0225479 8.79597e-07 Force max component initial, final = 0.0193319 6.36961e-07 Final line search alpha, max atom move = 1 6.36961e-07 Iterations, force evaluations = 806 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9828 | 7.9828 | 7.9828 | 0.0 | 90.30 Neigh | 0.0046926 | 0.0046926 | 0.0046926 | 0.0 | 0.05 Comm | 0.18806 | 0.18806 | 0.18806 | 0.0 | 2.13 Output | 0.016577 | 0.016577 | 0.016577 | 0.0 | 0.19 Modify | 0.002039 | 0.002039 | 0.002039 | 0.0 | 0.02 Other | | 0.6456 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 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 : 952290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952290 -3.2291029 -3.2291029 4.9924778 -4.1645989 4.6870499 14.454982 -3.2291029 0 952300 -3.2291723 -3.2291723 -5.635627 -8.3577421 -1.381846 -7.1672929 -3.2291723 0 952400 -3.2291889 -3.2291889 -0.10200054 -0.13128954 -0.20582546 0.031113366 -3.2291889 0 952500 -3.2291906 -3.2291906 -0.20349846 -0.098152333 -0.019441049 -0.492902 -3.2291906 0 952600 -3.2291915 -3.2291915 -0.23163004 -0.17654265 -0.18180109 -0.33654638 -3.2291915 0 952700 -3.2291922 -3.2291922 0.012666689 0.13315744 -0.028196662 -0.066960705 -3.2291922 0 952800 -3.2291923 -3.2291923 0.0039216208 0.014070806 0.039206532 -0.041512475 -3.2291923 0 952900 -3.2291923 -3.2291923 0.022216578 0.0043451212 -0.0041333836 0.066437997 -3.2291923 0 953000 -3.2291924 -3.2291924 -0.00055060033 -0.0032920184 -0.00070235962 0.002342577 -3.2291924 0 953100 -3.2291924 -3.2291924 -0.00019671152 -0.00025832387 -0.00015118383 -0.00018062688 -3.2291924 0 953200 -3.2291924 -3.2291924 4.1018148e-05 0.00015041144 3.7564995e-05 -6.4921987e-05 -3.2291924 0 953300 -3.2291924 -3.2291924 1.2033253e-06 -3.7658662e-07 -4.2516252e-07 4.4117252e-06 -3.2291924 0 953346 -3.2291924 -3.2291924 -5.8443057e-10 -3.4745074e-08 7.9888971e-09 2.5002885e-08 -3.2291924 0 Loop time of 11.5939 on 1 procs for 1056 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 = -3.22910290337 -3.22919235708 -3.22919235708 Force two-norm initial, final = 0.023401 7.58207e-11 Force max component initial, final = 0.0208166 5.00573e-11 Final line search alpha, max atom move = 0.5 2.50287e-11 Iterations, force evaluations = 1056 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.378 | 10.378 | 10.378 | 0.0 | 89.51 Neigh | 0.020993 | 0.020993 | 0.020993 | 0.0 | 0.18 Comm | 0.26546 | 0.26546 | 0.26546 | 0.0 | 2.29 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.01881 | 0.01881 | 0.01881 | 0.0 | 0.16 Other | | 0.9105 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 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 : 953346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953346 -3.2276809 -3.2276809 4.7119108 -3.3851189 3.923257 13.597594 -3.2276809 0 953400 -3.2277581 -3.2277581 -0.20912819 -0.27547087 0.034392853 -0.38630655 -3.2277581 0 953500 -3.2277597 -3.2277597 -0.022775869 -0.014497881 0.096905599 -0.15073533 -3.2277597 0 953600 -3.2277598 -3.2277598 0.0089035427 0.015750992 0.007797311 0.0031623249 -3.2277598 0 953700 -3.2277598 -3.2277598 3.2138367e-05 8.6358556e-05 1.9081563e-05 -9.025018e-06 -3.2277598 0 953800 -3.2277598 -3.2277598 -0.0013084773 -0.0018625091 -0.0016714826 -0.00039144024 -3.2277598 0 953900 -3.2277598 -3.2277598 -1.0856796e-05 -1.7082798e-05 -1.5067341e-05 -4.2024855e-07 -3.2277598 0 954000 -3.2277598 -3.2277598 -3.2857269e-07 -5.5789284e-07 -5.4405057e-07 1.1622534e-07 -3.2277598 0 954045 -3.2277598 -3.2277598 -8.0787778e-09 2.667493e-08 2.064136e-08 -7.1552623e-08 -3.2277598 0 Loop time of 7.68142 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22768088892 -3.22775977555 -3.22775977555 Force two-norm initial, final = 0.0216326 1.94584e-10 Force max component initial, final = 0.0195872 1.03067e-10 Final line search alpha, max atom move = 1 1.03067e-10 Iterations, force evaluations = 699 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9447 | 6.9447 | 6.9447 | 0.0 | 90.41 Neigh | 0.023519 | 0.023519 | 0.023519 | 0.0 | 0.31 Comm | 0.13395 | 0.13395 | 0.13395 | 0.0 | 1.74 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0016763 | 0.0016763 | 0.0016763 | 0.0 | 0.02 Other | | 0.5773 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954045 -3.226494 -3.226494 4.0271624 -2.5878235 3.0892552 11.580056 -3.226494 0 954100 -3.2265496 -3.2265496 -0.11259647 0.25702496 -0.23384244 -0.36097193 -3.2265496 0 954200 -3.2265513 -3.2265513 -0.16549217 -0.24058463 -0.2488287 -0.0070631955 -3.2265513 0 954300 -3.2265514 -3.2265514 0.017516375 -0.0018127373 -0.013647177 0.068009038 -3.2265514 0 954400 -3.2265514 -3.2265514 0.0022011761 -0.025100105 -0.013032966 0.044736599 -3.2265514 0 954500 -3.2265514 -3.2265514 0.00041421262 0.00033110351 0.00011815043 0.0007933839 -3.2265514 0 954600 -3.2265514 -3.2265514 3.6740458e-05 7.2488738e-05 4.2423948e-05 -4.6913105e-06 -3.2265514 0 954700 -3.2265514 -3.2265514 1.8743962e-07 2.3948492e-07 3.3816878e-07 -1.5334849e-08 -3.2265514 0 954800 -3.2265514 -3.2265514 -1.7379098e-08 4.9925157e-08 -8.9173851e-08 -1.28886e-08 -3.2265514 0 954900 -3.2265514 -3.2265514 -2.5829762e-09 -3.565991e-10 -5.8535249e-09 -1.5388047e-09 -3.2265514 0 955000 -3.2265514 -3.2265514 -2.7624934e-09 -1.0822045e-09 -4.4685666e-09 -2.736709e-09 -3.2265514 0 955100 -3.2265514 -3.2265514 6.3413172e-10 6.3429265e-10 5.5459212e-10 7.1351039e-10 -3.2265514 0 955109 -3.2265514 -3.2265514 -3.7794086e-11 -1.4371978e-10 1.7014405e-10 -1.3980653e-10 -3.2265514 0 Loop time of 11.6461 on 1 procs for 1064 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22649404801 -3.22655138863 -3.22655138863 Force two-norm initial, final = 0.0182354 5.24564e-13 Force max component initial, final = 0.0166854 2.45205e-13 Final line search alpha, max atom move = 1 2.45205e-13 Iterations, force evaluations = 1064 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.544 | 10.544 | 10.544 | 0.0 | 90.53 Neigh | 0.0031352 | 0.0031352 | 0.0031352 | 0.0 | 0.03 Comm | 0.26578 | 0.26578 | 0.26578 | 0.0 | 2.28 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.0026562 | 0.0026562 | 0.0026562 | 0.0 | 0.02 Other | | 0.8305 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955109 -3.2255958 -3.2255958 3.0912271 -1.8370698 2.2416765 8.8690745 -3.2255958 0 955200 -3.2256295 -3.2256295 -0.02636613 0.10661368 -0.12644368 -0.059268394 -3.2256295 0 955300 -3.2256297 -3.2256297 -0.012252372 -0.024264551 -0.0021802455 -0.01031232 -3.2256297 0 955400 -3.2256297 -3.2256297 0.0022189117 0.010048234 -0.008706745 0.0053152461 -3.2256297 0 955500 -3.2256297 -3.2256297 -0.0019396285 0.0030842059 -0.0055351665 -0.003367925 -3.2256297 0 955600 -3.2256297 -3.2256297 -0.00074254671 -7.6916602e-05 -0.001864358 -0.00028636557 -3.2256297 0 955700 -3.2256297 -3.2256297 0.0013935072 0.00084903859 -0.00068721194 0.0040186949 -3.2256297 0 955800 -3.2256297 -3.2256297 0.00052348211 0.0013009437 0.00041473191 -0.00014522925 -3.2256297 0 955900 -3.2256297 -3.2256297 -2.9416015e-05 -1.0598432e-05 -1.5457073e-05 -6.2192539e-05 -3.2256297 0 956000 -3.2256297 -3.2256297 4.5686077e-07 -2.5795922e-06 -2.2713877e-06 6.2215622e-06 -3.2256297 0 956100 -3.2256297 -3.2256297 1.4122574e-07 2.6209389e-07 2.4655118e-07 -8.4967852e-08 -3.2256297 0 956166 -3.2256297 -3.2256297 4.1178709e-10 8.7377562e-09 -7.9593399e-09 4.5694491e-10 -3.2256297 0 Loop time of 11.5546 on 1 procs for 1057 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 = -3.22559575159 -3.22562967274 -3.22562967274 Force two-norm initial, final = 0.0138801 4.61749e-11 Force max component initial, final = 0.0127822 1.25958e-11 Final line search alpha, max atom move = 0.5 6.29789e-12 Iterations, force evaluations = 1057 2103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.376 | 10.376 | 10.376 | 0.0 | 89.80 Neigh | 0.0031259 | 0.0031259 | 0.0031259 | 0.0 | 0.03 Comm | 0.33483 | 0.33483 | 0.33483 | 0.0 | 2.90 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.018815 | 0.018815 | 0.018815 | 0.0 | 0.16 Other | | 0.8212 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956166 -3.2250105 -3.2250105 2.0268268 -1.1452378 1.4198732 5.805845 -3.2250105 0 956200 -3.2250241 -3.2250241 -0.23578186 0.12373239 -1.06852 0.237442 -3.2250241 0 956300 -3.2250252 -3.2250252 -0.018493138 0.072515559 -0.090418142 -0.03757683 -3.2250252 0 956400 -3.2250252 -3.2250252 -0.026887504 -0.031445514 -0.018552769 -0.030664228 -3.2250252 0 956500 -3.2250252 -3.2250252 -0.0082897017 -0.0090009001 -0.0050469501 -0.010821255 -3.2250252 0 956569 -3.2250252 -3.2250252 9.1444796e-06 -1.396396e-06 2.3521972e-05 5.3078623e-06 -3.2250252 0 Loop time of 4.39672 on 1 procs for 403 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 = -3.22501046213 -3.22502520244 -3.22502520244 Force two-norm initial, final = 0.00905486 1.37659e-07 Force max component initial, final = 0.00836899 3.39102e-08 Final line search alpha, max atom move = 0.5 1.69551e-08 Iterations, force evaluations = 403 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9475 | 3.9475 | 3.9475 | 0.0 | 89.78 Neigh | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.04 Comm | 0.1181 | 0.1181 | 0.1181 | 0.0 | 2.69 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.01723 | 0.01723 | 0.01723 | 0.0 | 0.39 Other | | 0.3122 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 956569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956569 -3.2247481 -3.2247481 0.91829858 -0.49764729 0.63220075 2.6203423 -3.2247481 0 956600 -3.224751 -3.224751 -0.026457339 0.12798609 -0.33472659 0.12736848 -3.224751 0 956700 -3.2247511 -3.2247511 0.0012571647 0.00468766 0.0024561336 -0.0033722994 -3.2247511 0 956800 -3.2247511 -3.2247511 0.00071230774 0.00097901627 0.00084030389 0.00031760307 -3.2247511 0 956900 -3.2247511 -3.2247511 9.5261849e-06 1.5455895e-05 1.0252777e-05 2.8698825e-06 -3.2247511 0 956924 -3.2247511 -3.2247511 -2.173118e-09 -1.1636631e-07 1.4891832e-07 -3.9071364e-08 -3.2247511 0 Loop time of 3.91984 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 = -3.22474808647 -3.22475114278 -3.22475114278 Force two-norm initial, final = 0.00407932 3.13941e-09 Force max component initial, final = 0.00377763 5.66665e-10 Final line search alpha, max atom move = 0.5 2.83333e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4445 | 3.4445 | 3.4445 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15649 | 0.15649 | 0.15649 | 0.0 | 3.99 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.017144 | 0.017144 | 0.017144 | 0.0 | 0.44 Other | | 0.3016 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 956924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956924 -3.2248114 -3.2248114 -0.1957002 0.11398332 -0.12612408 -0.57495984 -3.2248114 0 957000 -3.2248116 -3.2248116 0.0091788292 -0.033310947 0.028091714 0.03275572 -3.2248116 0 957100 -3.2248116 -3.2248116 0.00069151398 0.00044259783 0.00091448107 0.00071746302 -3.2248116 0 957200 -3.2248116 -3.2248116 -2.9357361e-06 -4.7093445e-05 0.00015853452 -0.00012024829 -3.2248116 0 957268 -3.2248116 -3.2248116 -4.7632714e-06 -6.4353646e-06 1.826483e-06 -9.6809326e-06 -3.2248116 0 Loop time of 3.77168 on 1 procs for 344 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 = -3.22481144054 -3.22481158262 -3.22481158262 Force two-norm initial, final = 0.000890378 1.75142e-08 Force max component initial, final = 0.000828941 1.39574e-08 Final line search alpha, max atom move = 1 1.39574e-08 Iterations, force evaluations = 344 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3474 | 3.3474 | 3.3474 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11923 | 0.11923 | 0.11923 | 0.0 | 3.16 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.00 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.02 Other | | 0.3041 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957268 -3.2251996 -3.2251996 -1.2711791 0.70915963 -0.86206532 -3.6606317 -3.2251996 0 957300 -3.2252052 -3.2252052 0.23475538 0.34408973 0.19118392 0.16899248 -3.2252052 0 957400 -3.2252057 -3.2252057 -0.018852786 -0.018986957 0.030486563 -0.068057965 -3.2252057 0 957500 -3.2252057 -3.2252057 0.0035774435 0.0094445274 -0.028322524 0.029610327 -3.2252057 0 957600 -3.2252057 -3.2252057 0.00019296344 0.00080417249 0.0033254646 -0.0035507467 -3.2252057 0 957700 -3.2252057 -3.2252057 0.00075837812 0.0009848055 0.00064443885 0.00064589001 -3.2252057 0 957800 -3.2252057 -3.2252057 -0.00040723501 -0.00023950965 -0.00017198372 -0.00081021166 -3.2252057 0 957900 -3.2252057 -3.2252057 1.5437175e-07 -6.0971184e-07 1.3238592e-07 9.4044117e-07 -3.2252057 0 957973 -3.2252057 -3.2252057 1.186085e-08 -2.7009701e-07 2.2419487e-07 8.1484684e-08 -3.2252057 0 Loop time of 7.71438 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 = -3.22519961661 -3.22520571989 -3.22520571989 Force two-norm initial, final = 0.00569341 5.79108e-10 Force max component initial, final = 0.0052776 3.89367e-10 Final line search alpha, max atom move = 0.5 1.94684e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0421 | 7.0421 | 7.0421 | 0.0 | 91.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13747 | 0.13747 | 0.13747 | 0.0 | 1.78 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.01795 | 0.01795 | 0.01795 | 0.0 | 0.23 Other | | 0.5166 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957973 -3.2259068 -3.2259068 -2.3063151 1.2959272 -1.5947122 -6.6201603 -3.2259068 0 958000 -3.2259249 -3.2259249 -0.27776595 -0.4677317 -0.17451982 -0.19104632 -3.2259249 0 958100 -3.225927 -3.225927 0.092024893 0.12991172 -0.009262962 0.15542592 -3.225927 0 958200 -3.225927 -3.225927 -0.0040014973 -0.0062180249 -0.0023920355 -0.0033944316 -3.225927 0 958300 -3.225927 -3.225927 0.00072977018 0.00081926398 0.0010758851 0.00029416151 -3.225927 0 958328 -3.225927 -3.225927 -4.9757186e-08 6.7352112e-07 -3.5355723e-07 -4.6923544e-07 -3.225927 0 Loop time of 3.89552 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 = -3.22590681382 -3.22592698031 -3.22592698031 Force two-norm initial, final = 0.0103097 6.24812e-08 Force max component initial, final = 0.00954364 1.38521e-08 Final line search alpha, max atom move = 0.5 6.92607e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5688 | 3.5688 | 3.5688 | 0.0 | 91.61 Neigh | 0.0015643 | 0.0015643 | 0.0015643 | 0.0 | 0.04 Comm | 0.038774 | 0.038774 | 0.038774 | 0.0 | 1.00 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.02 Other | | 0.2853 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958328 -3.2269173 -3.2269173 -3.2219194 1.9192153 -2.3218576 -9.263116 -3.2269173 0 958400 -3.2269553 -3.2269553 -0.37231407 -0.65058898 0.35909258 -0.8254458 -3.2269553 0 958500 -3.2269572 -3.2269572 0.044363964 -0.13162788 -0.00096558084 0.26568535 -3.2269572 0 958600 -3.2269574 -3.2269574 -0.0039548372 0.029633251 -0.006561477 -0.034936285 -3.2269574 0 958700 -3.2269574 -3.2269574 -0.013276352 -0.014401524 -0.014809823 -0.010617709 -3.2269574 0 958800 -3.2269574 -3.2269574 -0.0031409942 -0.0029585661 -0.0026509043 -0.0038135123 -3.2269574 0 958900 -3.2269574 -3.2269574 -0.00041268848 -0.00033738708 -0.00049012761 -0.00041055076 -3.2269574 0 958961 -3.2269574 -3.2269574 6.9891979e-05 0.00010071077 7.7411643e-05 3.1553519e-05 -3.2269574 0 Loop time of 7.00149 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22691726654 -3.22695740834 -3.22695740834 Force two-norm initial, final = 0.014486 1.93681e-07 Force max component initial, final = 0.0133518 1.45127e-07 Final line search alpha, max atom move = 1 1.45127e-07 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3066 | 6.3066 | 6.3066 | 0.0 | 90.08 Neigh | 0.017878 | 0.017878 | 0.017878 | 0.0 | 0.26 Comm | 0.14712 | 0.14712 | 0.14712 | 0.0 | 2.10 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0015993 | 0.0015993 | 0.0015993 | 0.0 | 0.02 Other | | 0.528 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958961 -3.2281956 -3.2281956 -3.9715339 2.5643273 -3.044223 -11.434706 -3.2281956 0 959000 -3.2282523 -3.2282523 -0.64377912 -0.33256761 -0.79270084 -0.80606892 -3.2282523 0 959100 -3.228257 -3.228257 -0.022659253 0.11335484 -0.055723133 -0.12560947 -3.228257 0 959200 -3.2282575 -3.2282575 0.077051245 0.093333156 0.030537184 0.10728339 -3.2282575 0 959300 -3.2282576 -3.2282576 -0.0045472599 -0.029975741 0.0027585719 0.013575389 -3.2282576 0 959400 -3.2282577 -3.2282577 0.0062005696 0.0066684893 0.0064714377 0.0054617817 -3.2282577 0 959500 -3.2282577 -3.2282577 -0.00019808609 -0.00028688164 -0.0011935376 0.00088616094 -3.2282577 0 959600 -3.2282577 -3.2282577 -0.00078893586 -0.00029102807 -0.0010333948 -0.0010423847 -3.2282577 0 959667 -3.2282577 -3.2282577 -2.9960575e-08 2.7456935e-06 -2.2823431e-06 -5.5323212e-07 -3.2282577 0 Loop time of 7.99276 on 1 procs for 706 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22819558292 -3.22825766921 -3.22825766921 Force two-norm initial, final = 0.018002 6.49948e-08 Force max component initial, final = 0.0164785 1.30038e-08 Final line search alpha, max atom move = 0.5 6.50191e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1086 | 7.1086 | 7.1086 | 0.0 | 88.94 Neigh | 0.0031359 | 0.0031359 | 0.0031359 | 0.0 | 0.04 Comm | 0.16679 | 0.16679 | 0.16679 | 0.0 | 2.09 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.022026 | 0.022026 | 0.022026 | 0.0 | 0.28 Other | | 0.6919 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959667 -3.2296697 -3.2296697 -4.4481135 3.2410433 -3.741923 -12.843461 -3.2296697 0 959700 -3.2297388 -3.2297388 -0.98459158 0.032267096 -1.1000122 -1.8860296 -3.2297388 0 959800 -3.2297473 -3.2297473 0.16241417 -0.20559582 0.64444182 0.048396513 -3.2297473 0 959900 -3.2297489 -3.2297489 -0.060247429 -0.15033053 -0.12994666 0.099534907 -3.2297489 0 960000 -3.2297491 -3.2297491 0.025979791 0.081477138 -0.023412663 0.019874898 -3.2297491 0 960100 -3.2297491 -3.2297491 0.026257588 0.010956736 0.039521342 0.028294687 -3.2297491 0 960200 -3.2297491 -3.2297491 -0.0061716143 -0.022127058 0.0019796641 0.0016325514 -3.2297491 0 960300 -3.2297491 -3.2297491 -0.0021666717 0.0048971161 0.0043312267 -0.015728358 -3.2297491 0 960400 -3.2297491 -3.2297491 0.0019471348 0.0058693467 -0.0039109891 0.0038830469 -3.2297491 0 960500 -3.2297491 -3.2297491 0.00031582903 -3.2967906e-05 0.0006058445 0.00037461049 -3.2297491 0 960600 -3.2297491 -3.2297491 4.7168139e-06 4.7802288e-06 2.1461939e-06 7.2240191e-06 -3.2297491 0 960700 -3.2297491 -3.2297491 9.1542262e-08 1.1582718e-07 -3.4213364e-09 1.6222094e-07 -3.2297491 0 960772 -3.2297491 -3.2297491 1.7066661e-09 -4.480747e-08 4.7538357e-08 2.3891122e-09 -3.2297491 0 Loop time of 12.4626 on 1 procs for 1105 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 = -3.22966972998 -3.22974910899 -3.22974910899 Force two-norm initial, final = 0.020455 9.55303e-11 Force max component initial, final = 0.0185041 6.84765e-11 Final line search alpha, max atom move = 1 6.84765e-11 Iterations, force evaluations = 1105 2207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.251 | 11.251 | 11.251 | 0.0 | 90.28 Neigh | 0.020918 | 0.020918 | 0.020918 | 0.0 | 0.17 Comm | 0.36218 | 0.36218 | 0.36218 | 0.0 | 2.91 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.018972 | 0.018972 | 0.018972 | 0.0 | 0.15 Other | | 0.8091 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 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 : 960772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960772 -3.2312093 -3.2312093 -4.5023689 3.9232667 -4.3663423 -13.064031 -3.2312093 0 960800 -3.2312833 -3.2312833 -0.20542864 -0.69361633 -0.19189819 0.2692286 -3.2312833 0 960900 -3.2312921 -3.2312921 -0.23198543 -0.32273085 0.23607533 -0.60930078 -3.2312921 0 961000 -3.2312923 -3.2312923 -0.034256896 0.046232361 -0.034520198 -0.11448285 -3.2312923 0 961100 -3.2312923 -3.2312923 -0.00283441 -0.0086100778 -0.0094379804 0.0095448281 -3.2312923 0 961200 -3.2312924 -3.2312924 -0.0042344964 -0.0024936471 -0.0073810226 -0.0028288194 -3.2312924 0 961300 -3.2312924 -3.2312924 0.0030911842 0.0027995439 0.0083832123 -0.0019092036 -3.2312924 0 961400 -3.2312924 -3.2312924 -0.00015032928 -0.0029145637 -0.00043231942 0.0028958953 -3.2312924 0 961500 -3.2312924 -3.2312924 -3.7770791e-05 0.00011229902 -0.00043334071 0.00020772932 -3.2312924 0 961600 -3.2312924 -3.2312924 -4.9783664e-06 -3.4110116e-05 -1.6359016e-05 3.5534033e-05 -3.2312924 0 961700 -3.2312924 -3.2312924 -3.1616187e-05 -8.3213031e-05 1.7863295e-05 -2.9498826e-05 -3.2312924 0 961722 -3.2312924 -3.2312924 -1.5692667e-05 -2.5331524e-05 -1.2206343e-05 -9.540133e-06 -3.2312924 0 Loop time of 10.6114 on 1 procs for 950 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 = -3.23120929357 -3.23129235626 -3.23129235626 Force two-norm initial, final = 0.0212605 5.18982e-08 Force max component initial, final = 0.0188168 3.64707e-08 Final line search alpha, max atom move = 1 3.64707e-08 Iterations, force evaluations = 950 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5539 | 9.5539 | 9.5539 | 0.0 | 90.03 Neigh | 0.020955 | 0.020955 | 0.020955 | 0.0 | 0.20 Comm | 0.22814 | 0.22814 | 0.22814 | 0.0 | 2.15 Output | 0.016654 | 0.016654 | 0.016654 | 0.0 | 0.16 Modify | 0.018571 | 0.018571 | 0.018571 | 0.0 | 0.18 Other | | 0.7732 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961722 -3.2326025 -3.2326025 -3.9380373 4.5617481 -4.83755 -11.53831 -3.2326025 0 961800 -3.2326641 -3.2326641 -0.44808267 0.12989671 -0.33383028 -1.1403144 -3.2326641 0 961900 -3.2326674 -3.2326674 0.065963895 -0.26775818 0.21471142 0.25093844 -3.2326674 0 962000 -3.2326678 -3.2326678 -0.067913929 -0.019431525 -0.13084326 -0.053467007 -3.2326678 0 962100 -3.2326679 -3.2326679 0.076587457 0.1096295 0.063717747 0.056415123 -3.2326679 0 962200 -3.2326679 -3.2326679 0.002957895 0.0061435996 -0.000668874 0.0033989595 -3.2326679 0 962300 -3.2326679 -3.2326679 -0.00015645982 -0.0001737669 -0.00019562562 -9.9986925e-05 -3.2326679 0 962400 -3.2326679 -3.2326679 2.0493726e-05 -0.00017768875 0.00021330195 2.5867976e-05 -3.2326679 0 962428 -3.2326679 -3.2326679 -8.3612487e-08 -7.6623191e-08 -2.9050019e-07 1.1628592e-07 -3.2326679 0 Loop time of 7.87804 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 = -3.23260252908 -3.23266791302 -3.23266791302 Force two-norm initial, final = 0.0197159 3.34422e-08 Force max component initial, final = 0.0166148 5.706e-09 Final line search alpha, max atom move = 0.5 2.853e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0259 | 7.0259 | 7.0259 | 0.0 | 89.18 Neigh | 0.038788 | 0.038788 | 0.038788 | 0.0 | 0.49 Comm | 0.23674 | 0.23674 | 0.23674 | 0.0 | 3.01 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0016103 | 0.0016103 | 0.0016103 | 0.0 | 0.02 Other | | 0.5747 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 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 : 962428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962428 -3.2335512 -3.2335512 -2.5717501 5.0171302 -5.0353806 -7.697 -3.2335512 0 962500 -3.2335806 -3.2335806 0.45690683 0.60259309 0.49543284 0.27269455 -3.2335806 0 962600 -3.233581 -3.233581 -0.028230144 -0.041502854 -0.027343296 -0.015844282 -3.233581 0 962700 -3.233581 -3.233581 0.00015750275 0.00062520103 0.00019462625 -0.00034731904 -3.233581 0 962783 -3.233581 -3.233581 -5.2119923e-09 1.9913943e-06 -1.2020396e-06 -8.0499066e-07 -3.233581 0 Loop time of 3.90176 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 = -3.23355116989 -3.23358098885 -3.23358098885 Force two-norm initial, final = 0.0153947 5.15778e-08 Force max component initial, final = 0.011081 1.0121e-08 Final line search alpha, max atom move = 0.5 5.06051e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5255 | 3.5255 | 3.5255 | 0.0 | 90.36 Neigh | 0.0030682 | 0.0030682 | 0.0030682 | 0.0 | 0.08 Comm | 0.10487 | 0.10487 | 0.10487 | 0.0 | 2.69 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.02 Other | | 0.2674 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962783 -3.2337231 -3.2337231 -0.31593868 5.1576264 -4.823261 -1.2821815 -3.2337231 0 962800 -3.2337251 -3.2337251 -0.17160474 0.22162706 -0.28168417 -0.45475711 -3.2337251 0 962900 -3.2337252 -3.2337252 0.011932028 0.018159394 0.013454528 0.0041821608 -3.2337252 0 963000 -3.2337252 -3.2337252 -0.0037012006 -0.002198779 -0.0022569856 -0.0066478373 -3.2337252 0 963100 -3.2337252 -3.2337252 -0.00027894579 -0.0008134235 -0.00060467768 0.00058126381 -3.2337252 0 963141 -3.2337252 -3.2337252 4.8204161e-07 5.6860856e-06 9.6313647e-06 -1.3871325e-05 -3.2337252 0 Loop time of 3.95753 on 1 procs for 358 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 = -3.23372305524 -3.23372523654 -3.23372523654 Force two-norm initial, final = 0.0103438 1.29497e-07 Force max component initial, final = 0.00742411 3.10972e-08 Final line search alpha, max atom move = 0.5 1.55486e-08 Iterations, force evaluations = 358 713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.568 | 3.568 | 3.568 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067124 | 0.067124 | 0.067124 | 0.0 | 1.70 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.02 Other | | 0.3215 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963141 -3.2328818 -3.2328818 2.6088682 4.8089743 -4.1559376 7.1735678 -3.2328818 0 963200 -3.2329053 -3.2329053 -0.083864003 0.010111532 -0.22216591 -0.039537629 -3.2329053 0 963300 -3.2329055 -3.2329055 -0.041005704 0.0081384603 -0.05737884 -0.073776734 -3.2329055 0 963400 -3.2329056 -3.2329056 -0.0035175982 -0.0014337051 -0.0068736631 -0.0022454266 -3.2329056 0 963500 -3.2329056 -3.2329056 0.00081547456 0.00022620452 0.0013872964 0.00083292271 -3.2329056 0 963600 -3.2329056 -3.2329056 0.00011784397 0.00032868933 -5.0647514e-05 7.5490091e-05 -3.2329056 0 963608 -3.2329056 -3.2329056 4.3213832e-05 0.00013882319 -5.119416e-05 4.2012461e-05 -3.2329056 0 Loop time of 5.13869 on 1 procs for 467 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 = -3.23288178364 -3.23290555777 -3.23290555777 Force two-norm initial, final = 0.0140934 2.25756e-07 Force max component initial, final = 0.0103258 1.99827e-07 Final line search alpha, max atom move = 1 1.99827e-07 Iterations, force evaluations = 467 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4912 | 4.4912 | 4.4912 | 0.0 | 87.40 Neigh | 0.0015349 | 0.0015349 | 0.0015349 | 0.0 | 0.03 Comm | 0.19639 | 0.19639 | 0.19639 | 0.0 | 3.82 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.02 Other | | 0.4483 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963608 -3.2310381 -3.2310381 5.6224008 3.9192893 -3.1484941 16.096407 -3.2310381 0 963700 -3.2311489 -3.2311489 -0.13267548 -0.31594178 -0.033451812 -0.048632855 -3.2311489 0 963800 -3.2311495 -3.2311495 0.015665818 -0.019649879 -0.029364625 0.09601196 -3.2311495 0 963900 -3.2311496 -3.2311496 -0.014148159 0.02239379 -0.053812411 -0.011025856 -3.2311496 0 964000 -3.2311496 -3.2311496 -0.00040693745 -0.003477136 -0.0034203214 0.0056766451 -3.2311496 0 964100 -3.2311496 -3.2311496 -8.6729697e-05 -0.0022686815 -0.0011589951 0.0031674875 -3.2311496 0 964200 -3.2311496 -3.2311496 -9.7526016e-05 -0.0016118791 -0.0011632572 0.0024825582 -3.2311496 0 964300 -3.2311496 -3.2311496 -6.4431622e-06 -3.8035912e-05 -6.9694549e-05 8.8400974e-05 -3.2311496 0 964314 -3.2311496 -3.2311496 2.6429707e-09 9.076201e-07 -1.1875761e-06 2.8788494e-07 -3.2311496 0 Loop time of 7.88712 on 1 procs for 706 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 = -3.23103814436 -3.23114956143 -3.23114956143 Force two-norm initial, final = 0.0251196 2.47566e-08 Force max component initial, final = 0.0231725 5.56026e-09 Final line search alpha, max atom move = 0.5 2.78013e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1103 | 7.1103 | 7.1103 | 0.0 | 90.15 Neigh | 0.020885 | 0.020885 | 0.020885 | 0.0 | 0.26 Comm | 0.18588 | 0.18588 | 0.18588 | 0.0 | 2.36 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0015576 | 0.0015576 | 0.0015576 | 0.0 | 0.02 Other | | 0.5682 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964314 -3.2284729 -3.2284729 8.075807 2.6736993 -2.045234 23.598956 -3.2284729 0 964400 -3.2287004 -3.2287004 -0.19348271 -0.2216367 -0.21996498 -0.13884643 -3.2287004 0 964500 -3.228702 -3.228702 0.0073348943 -0.0011440966 -0.018658519 0.041807299 -3.228702 0 964600 -3.228702 -3.228702 -0.022321764 -0.00094168975 -0.019388899 -0.046634704 -3.228702 0 964700 -3.228702 -3.228702 -0.00030102569 0.00037065678 0.00050327532 -0.0017770092 -3.228702 0 964800 -3.228702 -3.228702 0.00012048196 -1.4188242e-05 -5.8734396e-05 0.00043436851 -3.228702 0 964900 -3.228702 -3.228702 -9.465033e-07 -8.6749993e-07 -8.6311671e-07 -1.1088933e-06 -3.228702 0 964945 -3.228702 -3.228702 1.5737196e-08 -3.4884081e-08 -4.366962e-08 1.2576529e-07 -3.228702 0 Loop time of 6.97609 on 1 procs for 631 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2284728777 -3.22870202749 -3.22870202749 Force two-norm initial, final = 0.0355831 3.28085e-10 Force max component initial, final = 0.0339831 1.81087e-10 Final line search alpha, max atom move = 1 1.81087e-10 Iterations, force evaluations = 631 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1989 | 6.1989 | 6.1989 | 0.0 | 88.86 Neigh | 0.0060759 | 0.0060759 | 0.0060759 | 0.0 | 0.09 Comm | 0.22727 | 0.22727 | 0.22727 | 0.0 | 3.26 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.017674 | 0.017674 | 0.017674 | 0.0 | 0.25 Other | | 0.526 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 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 : 964945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964945 -3.2255831 -3.2255831 9.5463241 1.3868273 -1.0814901 28.333635 -3.2255831 0 965000 -3.2258947 -3.2258947 -0.55008305 -0.73021965 -1.4037115 0.48368202 -3.2258947 0 965100 -3.2259016 -3.2259016 0.0093264095 -0.16513611 0.088146197 0.10496915 -3.2259016 0 965200 -3.2259026 -3.2259026 0.08492431 0.035948496 0.12675164 0.092072797 -3.2259026 0 965300 -3.2259028 -3.2259028 0.063080352 0.061202116 0.031797519 0.09624142 -3.2259028 0 965400 -3.2259029 -3.2259029 0.0026106722 0.015199217 0.0086490632 -0.016016263 -3.2259029 0 965500 -3.2259029 -3.2259029 -0.00044118857 -0.00029025086 -0.00043437458 -0.00059894027 -3.2259029 0 965576 -3.2259029 -3.2259029 -1.1096073e-05 6.9297279e-05 -9.0000993e-08 -0.0001024955 -3.2259029 0 Loop time of 6.97838 on 1 procs for 631 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 = -3.22558312936 -3.22590294087 -3.22590294087 Force two-norm initial, final = 0.0423764 1.78873e-07 Force max component initial, final = 0.0408186 1.47646e-07 Final line search alpha, max atom move = 1 1.47646e-07 Iterations, force evaluations = 631 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4248 | 6.4248 | 6.4248 | 0.0 | 92.07 Neigh | 0.0061147 | 0.0061147 | 0.0061147 | 0.0 | 0.09 Comm | 0.14675 | 0.14675 | 0.14675 | 0.0 | 2.10 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.017758 | 0.017758 | 0.017758 | 0.0 | 0.25 Other | | 0.3827 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965576 -3.2227036 -3.2227036 9.9920358 0.28548514 -0.38512729 30.075749 -3.2227036 0 965600 -3.2230278 -3.2230278 0.16125461 -1.0050128 0.81856695 0.67020971 -3.2230278 0 965700 -3.2230566 -3.2230566 0.033876046 0.062413895 -0.053122732 0.092336974 -3.2230566 0 965800 -3.2230571 -3.2230571 0.082890225 0.25727675 0.022393969 -0.03100004 -3.2230571 0 965900 -3.2230571 -3.2230571 0.005656351 0.011729 0.024488668 -0.019248615 -3.2230571 0 966000 -3.2230571 -3.2230571 -0.0024518387 -0.0011929469 -0.011369288 0.0052067191 -3.2230571 0 966100 -3.2230571 -3.2230571 -0.00052964485 -0.0037342696 0.00027138263 0.0018739524 -3.2230571 0 966200 -3.2230571 -3.2230571 -6.5707078e-05 -0.00020946375 -0.00011866837 0.00013101089 -3.2230571 0 966300 -3.2230571 -3.2230571 -2.0051169e-06 2.8433288e-07 -7.1684611e-06 8.6877761e-07 -3.2230571 0 966400 -3.2230571 -3.2230571 -5.6989523e-07 -4.6492589e-06 3.3051343e-06 -3.6556102e-07 -3.2230571 0 966500 -3.2230571 -3.2230571 -3.4616827e-08 2.0512863e-08 -4.7832371e-09 -1.1958011e-07 -3.2230571 0 966521 -3.2230571 -3.2230571 4.2543024e-08 8.8733839e-08 4.4762224e-08 -5.8669911e-09 -3.2230571 0 Loop time of 10.547 on 1 procs for 945 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 = -3.22270359534 -3.22305713876 -3.22305713876 Force two-norm initial, final = 0.0448819 2.13825e-10 Force max component initial, final = 0.0433512 1.27991e-10 Final line search alpha, max atom move = 1 1.27991e-10 Iterations, force evaluations = 945 1887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5454 | 9.5454 | 9.5454 | 0.0 | 90.50 Neigh | 0.020115 | 0.020115 | 0.020115 | 0.0 | 0.19 Comm | 0.17991 | 0.17991 | 0.17991 | 0.0 | 1.71 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.018586 | 0.018586 | 0.018586 | 0.0 | 0.18 Other | | 0.7826 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 966521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966521 -3.2200382 -3.2200382 9.6702734 -0.48437919 0.055696904 29.439503 -3.2200382 0 966600 -3.2203728 -3.2203728 -1.0470225 -0.067985825 -2.8289664 -0.24411518 -3.2203728 0 966700 -3.2203744 -3.2203744 -0.060036971 -0.083903035 -0.044310035 -0.051897844 -3.2203744 0 966800 -3.2203745 -3.2203745 -0.0084676282 0.0087888258 -0.021395223 -0.012796487 -3.2203745 0 966900 -3.2203745 -3.2203745 0.0054857917 0.0093380589 -0.0031454377 0.010264754 -3.2203745 0 967000 -3.2203745 -3.2203745 0.00017256017 0.00082290865 -1.2541638e-05 -0.00029268649 -3.2203745 0 967100 -3.2203745 -3.2203745 -2.3778927e-05 1.453866e-05 -1.8102869e-05 -6.7772573e-05 -3.2203745 0 967200 -3.2203745 -3.2203745 -9.5350303e-06 -7.537453e-06 -1.783701e-05 -3.2306281e-06 -3.2203745 0 967232 -3.2203745 -3.2203745 6.9927166e-09 -1.8058937e-07 -4.0918618e-07 6.107537e-07 -3.2203745 0 Loop time of 7.92031 on 1 procs for 711 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 = -3.22003822549 -3.22037449914 -3.22037449914 Force two-norm initial, final = 0.0439099 1.5292e-09 Force max component initial, final = 0.0424588 8.80817e-10 Final line search alpha, max atom move = 0.5 4.40408e-10 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0417 | 7.0417 | 7.0417 | 0.0 | 88.91 Neigh | 0.019329 | 0.019329 | 0.019329 | 0.0 | 0.24 Comm | 0.16852 | 0.16852 | 0.16852 | 0.0 | 2.13 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0017703 | 0.0017703 | 0.0017703 | 0.0 | 0.02 Other | | 0.6887 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967232 -3.2176825 -3.2176825 8.8660959 -0.94021904 0.28265247 27.255854 -3.2176825 0 967300 -3.2179637 -3.2179637 -0.39392522 -1.2038759 -0.29184266 0.31394286 -3.2179637 0 967400 -3.2179702 -3.2179702 -0.18718466 0.16761064 -0.40452953 -0.32463509 -3.2179702 0 967500 -3.2179709 -3.2179709 0.19044418 0.027207353 0.30563994 0.23848526 -3.2179709 0 967600 -3.217971 -3.217971 -0.029092833 -0.029632864 -0.036315834 -0.021329801 -3.217971 0 967700 -3.217971 -3.217971 -0.013842076 -0.023733047 -0.038400817 0.020607637 -3.217971 0 967800 -3.2179711 -3.2179711 0.00018330998 -0.00020125037 -0.00038890866 0.001140089 -3.2179711 0 967900 -3.2179711 -3.2179711 0.00065056057 0.00081867867 0.00049625013 0.00063675291 -3.2179711 0 967920 -3.2179711 -3.2179711 -0.00023931709 -0.00023469379 -0.0004210826 -6.2174861e-05 -3.2179711 0 Loop time of 7.67125 on 1 procs for 688 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 = -3.21768246294 -3.21797105125 -3.21797105125 Force two-norm initial, final = 0.0406524 7.28316e-07 Force max component initial, final = 0.0393327 6.07968e-07 Final line search alpha, max atom move = 1 6.07968e-07 Iterations, force evaluations = 688 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9471 | 6.9471 | 6.9471 | 0.0 | 90.56 Neigh | 0.0045898 | 0.0045898 | 0.0045898 | 0.0 | 0.06 Comm | 0.1411 | 0.1411 | 0.1411 | 0.0 | 1.84 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0017152 | 0.0017152 | 0.0017152 | 0.0 | 0.02 Other | | 0.5764 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 967920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967920 -3.2185208 -3.2185208 -1.8666469 -0.41955548 0.57675128 -5.7571364 -3.2185208 0 968000 -3.2185359 -3.2185359 -0.082397389 -0.10530783 -0.12182787 -0.020056469 -3.2185359 0 968100 -3.2185359 -3.2185359 -0.0013520211 0.0063289938 0.011060635 -0.021445692 -3.2185359 0 968200 -3.2185359 -3.2185359 0.00011433979 9.2889545e-05 7.6352908e-05 0.00017377691 -3.2185359 0 968275 -3.2185359 -3.2185359 -1.1478285e-07 2.1918847e-07 -1.3533799e-07 -4.2819903e-07 -3.2185359 0 Loop time of 3.9183 on 1 procs for 355 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 = -3.21852083781 -3.21853592784 -3.21853592784 Force two-norm initial, final = 0.00864058 2.84609e-08 Force max component initial, final = 0.00831285 5.73813e-09 Final line search alpha, max atom move = 0.5 2.86906e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5503 | 3.5503 | 3.5503 | 0.0 | 90.61 Neigh | 0.00155 | 0.00155 | 0.00155 | 0.0 | 0.04 Comm | 0.14824 | 0.14824 | 0.14824 | 0.0 | 3.78 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.02 Other | | 0.2173 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 968275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968275 -3.2162282 -3.2162282 7.7519681 -1.2276164 0.50201539 23.981505 -3.2162282 0 968300 -3.2164384 -3.2164384 -3.5111733 -2.1758401 -4.8076997 -3.5499802 -3.2164384 0 968400 -3.2164542 -3.2164542 -0.014754682 -0.018891929 -0.030078514 0.0047063977 -3.2164542 0 968500 -3.2164543 -3.2164543 0.024384901 0.029145606 0.036316607 0.0076924902 -3.2164543 0 968600 -3.2164543 -3.2164543 -0.0011810077 4.6784375e-05 -0.00091724009 -0.0026725674 -3.2164543 0 968623 -3.2164543 -3.2164543 0.00019837589 0.00014713603 2.2246776e-07 0.00044776916 -3.2164543 0 Loop time of 3.92124 on 1 procs for 348 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21622820027 -3.21645431046 -3.21645431046 Force two-norm initial, final = 0.0357898 7.09604e-07 Force max component initial, final = 0.0346226 6.46451e-07 Final line search alpha, max atom move = 1 6.46451e-07 Iterations, force evaluations = 348 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5391 | 3.5391 | 3.5391 | 0.0 | 90.26 Neigh | 0.019337 | 0.019337 | 0.019337 | 0.0 | 0.49 Comm | 0.071599 | 0.071599 | 0.071599 | 0.0 | 1.83 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.02 Other | | 0.2901 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968623 -3.21453 -3.21453 6.6373552 -1.2417641 0.50168354 20.652146 -3.21453 0 968700 -3.2146987 -3.2146987 0.1858234 0.83528488 -0.086354147 -0.19146053 -3.2146987 0 968800 -3.2146998 -3.2146998 0.028020093 0.019659407 -0.03255757 0.096958441 -3.2146998 0 968900 -3.2146998 -3.2146998 -0.0026367438 -0.0043861162 -0.0015422623 -0.0019818529 -3.2146998 0 968978 -3.2146998 -3.2146998 -6.7510639e-08 -6.6263048e-06 -1.6000316e-05 2.2424089e-05 -3.2146998 0 Loop time of 3.98061 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 = -3.21453000658 -3.21469984524 -3.21469984524 Force two-norm initial, final = 0.0308289 2.14608e-07 Force max component initial, final = 0.0298315 5.01408e-08 Final line search alpha, max atom move = 0.5 2.50704e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6276 | 3.6276 | 3.6276 | 0.0 | 91.13 Neigh | 0.038653 | 0.038653 | 0.038653 | 0.0 | 0.97 Comm | 0.067847 | 0.067847 | 0.067847 | 0.0 | 1.70 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.02 Other | | 0.2455 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968978 -3.213147 -3.213147 5.4842293 -1.1383407 0.44231209 17.148717 -3.213147 0 969000 -3.2132559 -3.2132559 -1.7276092 -1.6380823 -1.493985 -2.0507604 -3.2132559 0 969100 -3.213265 -3.213265 0.12360205 0.26597109 0.10919051 -0.0043554357 -3.213265 0 969200 -3.2132657 -3.2132657 0.12803586 0.12664417 0.051701317 0.20576208 -3.2132657 0 969300 -3.2132659 -3.2132659 0.017103988 0.074595702 0.076018529 -0.099302268 -3.2132659 0 969400 -3.2132661 -3.2132661 0.029238999 0.035008417 0.032951358 0.019757224 -3.2132661 0 969500 -3.2132661 -3.2132661 -0.001905964 5.98595e-05 -0.0001083575 -0.005669394 -3.2132661 0 969600 -3.2132661 -3.2132661 -0.00015650615 -0.00031686493 -0.00036079637 0.00020814284 -3.2132661 0 969671 -3.2132661 -3.2132661 -7.1726895e-05 -0.00013547796 -0.00017221583 9.2513101e-05 -3.2132661 0 Loop time of 7.73197 on 1 procs for 693 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 = -3.21314704815 -3.21326608031 -3.21326608031 Force two-norm initial, final = 0.0256046 3.56013e-07 Force max component initial, final = 0.0247824 2.48967e-07 Final line search alpha, max atom move = 1 2.48967e-07 Iterations, force evaluations = 693 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.936 | 6.936 | 6.936 | 0.0 | 89.70 Neigh | 0.02164 | 0.02164 | 0.02164 | 0.0 | 0.28 Comm | 0.21516 | 0.21516 | 0.21516 | 0.0 | 2.78 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0016966 | 0.0016966 | 0.0016966 | 0.0 | 0.02 Other | | 0.5572 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969671 -3.2120592 -3.2120592 4.3604155 -0.95704808 0.36770375 13.670591 -3.2120592 0 969700 -3.2121286 -3.2121286 -1.7579237 -0.52787923 -2.6043291 -2.1415628 -3.2121286 0 969800 -3.2121361 -3.2121361 -0.062621641 -0.0054544983 -0.095113604 -0.087296819 -3.2121361 0 969900 -3.2121362 -3.2121362 0.0038676642 6.1216359e-05 0.015222066 -0.0036802894 -3.2121362 0 970000 -3.2121362 -3.2121362 0.00015596107 0.00020489615 0.00015143342 0.00011155363 -3.2121362 0 970039 -3.2121362 -3.2121362 9.272963e-05 0.00023411731 -3.4846292e-05 7.8917874e-05 -3.2121362 0 Loop time of 4.14335 on 1 procs for 368 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 = -3.21205916257 -3.21213615563 -3.21213615563 Force two-norm initial, final = 0.0204137 3.95106e-07 Force max component initial, final = 0.019764 3.38588e-07 Final line search alpha, max atom move = 0.5 1.69294e-07 Iterations, force evaluations = 368 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7668 | 3.7668 | 3.7668 | 0.0 | 90.91 Neigh | 0.004715 | 0.004715 | 0.004715 | 0.0 | 0.11 Comm | 0.16731 | 0.16731 | 0.16731 | 0.0 | 4.04 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.01712 | 0.01712 | 0.01712 | 0.0 | 0.41 Other | | 0.1872 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970039 -3.2112462 -3.2112462 3.2767651 -0.74530555 0.28316613 10.292435 -3.2112462 0 970100 -3.2112884 -3.2112884 -0.48651297 -0.30174958 -0.39598184 -0.76180748 -3.2112884 0 970200 -3.2112902 -3.2112902 -0.015732916 0.060445331 -0.010248722 -0.097395358 -3.2112902 0 970300 -3.2112906 -3.2112906 0.083798056 0.029996332 0.11245602 0.10894181 -3.2112906 0 970400 -3.2112907 -3.2112907 -0.002376654 -0.0020061912 -0.0040115808 -0.0011121899 -3.2112907 0 970500 -3.2112907 -3.2112907 0.0087086425 0.0071402921 0.011242865 0.0077427704 -3.2112907 0 970600 -3.2112907 -3.2112907 -0.0018356503 -0.0030802368 -0.0015000089 -0.00092670525 -3.2112907 0 970700 -3.2112907 -3.2112907 0.00054182107 0.00062850821 0.00047343573 0.00052351925 -3.2112907 0 970753 -3.2112907 -3.2112907 3.9203931e-06 9.4712066e-06 -6.6390754e-06 8.9290479e-06 -3.2112907 0 Loop time of 7.97847 on 1 procs for 714 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 = -3.21124619239 -3.21129065127 -3.21129065127 Force two-norm initial, final = 0.0153706 3.8869e-07 Force max component initial, final = 0.014885 8.23922e-08 Final line search alpha, max atom move = 0.5 4.11961e-08 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1868 | 7.1868 | 7.1868 | 0.0 | 90.08 Neigh | 0.019362 | 0.019362 | 0.019362 | 0.0 | 0.24 Comm | 0.15096 | 0.15096 | 0.15096 | 0.0 | 1.89 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0017507 | 0.0017507 | 0.0017507 | 0.0 | 0.02 Other | | 0.6193 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970753 -3.2106909 -3.2106909 2.2471655 -0.52424035 0.19620347 7.0695334 -3.2106909 0 970800 -3.2107097 -3.2107097 -0.0023010774 -0.52556237 0.40234038 0.11631875 -3.2107097 0 970900 -3.2107118 -3.2107118 0.18769409 -0.066950061 0.31215442 0.31787792 -3.2107118 0 971000 -3.2107122 -3.2107122 0.0094905141 -0.052685426 0.055315115 0.025841853 -3.2107122 0 971100 -3.2107122 -3.2107122 -0.0032851867 -0.019634691 0.015499936 -0.0057208051 -3.2107122 0 971200 -3.2107122 -3.2107122 0.0016051195 0.00054933105 -8.6268346e-05 0.0043522957 -3.2107122 0 971300 -3.2107122 -3.2107122 2.0411655e-05 -9.1929866e-06 4.76445e-05 2.2783452e-05 -3.2107122 0 971337 -3.2107122 -3.2107122 5.2492818e-06 -3.3928449e-07 2.556943e-05 -9.4823002e-06 -3.2107122 0 Loop time of 6.57449 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 = energy tolerance Energy initial, next-to-last, final = -3.21069092034 -3.21071221872 -3.21071221872 Force two-norm initial, final = 0.0105568 3.95718e-08 Force max component initial, final = 0.0102266 3.6994e-08 Final line search alpha, max atom move = 1 3.6994e-08 Iterations, force evaluations = 584 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9643 | 5.9643 | 5.9643 | 0.0 | 90.72 Neigh | 0.019391 | 0.019391 | 0.019391 | 0.0 | 0.29 Comm | 0.21472 | 0.21472 | 0.21472 | 0.0 | 3.27 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.017844 | 0.017844 | 0.017844 | 0.0 | 0.27 Other | | 0.358 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971337 -3.210381 -3.210381 1.2705703 -0.28869288 0.12191303 3.9784906 -3.210381 0 971400 -3.2103878 -3.2103878 -0.040290643 -0.075347054 -0.010158486 -0.03536639 -3.2103878 0 971500 -3.2103878 -3.2103878 -0.03124636 -0.041448112 -0.027191284 -0.025099684 -3.2103878 0 971600 -3.2103879 -3.2103879 -0.0001353107 6.5922789e-05 -0.00040629699 -6.5557898e-05 -3.2103879 0 971692 -3.2103879 -3.2103879 -1.4005218e-08 1.6269678e-06 1.8198121e-06 -3.4887956e-06 -3.2103879 0 Loop time of 3.98329 on 1 procs for 355 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 = -3.21038103331 -3.2103878501 -3.2103878501 Force two-norm initial, final = 0.00593873 7.73332e-09 Force max component initial, final = 0.0057562 5.04773e-09 Final line search alpha, max atom move = 0.5 2.52386e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5045 | 3.5045 | 3.5045 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1044 | 0.1044 | 0.1044 | 0.0 | 2.62 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.00 Modify | 0.017232 | 0.017232 | 0.017232 | 0.0 | 0.43 Other | | 0.357 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971692 -3.2103093 -3.2103093 0.30049471 -0.066089193 0.02442992 0.94314341 -3.2103093 0 971700 -3.2103095 -3.2103095 -0.18076331 -0.11983481 -0.29966244 -0.12279268 -3.2103095 0 971800 -3.2103096 -3.2103096 0.0060102119 -0.015023524 -0.05719029 0.09024445 -3.2103096 0 971900 -3.2103096 -3.2103096 0.0084363442 0.0047800032 0.0097256402 0.010803389 -3.2103096 0 972000 -3.2103096 -3.2103096 1.6953686e-06 -0.00019597617 0.0028890007 -0.0026879384 -3.2103096 0 972100 -3.2103096 -3.2103096 -7.9366278e-06 -0.00010462485 6.7969739e-05 1.284523e-05 -3.2103096 0 972200 -3.2103096 -3.2103096 -5.983674e-06 -6.8342769e-05 4.4440118e-05 5.951629e-06 -3.2103096 0 972260 -3.2103096 -3.2103096 -5.0433076e-06 -5.4099217e-05 3.4964523e-05 4.0047714e-06 -3.2103096 0 Loop time of 6.13841 on 1 procs for 568 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 = -3.2103092506 -3.21030964416 -3.21030964416 Force two-norm initial, final = 0.00140789 4.0131e-07 Force max component initial, final = 0.00136471 7.82824e-08 Final line search alpha, max atom move = 0.5 3.91412e-08 Iterations, force evaluations = 568 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4875 | 5.4875 | 5.4875 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1583 | 0.1583 | 0.1583 | 0.0 | 2.58 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.02 Other | | 0.491 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972260 -3.210474 -3.210474 -0.62267897 0.1568183 -0.053660184 -1.971195 -3.210474 0 972300 -3.2104756 -3.2104756 0.033755135 0.039940739 0.0065596332 0.054765034 -3.2104756 0 972400 -3.2104757 -3.2104757 0.0042694799 0.0027850443 0.0076326546 0.0023907409 -3.2104757 0 972500 -3.2104757 -3.2104757 1.5839164e-05 1.7464296e-05 1.4427243e-05 1.5625953e-05 -3.2104757 0 972600 -3.2104757 -3.2104757 9.4114176e-07 7.5091793e-07 1.8369525e-06 2.3555485e-07 -3.2104757 0 972685 -3.2104757 -3.2104757 -2.790382e-08 7.5520672e-09 1.4935336e-07 -2.4061689e-07 -3.2104757 0 Loop time of 4.7589 on 1 procs for 425 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 = -3.21047395762 -3.21047570927 -3.21047570927 Force two-norm initial, final = 0.00294476 4.23003e-10 Force max component initial, final = 0.00285235 3.48175e-10 Final line search alpha, max atom move = 1 3.48175e-10 Iterations, force evaluations = 425 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.272 | 4.272 | 4.272 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15217 | 0.15217 | 0.15217 | 0.0 | 3.20 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.02 Other | | 0.3335 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972685 -3.2108796 -3.2108796 -1.5547613 0.3407773 -0.15164424 -4.853417 -3.2108796 0 972700 -3.2108879 -3.2108879 -0.58722116 -0.31475848 -1.1426338 -0.30427116 -3.2108879 0 972800 -3.21089 -3.21089 -0.21371215 -0.070089068 -0.29749142 -0.27355597 -3.21089 0 972900 -3.2108903 -3.2108903 -0.0063952317 -0.047953137 0.1068525 -0.078085054 -3.2108903 0 973000 -3.2108903 -3.2108903 0.0050507773 -0.0012284809 0.024945832 -0.008565019 -3.2108903 0 973100 -3.2108903 -3.2108903 0.008516644 0.0092631435 0.0075322685 0.00875452 -3.2108903 0 973200 -3.2108903 -3.2108903 -0.0010842612 -0.0041364828 -0.0028224951 0.0037061945 -3.2108903 0 973300 -3.2108903 -3.2108903 -0.00043915101 -0.00028889518 -0.00031620056 -0.00071235728 -3.2108903 0 973400 -3.2108903 -3.2108903 0.00039376161 0.001067997 -0.00034215044 0.00045543826 -3.2108903 0 973500 -3.2108903 -3.2108903 1.7778775e-06 2.3460362e-06 7.6560239e-07 2.2219938e-06 -3.2108903 0 973600 -3.2108903 -3.2108903 1.2800827e-08 -8.5111551e-09 3.341673e-08 1.3496905e-08 -3.2108903 0 973700 -3.2108903 -3.2108903 1.2485109e-10 1.4204663e-10 1.2088997e-10 1.1161667e-10 -3.2108903 0 973702 -3.2108903 -3.2108903 1.1838469e-09 2.5329586e-09 -2.576546e-10 1.2762367e-09 -3.2108903 0 Loop time of 11.3603 on 1 procs for 1017 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 = -3.21087957934 -3.21089032771 -3.21089032771 Force two-norm initial, final = 0.00724508 4.1469e-12 Force max component initial, final = 0.0070226 3.66455e-12 Final line search alpha, max atom move = 1 3.66455e-12 Iterations, force evaluations = 1017 2031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.131 | 10.131 | 10.131 | 0.0 | 89.18 Neigh | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.01 Comm | 0.39905 | 0.39905 | 0.39905 | 0.0 | 3.51 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.018719 | 0.018719 | 0.018719 | 0.0 | 0.16 Other | | 0.8098 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973702 -3.2115356 -3.2115356 -2.4492702 0.5418802 -0.21932825 -7.6703624 -3.2115356 0 973800 -3.2115618 -3.2115618 -0.046398912 -0.30145546 -0.25933221 0.42159094 -3.2115618 0 973900 -3.2115628 -3.2115628 -0.11346994 -0.15922633 0.079517462 -0.26070095 -3.2115628 0 974000 -3.2115629 -3.2115629 0.033911806 0.027199528 0.047151182 0.027384707 -3.2115629 0 974100 -3.211563 -3.211563 -0.021339421 -0.0027555229 -0.050423195 -0.010839545 -3.211563 0 974200 -3.211563 -3.211563 -8.7309275e-05 -0.00022855523 3.0184577e-06 -3.6391055e-05 -3.211563 0 974300 -3.211563 -3.211563 -1.8963211e-06 -2.977923e-06 -1.1604781e-06 -1.5505623e-06 -3.211563 0 974322 -3.211563 -3.211563 5.126442e-07 3.6993733e-06 -1.8572622e-06 -3.0417848e-07 -3.211563 0 Loop time of 6.93434 on 1 procs for 620 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 = -3.21153561017 -3.21156295944 -3.21156295944 Force two-norm initial, final = 0.0114509 7.05281e-09 Force max component initial, final = 0.0110971 5.35093e-09 Final line search alpha, max atom move = 0.5 2.67546e-09 Iterations, force evaluations = 620 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2656 | 6.2656 | 6.2656 | 0.0 | 90.36 Neigh | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.02 Comm | 0.19723 | 0.19723 | 0.19723 | 0.0 | 2.84 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.02 Other | | 0.4683 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974322 -3.2124568 -3.2124568 -3.3589683 0.69645819 -0.29524528 -10.478118 -3.2124568 0 974400 -3.2125078 -3.2125078 -0.039332028 0.015720143 -0.16079104 0.027074817 -3.2125078 0 974500 -3.2125086 -3.2125086 -0.012104305 0.05007733 -0.037934155 -0.048456089 -3.2125086 0 974600 -3.2125086 -3.2125086 0.035597873 0.051961722 0.010795582 0.044036313 -3.2125086 0 974700 -3.2125086 -3.2125086 0.010355494 0.0051856636 0.014480061 0.011400756 -3.2125086 0 974800 -3.2125086 -3.2125086 0.00031931144 0.00066455795 0.00016818846 0.0001251879 -3.2125086 0 974900 -3.2125086 -3.2125086 2.836554e-07 2.8095346e-07 1.0533652e-06 -4.833525e-07 -3.2125086 0 975000 -3.2125086 -3.2125086 5.3313288e-10 3.1249177e-10 4.4691485e-09 -3.1822417e-09 -3.2125086 0 975009 -3.2125086 -3.2125086 7.3474977e-09 1.5468785e-09 3.8555855e-09 1.6640029e-08 -3.2125086 0 Loop time of 7.77504 on 1 procs for 687 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 = -3.21245683705 -3.21250862418 -3.21250862418 Force two-norm initial, final = 0.0156392 2.54207e-11 Force max component initial, final = 0.0151561 2.40687e-11 Final line search alpha, max atom move = 1 2.40687e-11 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1504 | 7.1504 | 7.1504 | 0.0 | 91.97 Neigh | 0.0015929 | 0.0015929 | 0.0015929 | 0.0 | 0.02 Comm | 0.18447 | 0.18447 | 0.18447 | 0.0 | 2.37 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.001771 | 0.001771 | 0.001771 | 0.0 | 0.02 Other | | 0.4365 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975009 -3.2136613 -3.2136613 -4.2654982 0.82872231 -0.36464243 -13.260574 -3.2136613 0 975100 -3.213744 -3.213744 0.39334977 0.48302078 0.82975774 -0.1327292 -3.213744 0 975200 -3.2137454 -3.2137454 0.039809483 0.11336034 0.062648448 -0.056580343 -3.2137454 0 975300 -3.2137454 -3.2137454 0.0064346423 0.061636221 0.0078522635 -0.050184558 -3.2137454 0 975400 -3.2137454 -3.2137454 -0.0014190287 -0.0033274305 -0.0031260448 0.0021963892 -3.2137454 0 975500 -3.2137454 -3.2137454 0.0012727382 -0.0011366092 -0.0017954609 0.0067502848 -3.2137454 0 975600 -3.2137454 -3.2137454 0.00021262782 0.000174617 0.00013766264 0.00032560383 -3.2137454 0 975700 -3.2137454 -3.2137454 4.1499017e-06 4.1952655e-06 7.1825337e-06 1.0719058e-06 -3.2137454 0 975715 -3.2137454 -3.2137454 -1.8473607e-08 -3.9627759e-08 5.1605079e-09 -2.0953568e-08 -3.2137454 0 Loop time of 7.96188 on 1 procs for 706 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 = -3.21366125992 -3.21374543053 -3.21374543053 Force two-norm initial, final = 0.0197892 3.15329e-09 Force max component initial, final = 0.0191754 7.65904e-10 Final line search alpha, max atom move = 0.5 3.82952e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2401 | 7.2401 | 7.2401 | 0.0 | 90.94 Neigh | 0.0015788 | 0.0015788 | 0.0015788 | 0.0 | 0.02 Comm | 0.18798 | 0.18798 | 0.18798 | 0.0 | 2.36 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.018072 | 0.018072 | 0.018072 | 0.0 | 0.23 Other | | 0.5138 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975715 -3.2151684 -3.2151684 -5.1575713 0.92355164 -0.41153997 -15.984725 -3.2151684 0 975800 -3.2152913 -3.2152913 -0.19172462 -0.049615958 -0.72750041 0.20194251 -3.2152913 0 975900 -3.2152924 -3.2152924 0.014571533 0.046283567 0.015515017 -0.018083984 -3.2152924 0 976000 -3.2152925 -3.2152925 -0.011091433 -0.090333581 -0.038678641 0.095737923 -3.2152925 0 976100 -3.2152925 -3.2152925 0.0093438386 0.016789419 0.028226962 -0.016984866 -3.2152925 0 976200 -3.2152925 -3.2152925 0.0014175755 0.0048987024 0.0033389025 -0.0039848784 -3.2152925 0 976300 -3.2152925 -3.2152925 -1.1888756e-05 2.8085163e-06 3.429109e-05 -7.2765873e-05 -3.2152925 0 976400 -3.2152925 -3.2152925 -4.2312085e-06 5.3778115e-06 -1.5401597e-06 -1.6531277e-05 -3.2152925 0 976421 -3.2152925 -3.2152925 1.5586226e-09 1.2419528e-08 -2.2399138e-08 1.4655479e-08 -3.2152925 0 Loop time of 7.98563 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 = -3.21516838707 -3.21529248191 -3.21529248191 Force two-norm initial, final = 0.0238509 2.77945e-09 Force max component initial, final = 0.0231064 5.42475e-10 Final line search alpha, max atom move = 0.5 2.71237e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1968 | 7.1968 | 7.1968 | 0.0 | 90.12 Neigh | 0.037743 | 0.037743 | 0.037743 | 0.0 | 0.47 Comm | 0.22111 | 0.22111 | 0.22111 | 0.0 | 2.77 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 0.02 Other | | 0.5279 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976421 -3.2169938 -3.2169938 -6.0323904 0.94311131 -0.44240371 -18.597879 -3.2169938 0 976500 -3.2171539 -3.2171539 -0.62245958 -1.5185477 -0.28718036 -0.061650697 -3.2171539 0 976600 -3.2171626 -3.2171626 0.14271997 0.58380541 0.029365958 -0.18501146 -3.2171626 0 976700 -3.2171636 -3.2171636 -0.037452503 -0.0091783922 0.073342659 -0.17652177 -3.2171636 0 976800 -3.2171639 -3.2171639 -0.060500045 0.0029275765 -0.14088105 -0.043546657 -3.2171639 0 976900 -3.2171639 -3.2171639 -0.013893856 0.0029466051 -0.032654201 -0.011973972 -3.2171639 0 977000 -3.2171639 -3.2171639 -0.00074903268 -0.00033109707 -0.0014473388 -0.00046866215 -3.2171639 0 977100 -3.2171639 -3.2171639 -0.00055686714 -0.0010317184 -0.0010309795 0.00039209645 -3.2171639 0 977200 -3.2171639 -3.2171639 -0.00021772636 0.00017494869 -0.00042099081 -0.00040713697 -3.2171639 0 977300 -3.2171639 -3.2171639 4.4172468e-05 -3.614201e-05 0.00012141653 4.7242887e-05 -3.2171639 0 977400 -3.2171639 -3.2171639 9.4292177e-06 7.3741185e-06 1.1191312e-05 9.7222223e-06 -3.2171639 0 977417 -3.2171639 -3.2171639 -3.2255907e-06 -9.301509e-06 4.1533979e-06 -4.5286611e-06 -3.2171639 0 Loop time of 11.3327 on 1 procs for 996 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 = -3.21699382113 -3.21716389736 -3.21716389736 Force two-norm initial, final = 0.027744 1.63363e-08 Force max component initial, final = 0.0268724 1.34327e-08 Final line search alpha, max atom move = 1 1.34327e-08 Iterations, force evaluations = 996 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.323 | 10.323 | 10.323 | 0.0 | 91.09 Neigh | 0.021012 | 0.021012 | 0.021012 | 0.0 | 0.19 Comm | 0.15039 | 0.15039 | 0.15039 | 0.0 | 1.33 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.018959 | 0.018959 | 0.018959 | 0.0 | 0.17 Other | | 0.8191 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 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 : 977417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977417 -3.2191407 -3.2191407 -6.8388908 0.86376019 -0.42747777 -20.952955 -3.2191407 0 977500 -3.2193528 -3.2193528 -0.47544285 -0.36056648 0.28144886 -1.3472109 -3.2193528 0 977600 -3.219359 -3.219359 0.017175192 0.012650536 0.019148801 0.019726239 -3.219359 0 977700 -3.2193591 -3.2193591 -0.00047709393 -0.0010098932 -0.0012088241 0.00078743554 -3.2193591 0 977757 -3.2193591 -3.2193591 -0.00012239683 -5.1073205e-05 -0.00029478752 -2.1329749e-05 -3.2193591 0 Loop time of 3.83316 on 1 procs for 340 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 = -3.21914071352 -3.21935905359 -3.21935905359 Force two-norm initial, final = 0.0312501 5.15573e-07 Force max component initial, final = 0.0302605 4.25534e-07 Final line search alpha, max atom move = 0.5 2.12767e-07 Iterations, force evaluations = 340 677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4028 | 3.4028 | 3.4028 | 0.0 | 88.77 Neigh | 0.041278 | 0.041278 | 0.041278 | 0.0 | 1.08 Comm | 0.087676 | 0.087676 | 0.087676 | 0.0 | 2.29 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.02 Other | | 0.3005 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 977757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977757 -3.2215848 -3.2215848 -7.5037088 0.64004123 -0.35071761 -22.80045 -3.2215848 0 977800 -3.2218153 -3.2218153 -0.21597689 -1.7862188 -0.84484864 1.9831368 -3.2218153 0 977900 -3.2218426 -3.2218426 0.45760486 0.9368211 0.64112403 -0.20513056 -3.2218426 0 978000 -3.2218458 -3.2218458 0.011333959 0.11884533 0.044352914 -0.12919636 -3.2218458 0 978100 -3.221846 -3.221846 0.04266264 0.1134548 -0.001950032 0.016483155 -3.221846 0 978200 -3.221846 -3.221846 -0.0046966718 -0.0078040415 -0.004635017 -0.001650957 -3.221846 0 978300 -3.221846 -3.221846 -0.00070217025 -0.00034166784 0.00018251474 -0.0019473576 -3.221846 0 978400 -3.221846 -3.221846 1.7547755e-05 1.8617519e-05 2.6875918e-05 7.1498299e-06 -3.221846 0 978468 -3.221846 -3.221846 6.8229673e-09 -5.6427387e-08 -6.9186357e-07 7.6875986e-07 -3.221846 0 Loop time of 8.07583 on 1 procs for 711 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 = -3.22158479758 -3.22184601866 -3.22184601866 Force two-norm initial, final = 0.0340001 1.98925e-09 Force max component initial, final = 0.032911 1.10969e-09 Final line search alpha, max atom move = 0.5 5.54844e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0298 | 7.0298 | 7.0298 | 0.0 | 87.05 Neigh | 0.021552 | 0.021552 | 0.021552 | 0.0 | 0.27 Comm | 0.27079 | 0.27079 | 0.27079 | 0.0 | 3.35 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0017858 | 0.0017858 | 0.0017858 | 0.0 | 0.02 Other | | 0.7516 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978468 -3.2242509 -3.2242509 -7.897024 0.22691635 -0.12461407 -23.793374 -3.2242509 0 978500 -3.2244857 -3.2244857 0.55000052 2.7402358 -1.4492577 0.3590235 -3.2244857 0 978600 -3.2245364 -3.2245364 0.5947188 1.0333207 0.61113787 0.13969785 -3.2245364 0 978700 -3.2245368 -3.2245368 -0.16976178 -0.30084666 -0.17231267 -0.036126023 -3.2245368 0 978800 -3.2245369 -3.2245369 0.07330848 0.10831684 0.064839045 0.046769555 -3.2245369 0 978900 -3.2245369 -3.2245369 -0.00044969948 -0.0075143097 0.0048498586 0.0013153527 -3.2245369 0 979000 -3.2245369 -3.2245369 -0.0013913615 -0.00067059687 -0.0021765599 -0.0013269278 -3.2245369 0 979100 -3.2245369 -3.2245369 -8.9472205e-05 0.0011503455 -0.0005983322 -0.00082042989 -3.2245369 0 979174 -3.2245369 -3.2245369 -1.0121787e-07 -1.0224525e-06 5.4937922e-07 1.6941968e-07 -3.2245369 0 Loop time of 7.97219 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 = -3.22425092249 -3.22453691885 -3.22453691885 Force two-norm initial, final = 0.0354786 7.81497e-08 Force max component initial, final = 0.0343247 1.74753e-08 Final line search alpha, max atom move = 0.5 8.73767e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1382 | 7.1382 | 7.1382 | 0.0 | 89.54 Neigh | 0.022825 | 0.022825 | 0.022825 | 0.0 | 0.29 Comm | 0.16709 | 0.16709 | 0.16709 | 0.0 | 2.10 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 0.02 Other | | 0.6421 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 979174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979174 -3.2269844 -3.2269844 -7.8380199 -0.43305086 0.27860507 -23.359614 -3.2269844 0 979200 -3.2272326 -3.2272326 1.7918865 2.3434753 2.0455665 0.98661766 -3.2272326 0 979300 -3.2272577 -3.2272577 -0.3767217 -0.5011817 -0.060671763 -0.56831162 -3.2272577 0 979400 -3.2272595 -3.2272595 0.099574746 0.013393069 0.37975157 -0.094420407 -3.2272595 0 979500 -3.22726 -3.22726 0.03538263 -0.014839892 -0.0064227829 0.12741057 -3.22726 0 979600 -3.2272601 -3.2272601 -0.017808194 -0.029049129 0.011084766 -0.035460219 -3.2272601 0 979700 -3.2272601 -3.2272601 -0.00014687007 -2.3093211e-05 -0.00024783394 -0.00016968307 -3.2272601 0 979800 -3.2272601 -3.2272601 9.488235e-06 0.00012469656 -0.00012033085 2.4099e-05 -3.2272601 0 979900 -3.2272601 -3.2272601 -2.4671008e-06 1.1618997e-06 -6.596314e-06 -1.9668882e-06 -3.2272601 0 980000 -3.2272601 -3.2272601 -1.2528983e-07 -3.0571162e-07 7.1197501e-08 -1.4135539e-07 -3.2272601 0 980100 -3.2272601 -3.2272601 3.244066e-08 9.1452446e-08 1.9135936e-08 -1.3266402e-08 -3.2272601 0 980111 -3.2272601 -3.2272601 4.9727969e-08 -4.1929205e-08 1.4682474e-07 4.4288377e-08 -3.2272601 0 Loop time of 10.6872 on 1 procs for 937 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 = -3.22698438901 -3.22726013003 -3.22726013003 Force two-norm initial, final = 0.0348547 2.29892e-10 Force max component initial, final = 0.0336798 2.11588e-10 Final line search alpha, max atom move = 1 2.11588e-10 Iterations, force evaluations = 937 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5735 | 9.5735 | 9.5735 | 0.0 | 89.58 Neigh | 0.059801 | 0.059801 | 0.059801 | 0.0 | 0.56 Comm | 0.26658 | 0.26658 | 0.26658 | 0.0 | 2.49 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.022944 | 0.022944 | 0.022944 | 0.0 | 0.21 Other | | 0.7639 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 980111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980111 -3.2295272 -3.2295272 -7.1017361 -1.3407428 0.93925364 -20.903719 -3.2295272 0 980200 -3.2297463 -3.2297463 0.0076786434 0.038967619 0.011286965 -0.027218654 -3.2297463 0 980300 -3.2297465 -3.2297465 -0.011254086 -0.0029780563 0.01216353 -0.042947732 -3.2297465 0 980400 -3.2297465 -3.2297465 -0.00029868289 0.00089914572 -0.00025055628 -0.0015446381 -3.2297465 0 980471 -3.2297465 -3.2297465 1.0951921e-06 -7.5133634e-05 -2.4460913e-05 0.00010288012 -3.2297465 0 Loop time of 4.14517 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 = -3.22952724687 -3.22974651548 -3.22974651548 Force two-norm initial, final = 0.0312891 3.63578e-07 Force max component initial, final = 0.0301228 1.48267e-07 Final line search alpha, max atom move = 0.5 7.41334e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8506 | 3.8506 | 3.8506 | 0.0 | 92.89 Neigh | 0.022657 | 0.022657 | 0.022657 | 0.0 | 0.55 Comm | 0.10166 | 0.10166 | 0.10166 | 0.0 | 2.45 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.02 Other | | 0.1692 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 980471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980471 -3.2315371 -3.2315371 -5.5339504 -2.4432361 1.850546 -16.009161 -3.2315371 0 980500 -3.2316487 -3.2316487 0.41551139 1.4056515 0.85439352 -1.0135109 -3.2316487 0 980600 -3.2316623 -3.2316623 0.074700343 -0.34837676 0.1085155 0.46396229 -3.2316623 0 980700 -3.2316634 -3.2316634 -0.02694729 -0.030694285 -0.075212165 0.02506458 -3.2316634 0 980800 -3.2316635 -3.2316635 -0.034882969 -0.0019336806 -0.030935912 -0.071779313 -3.2316635 0 980900 -3.2316635 -3.2316635 -0.014310333 0.0072395681 -0.045787571 -0.0043829959 -3.2316635 0 981000 -3.2316635 -3.2316635 0.0012024091 0.0013035537 0.0011737052 0.0011299685 -3.2316635 0 981051 -3.2316635 -3.2316635 0.00031644675 0.00012800747 0.00046046644 0.00036086634 -3.2316635 0 Loop time of 6.57881 on 1 procs for 580 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 = -3.23153709237 -3.23166349679 -3.23166349679 Force two-norm initial, final = 0.0243117 9.45386e-07 Force max component initial, final = 0.0230592 6.62993e-07 Final line search alpha, max atom move = 1 6.62993e-07 Iterations, force evaluations = 580 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0593 | 6.0593 | 6.0593 | 0.0 | 92.10 Neigh | 0.019345 | 0.019345 | 0.019345 | 0.0 | 0.29 Comm | 0.16486 | 0.16486 | 0.16486 | 0.0 | 2.51 Output | 0.016524 | 0.016524 | 0.016524 | 0.0 | 0.25 Modify | 0.017721 | 0.017721 | 0.017721 | 0.0 | 0.27 Other | | 0.301 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981051 -3.2326828 -3.2326828 -3.1713933 -3.5422373 2.9299445 -8.901887 -3.2326828 0 981100 -3.2327184 -3.2327184 0.074214305 -0.14001911 0.068104373 0.29455765 -3.2327184 0 981200 -3.2327202 -3.2327202 -0.14149153 -0.3530577 -0.28901217 0.21759527 -3.2327202 0 981300 -3.2327207 -3.2327207 -0.15051808 -0.19684262 -0.1357118 -0.11899982 -3.2327207 0 981400 -3.2327209 -3.2327209 -0.024765751 -0.068975271 -0.027001564 0.021679583 -3.2327209 0 981500 -3.232721 -3.232721 -0.001702217 -0.0024955773 0.0029895169 -0.0056005906 -3.232721 0 981600 -3.232721 -3.232721 -0.0109525 -0.018952675 -0.0020663122 -0.011838515 -3.232721 0 981700 -3.232721 -3.232721 -0.00037144704 -0.0017116683 0.0015370689 -0.00093974173 -3.232721 0 981794 -3.232721 -3.232721 1.3995364e-06 8.2907599e-05 -0.00011787701 3.916802e-05 -3.232721 0 Loop time of 8.40891 on 1 procs for 743 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 = -3.23268281356 -3.23272102767 -3.23272102767 Force two-norm initial, final = 0.0148542 2.99425e-07 Force max component initial, final = 0.0128179 1.69683e-07 Final line search alpha, max atom move = 0.5 8.48413e-08 Iterations, force evaluations = 743 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5944 | 7.5944 | 7.5944 | 0.0 | 90.31 Neigh | 0.035735 | 0.035735 | 0.035735 | 0.0 | 0.42 Comm | 0.23774 | 0.23774 | 0.23774 | 0.0 | 2.83 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0018666 | 0.0018666 | 0.0018666 | 0.0 | 0.02 Other | | 0.5388 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981794 -3.2328071 -3.2328071 -0.37551387 -4.3944066 3.9431172 -0.67525221 -3.2328071 0 981800 -3.2328082 -3.2328082 -0.038071735 0.0074042747 -0.079530087 -0.042089393 -3.2328082 0 981900 -3.2328083 -3.2328083 0.0059913207 0.0064648127 -0.023054816 0.034563965 -3.2328083 0 982000 -3.2328083 -3.2328083 0.0032196997 -0.0010112685 0.0044454149 0.0062249528 -3.2328083 0 982100 -3.2328083 -3.2328083 0.00085717143 0.00059460726 0.00064168522 0.0013352218 -3.2328083 0 982200 -3.2328083 -3.2328083 -1.5921547e-05 -0.00011919338 -0.00028281869 0.00035424742 -3.2328083 0 982300 -3.2328083 -3.2328083 -2.8643034e-06 -6.7141521e-06 -4.2162658e-06 2.3375077e-06 -3.2328083 0 982400 -3.2328083 -3.2328083 -6.1727189e-07 -1.603806e-06 -1.1839247e-06 9.3591505e-07 -3.2328083 0 982500 -3.2328083 -3.2328083 8.6380246e-10 1.6535894e-09 7.0972538e-11 8.6684549e-10 -3.2328083 0 982600 -3.2328083 -3.2328083 -1.1418318e-09 -1.3307808e-09 -1.324202e-09 -7.7051248e-10 -3.2328083 0 982613 -3.2328083 -3.2328083 4.6818247e-10 8.385676e-10 9.6306487e-10 -3.9708508e-10 -3.2328083 0 Loop time of 9.29246 on 1 procs for 819 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 = -3.23280711627 -3.23280825758 -3.23280825758 Force two-norm initial, final = 0.00855973 1.98418e-12 Force max component initial, final = 0.00632642 1.38624e-12 Final line search alpha, max atom move = 1 1.38624e-12 Iterations, force evaluations = 819 1635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4008 | 8.4008 | 8.4008 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28603 | 0.28603 | 0.28603 | 0.0 | 3.08 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.0020654 | 0.0020654 | 0.0020654 | 0.0 | 0.02 Other | | 0.6032 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982613 -3.232027 -3.232027 2.2332266 -4.7930599 4.6307788 6.861961 -3.232027 0 982700 -3.2320486 -3.2320486 0.21964444 0.24765817 0.078646817 0.33262834 -3.2320486 0 982800 -3.2320492 -3.2320492 0.055813477 0.13950449 -0.044645111 0.072581056 -3.2320492 0 982900 -3.2320492 -3.2320492 0.0028638411 0.023705605 -0.015434213 0.00032013121 -3.2320492 0 983000 -3.2320492 -3.2320492 -0.0069519007 -0.0043668824 -0.0040371702 -0.012451649 -3.2320492 0 983100 -3.2320492 -3.2320492 0.0069861736 0.0011927461 -0.0027660664 0.022531841 -3.2320492 0 983200 -3.2320492 -3.2320492 -2.5046397e-06 0.0001838207 0.00033303608 -0.0005243707 -3.2320492 0 983300 -3.2320492 -3.2320492 -1.117067e-05 -1.6816841e-05 -2.0483343e-05 3.7881721e-06 -3.2320492 0 983400 -3.2320492 -3.2320492 -2.1704857e-05 -4.2149905e-05 2.3540698e-06 -2.5318736e-05 -3.2320492 0 983500 -3.2320492 -3.2320492 -7.1906663e-06 -1.5010262e-05 4.2944447e-06 -1.0856182e-05 -3.2320492 0 983515 -3.2320492 -3.2320492 1.1691266e-06 5.9709896e-07 2.2586668e-06 6.5161388e-07 -3.2320492 0 Loop time of 10.188 on 1 procs for 902 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 = -3.2320270212 -3.23204917973 -3.23204917973 Force two-norm initial, final = 0.0140403 5.50118e-09 Force max component initial, final = 0.00987865 3.2515e-09 Final line search alpha, max atom move = 1 3.2515e-09 Iterations, force evaluations = 902 1801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2575 | 9.2575 | 9.2575 | 0.0 | 90.87 Neigh | 0.017825 | 0.017825 | 0.017825 | 0.0 | 0.17 Comm | 0.32724 | 0.32724 | 0.32724 | 0.0 | 3.21 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0022888 | 0.0022888 | 0.0022888 | 0.0 | 0.02 Other | | 0.5827 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24996 ave 24996 max 24996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24996 Ave neighs/atom = 215.483 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983515 -3.2306587 -3.2306587 4.0883826 -4.7609321 4.8361971 12.189883 -3.2306587 0 983600 -3.2307225 -3.2307225 0.32400997 0.55755918 0.34869664 0.065774087 -3.2307225 0 983700 -3.2307241 -3.2307241 -0.0088777151 -0.030794491 -0.017438444 0.02159979 -3.2307241 0 983800 -3.2307242 -3.2307242 -0.0017059128 -0.0045958004 0.0027646572 -0.0032865951 -3.2307242 0 983900 -3.2307242 -3.2307242 -0.0010223878 -0.0049661281 -0.003702459 0.0056014238 -3.2307242 0 984000 -3.2307242 -3.2307242 -0.002365646 -0.0012371992 -0.0010390773 -0.0048206616 -3.2307242 0 984100 -3.2307242 -3.2307242 0.0025767773 0.0037817854 0.0035326285 0.00041591791 -3.2307242 0 984200 -3.2307242 -3.2307242 6.7966556e-05 -0.00046631772 -0.00067188109 0.0013420985 -3.2307242 0 984300 -3.2307242 -3.2307242 -0.00010285536 -0.00015003604 5.0648313e-05 -0.00020917835 -3.2307242 0 984400 -3.2307242 -3.2307242 -1.1564576e-05 0.00010053403 -8.2332469e-05 -5.2895289e-05 -3.2307242 0 984411 -3.2307242 -3.2307242 -1.5754922e-06 -3.6026672e-06 1.733367e-06 -2.8571763e-06 -3.2307242 0 Loop time of 10.079 on 1 procs for 896 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23065869496 -3.23072420867 -3.23072420867 Force two-norm initial, final = 0.0206675 8.94111e-09 Force max component initial, final = 0.0175509 5.18929e-09 Final line search alpha, max atom move = 1 5.18929e-09 Iterations, force evaluations = 896 1787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1977 | 9.1977 | 9.1977 | 0.0 | 91.26 Neigh | 0.037186 | 0.037186 | 0.037186 | 0.0 | 0.37 Comm | 0.22922 | 0.22922 | 0.22922 | 0.0 | 2.27 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.0021546 | 0.0021546 | 0.0021546 | 0.0 | 0.02 Other | | 0.6123 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24966 ave 24966 max 24966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24966 Ave neighs/atom = 215.224 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 : 984411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984411 -3.2290444 -3.2290444 5.0627929 -4.3374261 4.6082875 14.917517 -3.2290444 0 984500 -3.229139 -3.229139 0.74199983 0.60828844 0.43721984 1.1804912 -3.229139 0 984600 -3.2291397 -3.2291397 0.024673858 0.020370201 0.0088034704 0.044847903 -3.2291397 0 984700 -3.2291397 -3.2291397 0.022569792 0.02193053 0.019339785 0.026439061 -3.2291397 0 984800 -3.2291397 -3.2291397 -0.00035456985 -0.0031847844 -0.011030893 0.013151968 -3.2291397 0 984900 -3.2291397 -3.2291397 5.718863e-05 -0.00056007772 -0.00031787143 0.001049515 -3.2291397 0 985000 -3.2291397 -3.2291397 1.1777024e-05 1.3250911e-06 7.3697706e-06 2.663621e-05 -3.2291397 0 985100 -3.2291397 -3.2291397 1.3039402e-05 9.6919289e-06 1.7310683e-06 2.7695207e-05 -3.2291397 0 985196 -3.2291397 -3.2291397 3.3303958e-07 -1.6546241e-07 7.7445834e-07 3.901228e-07 -3.2291397 0 Loop time of 8.79674 on 1 procs for 785 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22904443613 -3.22913972387 -3.22913972387 Force two-norm initial, final = 0.0240719 1.49913e-09 Force max component initial, final = 0.0214828 1.11549e-09 Final line search alpha, max atom move = 1 1.11549e-09 Iterations, force evaluations = 785 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0962 | 8.0962 | 8.0962 | 0.0 | 92.04 Neigh | 0.0046461 | 0.0046461 | 0.0046461 | 0.0 | 0.05 Comm | 0.12083 | 0.12083 | 0.12083 | 0.0 | 1.37 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 0.02 Other | | 0.573 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 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 : 985196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985196 -3.2274432 -3.2274432 5.218834 -3.7266855 4.0752481 15.307939 -3.2274432 0 985200 -3.227467 -3.227467 -11.651768 -18.61006 -19.865446 3.520202 -3.227467 0 985300 -3.2275421 -3.2275421 0.066057049 -0.051316162 0.24738444 0.0021028691 -3.2275421 0 985400 -3.2275424 -3.2275424 0.033540785 0.071888347 0.075143167 -0.046409157 -3.2275424 0 985500 -3.2275425 -3.2275425 0.0071692431 0.02160861 -0.021321307 0.021220427 -3.2275425 0 985600 -3.2275425 -3.2275425 -0.0053999761 -0.013126731 -0.00695547 0.0038822723 -3.2275425 0 985700 -3.2275425 -3.2275425 -0.00038564761 -0.00076262472 -0.0010971712 0.00070285312 -3.2275425 0 985800 -3.2275425 -3.2275425 -0.00034182808 -0.00049604836 -0.0023567631 0.0018273272 -3.2275425 0 985900 -3.2275425 -3.2275425 -3.3664651e-06 5.8161743e-05 -0.00031938997 0.00025112883 -3.2275425 0 985910 -3.2275425 -3.2275425 -1.1090158e-05 -3.1073565e-05 5.5110029e-06 -7.7079126e-06 -3.2275425 0 Loop time of 7.93985 on 1 procs for 714 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 = -3.2274431989 -3.22754245622 -3.22754245622 Force two-norm initial, final = 0.0242018 1.05924e-07 Force max component initial, final = 0.0220512 4.47805e-08 Final line search alpha, max atom move = 0.5 2.23903e-08 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1754 | 7.1754 | 7.1754 | 0.0 | 90.37 Neigh | 0.020219 | 0.020219 | 0.020219 | 0.0 | 0.25 Comm | 0.16733 | 0.16733 | 0.16733 | 0.0 | 2.11 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0015993 | 0.0015993 | 0.0015993 | 0.0 | 0.02 Other | | 0.575 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 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 : 985910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985910 -3.2260121 -3.2260121 4.8025049 -3.0290324 3.3927634 14.043784 -3.2260121 0 986000 -3.2260951 -3.2260951 -0.35438865 -0.34067978 -0.27199332 -0.45049285 -3.2260951 0 986100 -3.2260956 -3.2260956 -0.037551515 9.7822522e-05 0.012905171 -0.12565754 -3.2260956 0 986200 -3.2260956 -3.2260956 0.00021716749 0.0012993853 -0.00037377943 -0.00027410336 -3.2260956 0 986242 -3.2260956 -3.2260956 0.00013856306 0.00019238652 -2.5924673e-05 0.00024922734 -3.2260956 0 Loop time of 3.76495 on 1 procs for 332 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22601214262 -3.22609558333 -3.22609558333 Force two-norm initial, final = 0.0219647 4.90637e-07 Force max component initial, final = 0.0202361 3.59105e-07 Final line search alpha, max atom move = 1 3.59105e-07 Iterations, force evaluations = 332 661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.458 | 3.458 | 3.458 | 0.0 | 91.85 Neigh | 0.019526 | 0.019526 | 0.019526 | 0.0 | 0.52 Comm | 0.087822 | 0.087822 | 0.087822 | 0.0 | 2.33 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.02 Other | | 0.1987 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24957 ave 24957 max 24957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24957 Ave neighs/atom = 215.147 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986242 -3.2248353 -3.2248353 4.025443 -2.3271859 2.6474823 11.756033 -3.2248353 0 986300 -3.224892 -3.224892 -0.85375296 -0.62852976 -1.1249557 -0.80777336 -3.224892 0 986400 -3.224894 -3.224894 -0.042279889 0.01306675 -0.033156228 -0.10675019 -3.224894 0 986500 -3.224894 -3.224894 0.0075022447 0.018018483 0.051590877 -0.047102625 -3.224894 0 986600 -3.2248941 -3.2248941 0.0015574237 -0.0027208001 -0.00051123535 0.0079043067 -3.2248941 0 986700 -3.2248941 -3.2248941 0.0011330622 0.0025976143 -0.0044166917 0.005218264 -3.2248941 0 986800 -3.2248941 -3.2248941 0.00017131487 0.0011461702 -0.0013193988 0.00068717314 -3.2248941 0 986900 -3.2248941 -3.2248941 5.9335919e-05 0.00053473743 -0.00062350363 0.00026677396 -3.2248941 0 986990 -3.2248941 -3.2248941 -0.00034294969 -0.00051316964 -0.00032940567 -0.00018627375 -3.2248941 0 Loop time of 8.43129 on 1 procs for 748 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 = -3.22483525175 -3.22489405184 -3.22489405184 Force two-norm initial, final = 0.0182662 9.45813e-07 Force max component initial, final = 0.0169444 7.39869e-07 Final line search alpha, max atom move = 1 7.39869e-07 Iterations, force evaluations = 748 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.573 | 7.573 | 7.573 | 0.0 | 89.82 Neigh | 0.042513 | 0.042513 | 0.042513 | 0.0 | 0.50 Comm | 0.20323 | 0.20323 | 0.20323 | 0.0 | 2.41 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0018067 | 0.0018067 | 0.0018067 | 0.0 | 0.02 Other | | 0.6104 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 986990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986990 -3.2239526 -3.2239526 3.0684847 -1.6506372 1.920128 8.9359633 -3.2239526 0 987000 -3.2239798 -3.2239798 0.77962995 1.1610335 0.60605546 0.57180093 -3.2239798 0 987100 -3.2239867 -3.2239867 -0.06267264 -0.10323057 -0.011834847 -0.072952503 -3.2239867 0 987200 -3.2239868 -3.2239868 -0.041321929 -0.021113406 -0.03269329 -0.07015909 -3.2239868 0 987300 -3.2239868 -3.2239868 -0.0036736703 -0.0017641345 -0.0051008177 -0.0041560588 -3.2239868 0 987400 -3.2239868 -3.2239868 -5.6886313e-05 -9.5085701e-05 -2.7747347e-05 -4.7825891e-05 -3.2239868 0 987500 -3.2239868 -3.2239868 -5.1777517e-05 -4.8313963e-05 -6.2770349e-05 -4.4248238e-05 -3.2239868 0 987600 -3.2239868 -3.2239868 3.0828968e-05 4.3017781e-05 8.827775e-07 4.8586346e-05 -3.2239868 0 987700 -3.2239868 -3.2239868 -1.8375381e-07 6.8538189e-07 -2.9847134e-07 -9.3817198e-07 -3.2239868 0 987800 -3.2239868 -3.2239868 -2.2355441e-07 -3.090378e-07 1.2057094e-07 -4.8219638e-07 -3.2239868 0 987900 -3.2239868 -3.2239868 -3.0159799e-09 -2.0682104e-09 -4.2098423e-09 -2.7698868e-09 -3.2239868 0 987943 -3.2239868 -3.2239868 -1.1771869e-10 -2.4395153e-10 -3.3757491e-11 -7.544704e-11 -3.2239868 0 Loop time of 10.7569 on 1 procs for 953 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 = -3.22395257264 -3.22398677759 -3.22398677759 Force two-norm initial, final = 0.0138228 3.76269e-13 Force max component initial, final = 0.0128828 3.51779e-13 Final line search alpha, max atom move = 1 3.51779e-13 Iterations, force evaluations = 953 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7524 | 9.7524 | 9.7524 | 0.0 | 90.66 Neigh | 0.0031769 | 0.0031769 | 0.0031769 | 0.0 | 0.03 Comm | 0.28136 | 0.28136 | 0.28136 | 0.0 | 2.62 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0024276 | 0.0024276 | 0.0024276 | 0.0 | 0.02 Other | | 0.7171 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987943 -3.2233814 -3.2233814 1.9967017 -1.028311 1.2120331 5.806383 -3.2233814 0 988000 -3.2233955 -3.2233955 0.0040465968 -0.42329312 0.26436229 0.17107062 -3.2233955 0 988100 -3.2233961 -3.2233961 -0.0033625092 -0.049492499 0.019999112 0.019405859 -3.2233961 0 988200 -3.2233961 -3.2233961 -0.0047417593 -0.011420156 0.0014793656 -0.0042844879 -3.2233961 0 988300 -3.2233961 -3.2233961 7.7106604e-05 1.1260757e-06 0.00013727295 9.2920787e-05 -3.2233961 0 988400 -3.2233961 -3.2233961 7.5693712e-06 9.9279055e-06 1.6669712e-06 1.1113237e-05 -3.2233961 0 988408 -3.2233961 -3.2233961 -2.1315016e-07 2.6182026e-06 -4.9826213e-06 1.7249681e-06 -3.2233961 0 Loop time of 5.24557 on 1 procs for 465 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 = -3.22338143953 -3.22339609631 -3.22339609631 Force two-norm initial, final = 0.00896059 1.001e-08 Force max component initial, final = 0.00837254 7.18554e-09 Final line search alpha, max atom move = 0.5 3.59277e-09 Iterations, force evaluations = 465 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7139 | 4.7139 | 4.7139 | 0.0 | 89.86 Neigh | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 0.03 Comm | 0.090002 | 0.090002 | 0.090002 | 0.0 | 1.72 Output | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.41 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.02 Other | | 0.4172 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988408 -3.2231279 -3.2231279 0.89544467 -0.44380388 0.53516419 2.5949737 -3.2231279 0 988500 -3.2231309 -3.2231309 -0.00215559 -0.005542362 -0.0012936196 0.00036921172 -3.2231309 0 988600 -3.2231309 -3.2231309 -0.00059132916 -0.00080989543 -0.00016886778 -0.00079522428 -3.2231309 0 988700 -3.2231309 -3.2231309 9.7654738e-05 -5.6680872e-05 4.4011545e-05 0.00030563354 -3.2231309 0 988764 -3.2231309 -3.2231309 2.1236981e-07 -3.1468863e-08 -9.0100296e-07 1.5695813e-06 -3.2231309 0 Loop time of 3.99878 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 = -3.2231279092 -3.2231308887 -3.2231308887 Force two-norm initial, final = 0.00399942 2.01877e-08 Force max component initial, final = 0.0037423 5.5957e-09 Final line search alpha, max atom move = 0.5 2.79785e-09 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6278 | 3.6278 | 3.6278 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084284 | 0.084284 | 0.084284 | 0.0 | 2.11 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.02 Other | | 0.2857 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988764 -3.2231933 -3.2231933 -0.19587681 0.10954773 -0.11270726 -0.58447091 -3.2231933 0 988800 -3.2231934 -3.2231934 0.035287894 0.061524994 0.064035475 -0.019696786 -3.2231934 0 988900 -3.2231935 -3.2231935 0.004310748 0.0050929413 0.0048079445 0.0030313583 -3.2231935 0 989000 -3.2231935 -3.2231935 -0.00097470346 -0.0018163158 -0.00085873064 -0.00024906396 -3.2231935 0 989100 -3.2231935 -3.2231935 0.00023425635 -1.4780414e-06 0.0011398503 -0.00043560318 -3.2231935 0 989127 -3.2231935 -3.2231935 2.5487979e-05 -2.910557e-06 -4.3986575e-05 0.00012336107 -3.2231935 0 Loop time of 4.01881 on 1 procs for 363 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 = -3.2231933099 -3.22319346523 -3.22319346523 Force two-norm initial, final = 0.00090111 2.10812e-07 Force max component initial, final = 0.000842935 1.77914e-07 Final line search alpha, max atom move = 0.5 8.89569e-08 Iterations, force evaluations = 363 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6734 | 3.6734 | 3.6734 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051463 | 0.051463 | 0.051463 | 0.0 | 1.28 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.02 Other | | 0.293 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989127 -3.2235771 -3.2235771 -1.2703767 0.64632066 -0.74753586 -3.709915 -3.2235771 0 989200 -3.2235831 -3.2235831 0.090446827 0.21656926 0.24598302 -0.1912118 -3.2235831 0 989300 -3.2235833 -3.2235833 -0.10029354 -0.10509049 -0.12709058 -0.068699565 -3.2235833 0 989400 -3.2235833 -3.2235833 0.033855888 -0.00036794198 0.023344411 0.078591196 -3.2235833 0 989500 -3.2235833 -3.2235833 0.023967221 0.011757674 0.024135206 0.036008784 -3.2235833 0 989600 -3.2235833 -3.2235833 -0.00080701334 -0.0019438496 0.0041710662 -0.0046482567 -3.2235833 0 989700 -3.2235833 -3.2235833 -0.00067685659 -0.0023487257 0.00034998903 -3.1833101e-05 -3.2235833 0 989800 -3.2235833 -3.2235833 6.4340765e-06 3.618864e-06 9.4746567e-06 6.208709e-06 -3.2235833 0 989833 -3.2235833 -3.2235833 2.7189541e-09 2.8612926e-09 -1.2966304e-09 6.5922001e-09 -3.2235833 0 Loop time of 7.88784 on 1 procs for 706 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 = -3.22357711632 -3.22358334714 -3.22358334714 Force two-norm initial, final = 0.00571314 1.47668e-09 Force max component initial, final = 0.00535044 3.13609e-10 Final line search alpha, max atom move = 0.5 1.56804e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1447 | 7.1447 | 7.1447 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20796 | 0.20796 | 0.20796 | 0.0 | 2.64 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0016425 | 0.0016425 | 0.0016425 | 0.0 | 0.02 Other | | 0.5333 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989833 -3.2242758 -3.2242758 -2.2969499 1.1726381 -1.3756834 -6.6878045 -3.2242758 0 989900 -3.2242958 -3.2242958 0.098153721 -0.13930109 0.10491493 0.32884732 -3.2242958 0 990000 -3.2242963 -3.2242963 -0.003747817 0.0038123819 0.0021046548 -0.017160488 -3.2242963 0 990100 -3.2242964 -3.2242964 0.00020829283 0.00086837694 -0.00076899824 0.00052549978 -3.2242964 0 990188 -3.2242964 -3.2242964 -3.3553069e-07 -6.7656282e-07 -6.5463152e-06 6.216286e-06 -3.2242964 0 Loop time of 3.99626 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 = -3.22427584139 -3.22429635071 -3.22429635071 Force two-norm initial, final = 0.0103081 2.06903e-07 Force max component initial, final = 0.00964434 6.43173e-08 Final line search alpha, max atom move = 0.5 3.21586e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5948 | 3.5948 | 3.5948 | 0.0 | 89.95 Neigh | 0.01783 | 0.01783 | 0.01783 | 0.0 | 0.45 Comm | 0.08864 | 0.08864 | 0.08864 | 0.0 | 2.22 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.021153 | 0.021153 | 0.021153 | 0.0 | 0.53 Other | | 0.2737 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990188 -3.2252787 -3.2252787 -3.2224126 1.7285194 -2.0008581 -9.394899 -3.2252787 0 990200 -3.2253121 -3.2253121 -0.26103422 0.84561117 -0.82120403 -0.80750979 -3.2253121 0 990300 -3.2253194 -3.2253194 -0.062678527 -0.13295798 -0.16694372 0.11186612 -3.2253194 0 990400 -3.2253198 -3.2253198 0.0082025411 0.0054077493 0.023591046 -0.0043911721 -3.2253198 0 990500 -3.2253198 -3.2253198 -0.029738451 -0.065073671 -0.032689669 0.0085479863 -3.2253198 0 990600 -3.2253198 -3.2253198 0.0026530703 0.0030339605 0.004732214 0.00019303624 -3.2253198 0 990700 -3.2253198 -3.2253198 -7.2761104e-05 -0.00023282539 -0.00011447145 0.00012901352 -3.2253198 0 990750 -3.2253198 -3.2253198 -1.1720589e-05 -6.1009377e-06 8.9869629e-06 -3.8047792e-05 -3.2253198 0 Loop time of 6.29569 on 1 procs for 562 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22527866569 -3.22531982778 -3.22531982778 Force two-norm initial, final = 0.0145218 6.8539e-08 Force max component initial, final = 0.0135461 5.48607e-08 Final line search alpha, max atom move = 1 5.48607e-08 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5342 | 5.5342 | 5.5342 | 0.0 | 87.90 Neigh | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.03 Comm | 0.24268 | 0.24268 | 0.24268 | 0.0 | 3.85 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.02 Other | | 0.5158 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990750 -3.226559 -3.226559 -4.0074447 2.2971535 -2.6242193 -11.695268 -3.226559 0 990800 -3.2266217 -3.2266217 0.50258681 1.0857559 0.27991373 0.14209079 -3.2266217 0 990900 -3.2266237 -3.2266237 -0.022679798 0.048181968 -0.064144703 -0.05207666 -3.2266237 0 991000 -3.2266237 -3.2266237 -0.0034795355 0.035727781 0.0020911619 -0.048257549 -3.2266237 0 991100 -3.2266237 -3.2266237 -3.179899e-05 0.0013621782 0.0013477728 -0.002805348 -3.2266237 0 991200 -3.2266237 -3.2266237 -1.5340048e-05 -6.347434e-05 -7.8696645e-06 2.5323859e-05 -3.2266237 0 991221 -3.2266237 -3.2266237 6.9063014e-05 4.8865803e-05 7.5649388e-05 8.2673853e-05 -3.2266237 0 Loop time of 5.28973 on 1 procs for 471 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22655897411 -3.22662368951 -3.22662368951 Force two-norm initial, final = 0.0181571 1.78695e-07 Force max component initial, final = 0.0168594 1.19183e-07 Final line search alpha, max atom move = 1 1.19183e-07 Iterations, force evaluations = 471 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8082 | 4.8082 | 4.8082 | 0.0 | 90.90 Neigh | 0.0030999 | 0.0030999 | 0.0030999 | 0.0 | 0.06 Comm | 0.10531 | 0.10531 | 0.10531 | 0.0 | 1.99 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.02 Other | | 0.3718 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991221 -3.228059 -3.228059 -4.5582169 2.8876672 -3.2303187 -13.331999 -3.228059 0 991300 -3.2281396 -3.2281396 0.50777811 0.24187708 1.4635738 -0.18211659 -3.2281396 0 991400 -3.2281436 -3.2281436 0.22691633 0.27812299 -0.093050395 0.49567639 -3.2281436 0 991500 -3.2281441 -3.2281441 0.12394328 0.22949107 0.13123286 0.011105926 -3.2281441 0 991600 -3.2281442 -3.2281442 -0.0016006487 -0.018356569 -0.042868776 0.056423399 -3.2281442 0 991700 -3.2281442 -3.2281442 0.0023682418 0.0008428512 0.01430027 -0.008038396 -3.2281442 0 991800 -3.2281442 -3.2281442 -0.0011183244 -0.00061983353 -0.0029906796 0.00025554008 -3.2281442 0 991900 -3.2281442 -3.2281442 0.00078589158 0.00077370248 0.00090666073 0.00067731154 -3.2281442 0 991927 -3.2281442 -3.2281442 -2.1640924e-06 -9.817182e-06 3.7193228e-07 2.9529725e-06 -3.2281442 0 Loop time of 7.85215 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 = -3.22805900091 -3.22814422826 -3.22814422826 Force two-norm initial, final = 0.0208511 3.95826e-07 Force max component initial, final = 0.0192139 9.01589e-08 Final line search alpha, max atom move = 0.5 4.50794e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1412 | 7.1412 | 7.1412 | 0.0 | 90.95 Neigh | 0.003129 | 0.003129 | 0.003129 | 0.0 | 0.04 Comm | 0.16623 | 0.16623 | 0.16623 | 0.0 | 2.12 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.017822 | 0.017822 | 0.017822 | 0.0 | 0.23 Other | | 0.5235 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24995 ave 24995 max 24995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24995 Ave neighs/atom = 215.474 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991927 -3.2296697 -3.2296697 -4.7419196 3.4759904 -3.7806888 -13.92106 -3.2296697 0 992000 -3.2297606 -3.2297606 -1.0693876 -0.5136387 -0.75042267 -1.9441013 -3.2297606 0 992100 -3.2297635 -3.2297635 -0.13080491 -0.13497125 -0.25716897 -0.00027451079 -3.2297635 0 992200 -3.2297636 -3.2297636 -0.037614945 -0.071709702 0.0083312124 -0.049466344 -3.2297636 0 992300 -3.2297636 -3.2297636 0.0028777737 0.0025304328 0.0066010386 -0.00049815025 -3.2297636 0 992400 -3.2297636 -3.2297636 0.00056897442 0.00064847307 0.00078764624 0.00027080395 -3.2297636 0 992500 -3.2297636 -3.2297636 3.3387958e-06 4.3690718e-06 3.0082756e-06 2.6390398e-06 -3.2297636 0 992600 -3.2297636 -3.2297636 2.7912558e-07 4.2542982e-07 1.7408703e-07 2.3785991e-07 -3.2297636 0 992650 -3.2297636 -3.2297636 -3.2154305e-09 1.0837677e-08 -1.6920007e-08 -3.5639615e-09 -3.2297636 0 Loop time of 8.12704 on 1 procs for 723 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 = -3.22966968799 -3.22976361368 -3.22976361368 Force two-norm initial, final = 0.022058 3.36474e-11 Force max component initial, final = 0.020057 2.43728e-11 Final line search alpha, max atom move = 1 2.43728e-11 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.561 | 7.561 | 7.561 | 0.0 | 93.04 Neigh | 0.0209 | 0.0209 | 0.0209 | 0.0 | 0.26 Comm | 0.21678 | 0.21678 | 0.21678 | 0.0 | 2.67 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0017507 | 0.0017507 | 0.0017507 | 0.0 | 0.02 Other | | 0.3263 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 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 : 992650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992650 -3.2312059 -3.2312059 -4.3810532 4.0134415 -4.2154243 -12.941177 -3.2312059 0 992700 -3.2312853 -3.2312853 -0.88291093 -1.1131726 -0.83856693 -0.69699321 -3.2312853 0 992800 -3.2312876 -3.2312876 0.0045630773 0.030261742 0.0049548226 -0.021527332 -3.2312876 0 992900 -3.2312876 -3.2312876 -0.0032172486 -0.0029161513 -0.002150042 -0.0045855526 -3.2312876 0 993000 -3.2312876 -3.2312876 -0.00073942101 -0.0012650074 -0.00065498067 -0.00029827492 -3.2312876 0 993004 -3.2312876 -3.2312876 1.4705226e-06 2.7668805e-05 -6.8134301e-05 4.4877063e-05 -3.2312876 0 Loop time of 3.99734 on 1 procs for 354 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 = -3.23120586097 -3.23128759436 -3.23128759436 Force two-norm initial, final = 0.0210637 1.50988e-07 Force max component initial, final = 0.0186398 9.81233e-08 Final line search alpha, max atom move = 0.5 4.90616e-08 Iterations, force evaluations = 354 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.528 | 3.528 | 3.528 | 0.0 | 88.26 Neigh | 0.0535 | 0.0535 | 0.0535 | 0.0 | 1.34 Comm | 0.099653 | 0.099653 | 0.099653 | 0.0 | 2.49 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.02 Other | | 0.3152 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993004 -3.232394 -3.232394 -3.2578128 4.4227157 -4.4129083 -9.7832458 -3.232394 0 993100 -3.2324398 -3.2324398 0.0043412137 -0.019135289 0.55276432 -0.52060539 -3.2324398 0 993200 -3.232441 -3.232441 0.1740376 0.12532529 0.31107547 0.085712036 -3.232441 0 993300 -3.2324411 -3.2324411 -0.00067958478 -0.046587351 0.058754311 -0.014205715 -3.2324411 0 993400 -3.2324412 -3.2324412 0.00084479963 0.0031128929 0.0019359613 -0.0025144553 -3.2324412 0 993500 -3.2324412 -3.2324412 -0.0019184131 0.0003613276 0.00059216684 -0.0067087338 -3.2324412 0 993571 -3.2324412 -3.2324412 -2.3034062e-06 9.0010133e-06 1.1006051e-05 -2.6917283e-05 -3.2324412 0 Loop time of 6.2913 on 1 procs for 567 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 = -3.23239404712 -3.23244115727 -3.23244115727 Force two-norm initial, final = 0.0171612 6.50309e-08 Force max component initial, final = 0.0140876 3.87627e-08 Final line search alpha, max atom move = 1 3.87627e-08 Iterations, force evaluations = 567 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6987 | 5.6987 | 5.6987 | 0.0 | 90.58 Neigh | 0.035662 | 0.035662 | 0.035662 | 0.0 | 0.57 Comm | 0.18767 | 0.18767 | 0.18767 | 0.0 | 2.98 Output | 0.016479 | 0.016479 | 0.016479 | 0.0 | 0.26 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.02 Other | | 0.3515 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993571 -3.232904 -3.232904 -1.2674134 4.5443051 -4.2657116 -4.0808338 -3.232904 0 993600 -3.2329123 -3.2329123 0.13934956 0.36712566 -0.11075147 0.16167449 -3.2329123 0 993700 -3.232913 -3.232913 -0.11978331 -0.040891489 -0.22007168 -0.098386757 -3.232913 0 993800 -3.2329131 -3.2329131 0.010228354 0.03826509 -0.02484125 0.017261221 -3.2329131 0 993900 -3.2329131 -3.2329131 0.0018050222 0.010105787 -0.0084754389 0.0037847183 -3.2329131 0 994000 -3.2329131 -3.2329131 -6.6228661e-05 -0.00011235061 -8.8454244e-05 2.118871e-06 -3.2329131 0 994081 -3.2329131 -3.2329131 -5.9261614e-06 1.6228536e-06 -1.4754467e-05 -4.6468704e-06 -3.2329131 0 Loop time of 5.6351 on 1 procs for 510 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 = -3.23290404343 -3.23291309811 -3.23291309811 Force two-norm initial, final = 0.0108496 2.50903e-08 Force max component initial, final = 0.00654248 2.12441e-08 Final line search alpha, max atom move = 0.5 1.0622e-08 Iterations, force evaluations = 510 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2096 | 5.2096 | 5.2096 | 0.0 | 92.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05782 | 0.05782 | 0.05782 | 0.0 | 1.03 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.02 Other | | 0.3663 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994081 -3.2324585 -3.2324585 1.4656652 4.2402721 -3.7110136 3.867737 -3.2324585 0 994100 -3.2324654 -3.2324654 0.2526791 0.37057805 0.045756278 0.34170297 -3.2324654 0 994200 -3.232466 -3.232466 0.017114532 -0.022239527 0.039279691 0.034303431 -3.232466 0 994300 -3.232466 -3.232466 -0.00058340257 -0.0028330428 0.0010884211 -5.5860209e-06 -3.232466 0 994400 -3.232466 -3.232466 -2.975876e-05 -0.0010547877 0.00088757602 7.793538e-05 -3.232466 0 994436 -3.232466 -3.232466 1.1785789e-07 -2.9298413e-07 -1.6409059e-06 2.2874637e-06 -3.232466 0 Loop time of 3.92029 on 1 procs for 355 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23245850479 -3.23246595819 -3.23246595819 Force two-norm initial, final = 0.00995979 1.01576e-07 Force max component initial, final = 0.00610433 1.8149e-08 Final line search alpha, max atom move = 0.5 9.07451e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5562 | 3.5562 | 3.5562 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033889 | 0.033889 | 0.033889 | 0.0 | 0.86 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.02 Other | | 0.3293 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994436 -3.2309895 -3.2309895 4.4734819 3.4619927 -2.8139807 12.772434 -3.2309895 0 994500 -3.2310573 -3.2310573 -0.047345399 0.0069748965 -0.54002876 0.39101767 -3.2310573 0 994600 -3.23106 -3.23106 0.10788884 0.0063441424 0.063985569 0.25333682 -3.23106 0 994700 -3.2310605 -3.2310605 0.026927027 0.10370333 0.010938315 -0.033860567 -3.2310605 0 994800 -3.2310607 -3.2310607 0.019833752 -0.020274808 -0.012183863 0.091959926 -3.2310607 0 994900 -3.2310607 -3.2310607 0.00030176129 -0.00017574723 -0.00010126236 0.0011822934 -3.2310607 0 995000 -3.2310607 -3.2310607 0.00025847915 -0.00013486852 -0.00028693869 0.0011972447 -3.2310607 0 995100 -3.2310607 -3.2310607 -2.8920062e-07 -9.7288573e-06 -1.7237614e-05 2.6098869e-05 -3.2310607 0 995152 -3.2310607 -3.2310607 -4.6542651e-09 1.2882069e-07 -1.1965381e-07 -2.3129676e-08 -3.2310607 0 Loop time of 7.98136 on 1 procs for 716 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23098949738 -3.23106067311 -3.23106067311 Force two-norm initial, final = 0.0201372 1.13198e-09 Force max component initial, final = 0.0183887 2.28258e-10 Final line search alpha, max atom move = 0.5 1.14129e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2655 | 7.2655 | 7.2655 | 0.0 | 91.03 Neigh | 0.019941 | 0.019941 | 0.019941 | 0.0 | 0.25 Comm | 0.14033 | 0.14033 | 0.14033 | 0.0 | 1.76 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0018816 | 0.0018816 | 0.0018816 | 0.0 | 0.02 Other | | 0.5534 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 995152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995152 -3.2287095 -3.2287095 7.1016625 2.3467011 -1.7867533 20.74504 -3.2287095 0 995200 -3.2288833 -3.2288833 0.67204469 0.6400675 0.60672309 0.76934348 -3.2288833 0 995300 -3.2288887 -3.2288887 -0.042068735 -0.041591767 0.11494449 -0.19955893 -3.2288887 0 995400 -3.2288888 -3.2288888 -0.053054548 -0.04945449 -0.092956146 -0.016753009 -3.2288888 0 995500 -3.2288888 -3.2288888 0.0031023973 -0.00047018837 -0.0071047329 0.016882113 -3.2288888 0 995600 -3.2288888 -3.2288888 0.0012097526 0.0024276881 -0.00089613962 0.0020977095 -3.2288888 0 995700 -3.2288888 -3.2288888 -0.0008823329 -0.0025858767 0.00033994008 -0.00040106206 -3.2288888 0 995800 -3.2288888 -3.2288888 0.00011454131 0.00039096347 0.00019329094 -0.00024063049 -3.2288888 0 995859 -3.2288888 -3.2288888 1.7226303e-06 3.49833e-06 7.0403829e-07 9.6552262e-07 -3.2288888 0 Loop time of 7.8029 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 = -3.22870947831 -3.22888879625 -3.22888879625 Force two-norm initial, final = 0.0312777 1.021e-07 Force max component initial, final = 0.029874 1.75559e-08 Final line search alpha, max atom move = 0.5 8.77795e-09 Iterations, force evaluations = 707 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2167 | 7.2167 | 7.2167 | 0.0 | 92.49 Neigh | 0.039211 | 0.039211 | 0.039211 | 0.0 | 0.50 Comm | 0.12118 | 0.12118 | 0.12118 | 0.0 | 1.55 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.02 Other | | 0.424 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995859 -3.2259969 -3.2259969 8.8300077 1.1480467 -0.87071137 26.212688 -3.2259969 0 995900 -3.2262605 -3.2262605 0.14305187 0.1671706 -0.87776612 1.1397511 -3.2262605 0 996000 -3.2262733 -3.2262733 -0.32417782 -0.49332202 -0.31781585 -0.16139558 -3.2262733 0 996100 -3.2262735 -3.2262735 0.026347896 -0.017886003 0.0096531131 0.087276578 -3.2262735 0 996200 -3.2262735 -3.2262735 0.00083770701 0.0011591072 0.00087593124 0.0004780826 -3.2262735 0 996300 -3.2262735 -3.2262735 -0.00041813423 -0.00064616385 -0.00020045968 -0.00040777917 -3.2262735 0 996372 -3.2262735 -3.2262735 0.0002278563 0.00040030338 3.7091815e-05 0.00024617371 -3.2262735 0 Loop time of 5.70792 on 1 procs for 513 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 = -3.2259968827 -3.22627346196 -3.22627346196 Force two-norm initial, final = 0.0391909 6.83381e-07 Force max component initial, final = 0.037762 5.77022e-07 Final line search alpha, max atom move = 1 5.77022e-07 Iterations, force evaluations = 513 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0335 | 5.0335 | 5.0335 | 0.0 | 88.19 Neigh | 0.071242 | 0.071242 | 0.071242 | 0.0 | 1.25 Comm | 0.14147 | 0.14147 | 0.14147 | 0.0 | 2.48 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.02 Other | | 0.4603 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 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 : 996372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996372 -3.2232086 -3.2232086 9.5322215 0.10973875 -0.19447976 28.681406 -3.2232086 0 996400 -3.2235135 -3.2235135 0.49128967 0.54764362 0.51660925 0.40961612 -3.2235135 0 996500 -3.2235318 -3.2235318 -0.15353311 -0.089577791 -0.15745516 -0.2135664 -3.2235318 0 996600 -3.2235324 -3.2235324 0.013103938 -0.14789103 0.10332064 0.083882203 -3.2235324 0 996700 -3.2235326 -3.2235326 0.045791893 0.060588225 0.099655716 -0.022868261 -3.2235326 0 996800 -3.2235326 -3.2235326 -0.0027356971 0.00084128961 -0.0036997017 -0.0053486791 -3.2235326 0 996900 -3.2235326 -3.2235326 0.00030558708 -0.00034225805 -0.0004515322 0.0017105515 -3.2235326 0 997000 -3.2235326 -3.2235326 0.00034126928 0.00056436842 0.0005510242 -9.1584784e-05 -3.2235326 0 997100 -3.2235326 -3.2235326 1.9846422e-05 1.8415379e-06 1.4185671e-05 4.3512056e-05 -3.2235326 0 997103 -3.2235326 -3.2235326 2.8350261e-06 8.7960761e-06 5.2319246e-06 -5.5229224e-06 -3.2235326 0 Loop time of 8.18008 on 1 procs for 731 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 = -3.22320858084 -3.2235326048 -3.2235326048 Force two-norm initial, final = 0.0428006 2.46312e-08 Force max component initial, final = 0.0413385 1.26864e-08 Final line search alpha, max atom move = 0.5 6.34318e-09 Iterations, force evaluations = 731 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3121 | 7.3121 | 7.3121 | 0.0 | 89.39 Neigh | 0.020151 | 0.020151 | 0.020151 | 0.0 | 0.25 Comm | 0.28993 | 0.28993 | 0.28993 | 0.0 | 3.54 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0018098 | 0.0018098 | 0.0018098 | 0.0 | 0.02 Other | | 0.5558 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 997103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997103 -3.2205803 -3.2205803 9.3991081 -0.6269904 0.21495418 28.609361 -3.2205803 0 997200 -3.2208935 -3.2208935 0.70157218 0.38046652 1.2643893 0.45986069 -3.2208935 0 997300 -3.2208973 -3.2208973 0.11344858 -0.049969525 0.23554201 0.15477324 -3.2208973 0 997400 -3.2208988 -3.2208988 0.058930743 0.045055374 0.15926505 -0.027528191 -3.2208988 0 997500 -3.2208994 -3.2208994 -0.045785677 0.071688677 -0.0665462 -0.14249951 -3.2208994 0 997600 -3.2208996 -3.2208996 0.0065428519 0.010375099 0.0080111533 0.0012423031 -3.2208996 0 997700 -3.2208996 -3.2208996 0.00037952943 0.00069254507 -1.0494926e-05 0.00045653814 -3.2208996 0 997800 -3.2208996 -3.2208996 -1.8730044e-05 -0.00017334116 4.7784474e-05 6.9366548e-05 -3.2208996 0 997820 -3.2208996 -3.2208996 2.855011e-06 4.6109601e-06 2.592012e-06 1.3620608e-06 -3.2208996 0 Loop time of 8.03831 on 1 procs for 717 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 = -3.22058030338 -3.22089956308 -3.22089956308 Force two-norm initial, final = 0.0426807 9.90156e-08 Force max component initial, final = 0.0412574 2.47528e-08 Final line search alpha, max atom move = 0.5 1.23764e-08 Iterations, force evaluations = 717 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2477 | 7.2477 | 7.2477 | 0.0 | 90.16 Neigh | 0.020814 | 0.020814 | 0.020814 | 0.0 | 0.26 Comm | 0.1512 | 0.1512 | 0.1512 | 0.0 | 1.88 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0018063 | 0.0018063 | 0.0018063 | 0.0 | 0.02 Other | | 0.6165 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 997820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997820 -3.2182318 -3.2182318 8.7278543 -1.0535475 0.42714723 26.809963 -3.2182318 0 997900 -3.2184976 -3.2184976 -0.60148281 1.2953862 -1.5036776 -1.5961571 -3.2184976 0 998000 -3.2185089 -3.2185089 0.46202177 0.82499011 0.22200137 0.33907383 -3.2185089 0 998100 -3.2185109 -3.2185109 -0.16355915 0.11414036 -0.3622931 -0.2425247 -3.2185109 0 998200 -3.2185119 -3.2185119 -0.031930622 0.0011340593 -0.020835423 -0.076090503 -3.2185119 0 998300 -3.2185119 -3.2185119 -0.0014357907 0.0028475258 0.0074568773 -0.014611775 -3.2185119 0 998400 -3.218512 -3.218512 0.012220203 0.017257476 0.026230768 -0.0068276364 -3.218512 0 998500 -3.218512 -3.218512 0.0035078389 0.0029515051 0.0033099631 0.0042620485 -3.218512 0 998524 -3.218512 -3.218512 -5.6521732e-06 0.00014439541 -9.4345424e-05 -6.7006505e-05 -3.218512 0 Loop time of 7.94436 on 1 procs for 704 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21823181594 -3.21851195316 -3.21851195316 Force two-norm initial, final = 0.0400001 3.39141e-07 Force max component initial, final = 0.0386847 2.08487e-07 Final line search alpha, max atom move = 0.5 1.04243e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0519 | 7.0519 | 7.0519 | 0.0 | 88.77 Neigh | 0.053545 | 0.053545 | 0.053545 | 0.0 | 0.67 Comm | 0.25015 | 0.25015 | 0.25015 | 0.0 | 3.15 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0017772 | 0.0017772 | 0.0017772 | 0.0 | 0.02 Other | | 0.5867 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 998524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998524 -3.2191548 -3.2191548 -2.1727334 -0.48192988 0.64059891 -6.6768692 -3.2191548 0 998600 -3.2191739 -3.2191739 0.10412166 -0.17966639 0.12909911 0.36293225 -3.2191739 0 998700 -3.219175 -3.219175 0.25690056 0.2267654 0.32641407 0.21752222 -3.219175 0 998800 -3.2191751 -3.2191751 0.010272786 0.031230172 0.024296389 -0.024708202 -3.2191751 0 998900 -3.2191752 -3.2191752 -0.048590126 -0.049010277 -0.046524149 -0.050235952 -3.2191752 0 999000 -3.2191752 -3.2191752 0.0033523685 0.002800758 0.0026744009 0.0045819467 -3.2191752 0 999100 -3.2191752 -3.2191752 -0.0074165376 -0.0037163337 -0.0034552937 -0.015077985 -3.2191752 0 999200 -3.2191752 -3.2191752 2.8519941e-06 -3.6660831e-06 -3.1868738e-06 1.5408939e-05 -3.2191752 0 999300 -3.2191752 -3.2191752 -5.7817558e-06 -3.8676056e-06 -9.0781327e-06 -4.3995291e-06 -3.2191752 0 999400 -3.2191752 -3.2191752 -4.606825e-07 2.1798103e-07 -1.0865052e-06 -5.1352336e-07 -3.2191752 0 999500 -3.2191752 -3.2191752 -1.8059374e-07 -4.8102732e-07 -2.4575082e-08 -3.6178828e-08 -3.2191752 0 999600 -3.2191752 -3.2191752 1.3939756e-06 2.5042561e-07 2.4909296e-06 1.4405715e-06 -3.2191752 0 999700 -3.2191752 -3.2191752 2.1677361e-07 2.5569526e-07 2.6845612e-07 1.2616946e-07 -3.2191752 0 999800 -3.2191752 -3.2191752 3.0376001e-08 2.1814844e-08 2.7815732e-08 4.1497428e-08 -3.2191752 0 999833 -3.2191752 -3.2191752 1.3310724e-09 -6.8322127e-10 4.0600177e-09 6.1642068e-10 -3.2191752 0 Loop time of 14.6765 on 1 procs for 1309 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 = -3.21915476639 -3.21917516958 -3.21917516958 Force two-norm initial, final = 0.0100174 6.64759e-12 Force max component initial, final = 0.0096396 5.86057e-12 Final line search alpha, max atom move = 1 5.86057e-12 Iterations, force evaluations = 1309 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.1 | 13.1 | 13.1 | 0.0 | 89.26 Neigh | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.01 Comm | 0.51715 | 0.51715 | 0.51715 | 0.0 | 3.52 Output | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.00 Modify | 0.0032818 | 0.0032818 | 0.0032818 | 0.0 | 0.02 Other | | 1.054 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999833 -3.2168713 -3.2168713 7.6754577 -1.33989 0.65257428 23.713689 -3.2168713 0 999900 -3.2170851 -3.2170851 0.72952506 0.58637292 0.45162827 1.150574 -3.2170851 0 1000000 -3.2170906 -3.2170906 0.098211119 -0.21915617 0.096296351 0.41749318 -3.2170906 0 1000100 -3.217092 -3.217092 -0.1123048 -0.036221425 -0.2200913 -0.080601672 -3.217092 0 1000200 -3.2170927 -3.2170927 -0.039194056 -0.084861691 -0.038009918 0.0052894426 -3.2170927 0 1000300 -3.2170929 -3.2170929 -0.011574572 -0.0075854299 0.00086980861 -0.028008096 -3.2170929 0 1000400 -3.2170929 -3.2170929 0.0017003335 0.0034006078 0.0014659469 0.00023444568 -3.2170929 0 1000500 -3.2170929 -3.2170929 0.00049807167 -0.001257319 0.00040423545 0.0023472986 -3.2170929 0 1000600 -3.2170929 -3.2170929 -6.1293018e-05 9.7211801e-05 -5.5828064e-05 -0.00022526279 -3.2170929 0 1000667 -3.2170929 -3.2170929 -3.6725199e-09 -1.1090908e-07 4.7121152e-08 5.2770369e-08 -3.2170929 0 Loop time of 9.33172 on 1 procs for 834 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 = -3.21687127849 -3.21709288464 -3.21709288464 Force two-norm initial, final = 0.0354083 1.19109e-08 Force max component initial, final = 0.0342307 2.86909e-09 Final line search alpha, max atom move = 0.5 1.43455e-09 Iterations, force evaluations = 834 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3898 | 8.3898 | 8.3898 | 0.0 | 89.91 Neigh | 0.053439 | 0.053439 | 0.053439 | 0.0 | 0.57 Comm | 0.26088 | 0.26088 | 0.26088 | 0.0 | 2.80 Output | 0.017338 | 0.017338 | 0.017338 | 0.0 | 0.19 Modify | 0.0020504 | 0.0020504 | 0.0020504 | 0.0 | 0.02 Other | | 0.6082 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 1000667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000667 -3.2151588 -3.2151588 6.6073395 -1.3354439 0.61976051 20.537702 -3.2151588 0 1000700 -3.2153168 -3.2153168 -0.0059521582 -0.89612069 0.070765724 0.80749849 -3.2153168 0 1000800 -3.2153268 -3.2153268 -0.040043084 -0.15315799 -0.025080854 0.058109596 -3.2153268 0 1000900 -3.215327 -3.215327 -0.020151666 -0.036887438 -0.019859082 -0.0037084761 -3.215327 0 1001000 -3.215327 -3.215327 -0.020810538 -0.025411919 -0.018275831 -0.018743865 -3.215327 0 1001100 -3.215327 -3.215327 0.0082206822 0.015394104 0.0037886401 0.0054793029 -3.215327 0 1001200 -3.215327 -3.215327 0.00090287927 0.0013328068 0.00032550771 0.0010503233 -3.215327 0 1001300 -3.215327 -3.215327 4.1332665e-05 7.6353519e-05 2.0802372e-05 2.6842102e-05 -3.215327 0 1001389 -3.215327 -3.215327 -1.1675581e-06 -7.3258469e-06 -6.2360774e-06 1.005925e-05 -3.215327 0 Loop time of 8.09161 on 1 procs for 722 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 = -3.21515881129 -3.21532702638 -3.21532702638 Force two-norm initial, final = 0.0306747 2.22188e-08 Force max component initial, final = 0.0296614 1.4528e-08 Final line search alpha, max atom move = 1 1.4528e-08 Iterations, force evaluations = 722 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3826 | 7.3826 | 7.3826 | 0.0 | 91.24 Neigh | 0.023642 | 0.023642 | 0.023642 | 0.0 | 0.29 Comm | 0.18664 | 0.18664 | 0.18664 | 0.0 | 2.31 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0017912 | 0.0017912 | 0.0017912 | 0.0 | 0.02 Other | | 0.4966 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001389 -3.2137594 -3.2137594 5.4872687 -1.2080064 0.54305163 17.126761 -3.2137594 0 1001400 -3.213853 -3.213853 -0.73009115 -0.72664477 -0.70449133 -0.75913734 -3.213853 0 1001500 -3.2138761 -3.2138761 0.12876566 0.83468291 -0.53149116 0.083105211 -3.2138761 0 1001600 -3.2138777 -3.2138777 -0.07325949 0.016946504 0.021429871 -0.25815485 -3.2138777 0 1001700 -3.2138781 -3.2138781 -0.083944111 -0.044788353 0.034488946 -0.24153293 -3.2138781 0 1001800 -3.2138782 -3.2138782 0.031061669 0.053811258 0.0058233514 0.033550398 -3.2138782 0 1001900 -3.2138782 -3.2138782 0.00042583497 0.0010140603 0.00061206068 -0.00034861611 -3.2138782 0 1002000 -3.2138782 -3.2138782 0.00012092734 0.00079768629 -2.2407935e-05 -0.00041249635 -3.2138782 0 1002100 -3.2138782 -3.2138782 0.00013547871 -0.00037173761 -0.00029916141 0.0010773352 -3.2138782 0 1002129 -3.2138782 -3.2138782 -1.4325424e-06 1.2000849e-05 1.0083068e-05 -2.6381545e-05 -3.2138782 0 Loop time of 8.28788 on 1 procs for 740 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 = -3.21375942134 -3.21387818171 -3.21387818171 Force two-norm initial, final = 0.0255847 1.81503e-07 Force max component initial, final = 0.0247465 3.85875e-08 Final line search alpha, max atom move = 0.5 1.92938e-08 Iterations, force evaluations = 740 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4556 | 7.4556 | 7.4556 | 0.0 | 89.96 Neigh | 0.021012 | 0.021012 | 0.021012 | 0.0 | 0.25 Comm | 0.21765 | 0.21765 | 0.21765 | 0.0 | 2.63 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0018933 | 0.0018933 | 0.0018933 | 0.0 | 0.02 Other | | 0.5914 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002129 -3.2126566 -3.2126566 4.3704721 -1.0162891 0.44534725 13.682358 -3.2126566 0 1002200 -3.2127332 -3.2127332 -0.11157135 0.047575477 -0.11129812 -0.27099142 -3.2127332 0 1002300 -3.2127337 -3.2127337 0.020581212 0.021282541 -0.099075377 0.13953647 -3.2127337 0 1002400 -3.2127337 -3.2127337 0.0020244067 0.0019643856 -0.001049857 0.0051586916 -3.2127337 0 1002494 -3.2127337 -3.2127337 7.7678017e-06 7.788552e-06 1.5639664e-05 -1.2481024e-07 -3.2127337 0 Loop time of 4.09854 on 1 procs for 365 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 = -3.21265657835 -3.21273367091 -3.21273367091 Force two-norm initial, final = 0.0204419 1.79096e-07 Force max component initial, final = 0.0197775 4.04265e-08 Final line search alpha, max atom move = 0.5 2.02132e-08 Iterations, force evaluations = 365 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.758 | 3.758 | 3.758 | 0.0 | 91.69 Neigh | 0.037527 | 0.037527 | 0.037527 | 0.0 | 0.92 Comm | 0.051752 | 0.051752 | 0.051752 | 0.0 | 1.26 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.00 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.02 Other | | 0.2503 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002494 -3.2118316 -3.2118316 3.2965027 -0.78075008 0.34045212 10.329806 -3.2118316 0 1002500 -3.2118607 -3.2118607 0.21470685 1.2895757 1.7653598 -2.410815 -3.2118607 0 1002600 -3.2118763 -3.2118763 -0.022262895 -0.098828784 0.005599576 0.026440524 -3.2118763 0 1002700 -3.2118763 -3.2118763 -0.024949945 -0.02631127 -0.026676841 -0.021861724 -3.2118763 0 1002800 -3.2118763 -3.2118763 -7.3299935e-05 0.00014419636 2.219078e-05 -0.00038628695 -3.2118763 0 1002850 -3.2118763 -3.2118763 1.6628791e-06 3.3762613e-06 -1.9085319e-06 3.5209079e-06 -3.2118763 0 Loop time of 3.98242 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 = -3.21183161628 -3.2118762945 -3.2118762945 Force two-norm initial, final = 0.0154321 8.71901e-08 Force max component initial, final = 0.0149364 1.66222e-08 Final line search alpha, max atom move = 0.5 8.3111e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6118 | 3.6118 | 3.6118 | 0.0 | 90.69 Neigh | 0.0031271 | 0.0031271 | 0.0031271 | 0.0 | 0.08 Comm | 0.083939 | 0.083939 | 0.083939 | 0.0 | 2.11 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.02 Other | | 0.2826 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002850 -3.2112685 -3.2112685 2.2561625 -0.5474547 0.23443267 7.0815096 -3.2112685 0 1002900 -3.2112878 -3.2112878 0.031902321 0.55288231 -0.63309523 0.17591989 -3.2112878 0 1003000 -3.2112896 -3.2112896 0.18109952 0.38542369 0.018877335 0.13899754 -3.2112896 0 1003100 -3.2112898 -3.2112898 0.0023957945 0.022706144 -0.013197972 -0.0023207887 -3.2112898 0 1003200 -3.2112898 -3.2112898 0.00047329775 -0.0060175819 0.0076637487 -0.0002262736 -3.2112898 0 1003300 -3.2112898 -3.2112898 -9.6101092e-05 -0.00043583134 -0.00011838675 0.00026591482 -3.2112898 0 1003400 -3.2112898 -3.2112898 -1.1601719e-05 1.7197647e-05 -1.0606832e-05 -4.1395972e-05 -3.2112898 0 1003500 -3.2112898 -3.2112898 1.3117292e-06 7.8400784e-07 1.5111688e-06 1.6400111e-06 -3.2112898 0 1003560 -3.2112898 -3.2112898 1.2804882e-08 2.96626e-08 -2.5885797e-08 3.4637844e-08 -3.2112898 0 Loop time of 7.99361 on 1 procs for 710 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 = -3.21126848572 -3.21128984459 -3.21128984459 Force two-norm initial, final = 0.0105793 5.79478e-10 Force max component initial, final = 0.0102421 1.23115e-10 Final line search alpha, max atom move = 0.5 6.15574e-11 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2924 | 7.2924 | 7.2924 | 0.0 | 91.23 Neigh | 0.035655 | 0.035655 | 0.035655 | 0.0 | 0.45 Comm | 0.10643 | 0.10643 | 0.10643 | 0.0 | 1.33 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.018136 | 0.018136 | 0.018136 | 0.0 | 0.23 Other | | 0.5406 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003560 -3.210955 -3.210955 1.2663532 -0.30059174 0.13581575 3.9638356 -3.210955 0 1003600 -3.2109615 -3.2109615 0.14086434 0.11934527 0.28286824 0.020379521 -3.2109615 0 1003700 -3.2109618 -3.2109618 -0.012593888 -0.0048449447 -0.02057032 -0.0123664 -3.2109618 0 1003800 -3.2109618 -3.2109618 9.4034592e-05 0.00029110987 -0.000107363 9.8356911e-05 -3.2109618 0 1003874 -3.2109618 -3.2109618 -7.2798321e-06 -2.9791344e-05 7.0689017e-06 8.8294596e-07 -3.2109618 0 Loop time of 3.50961 on 1 procs for 314 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 = -3.2109550468 -3.21096182701 -3.21096182701 Force two-norm initial, final = 0.0059199 7.831e-08 Force max component initial, final = 0.00573398 4.30998e-08 Final line search alpha, max atom move = 1 4.30998e-08 Iterations, force evaluations = 314 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1629 | 3.1629 | 3.1629 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081419 | 0.081419 | 0.081419 | 0.0 | 2.32 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.02 Other | | 0.2644 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003874 -3.2108844 -3.2108844 0.29028679 -0.067676885 0.022150149 0.9163871 -3.2108844 0 1003900 -3.2108847 -3.2108847 -0.012353214 0.021565788 -0.14366111 0.085035677 -3.2108847 0 1004000 -3.2108848 -3.2108848 0.049143032 0.065676285 0.011747511 0.070005299 -3.2108848 0 1004100 -3.2108848 -3.2108848 0.0026006325 0.0025079467 0.0073505732 -0.0020566224 -3.2108848 0 1004200 -3.2108848 -3.2108848 -0.0024715355 -0.0022749712 0.00065501253 -0.0057946479 -3.2108848 0 1004300 -3.2108848 -3.2108848 0.0030903085 0.0027200918 0.0055059714 0.0010448621 -3.2108848 0 1004400 -3.2108848 -3.2108848 3.2817213e-05 0.00013322371 3.3726042e-05 -6.8498114e-05 -3.2108848 0 1004500 -3.2108848 -3.2108848 -1.9952917e-08 2.0099682e-06 -3.1024567e-07 -1.7595813e-06 -3.2108848 0 1004580 -3.2108848 -3.2108848 -3.3773193e-09 -1.5892432e-07 1.9895069e-07 -5.0158333e-08 -3.2108848 0 Loop time of 7.89527 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 = -3.21088440805 -3.21088477956 -3.21088477956 Force two-norm initial, final = 0.00136835 3.8545e-09 Force max component initial, final = 0.00132575 8.35355e-10 Final line search alpha, max atom move = 0.5 4.17677e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0772 | 7.0772 | 7.0772 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13873 | 0.13873 | 0.13873 | 0.0 | 1.76 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.00 Modify | 0.0017869 | 0.0017869 | 0.0017869 | 0.0 | 0.02 Other | | 0.6772 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004580 -3.211055 -3.211055 -0.65080765 0.14900336 -0.067663094 -2.0337632 -3.211055 0 1004600 -3.2110566 -3.2110566 0.36645745 0.50036815 -0.11892858 0.71793276 -3.2110566 0 1004700 -3.2110569 -3.2110569 -0.0053302546 -0.0082486704 0.0031766868 -0.01091878 -3.2110569 0 1004800 -3.2110569 -3.2110569 6.2784253e-05 0.00010310713 -0.00010982318 0.00019506881 -3.2110569 0 1004844 -3.2110569 -3.2110569 4.1864722e-05 6.2407743e-05 -2.2571427e-05 8.5757849e-05 -3.2110569 0 Loop time of 2.99033 on 1 procs for 264 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 = -3.21105502357 -3.21105687313 -3.21105687313 Force two-norm initial, final = 0.00303657 1.57218e-07 Force max component initial, final = 0.00294235 1.2407e-07 Final line search alpha, max atom move = 1 1.2407e-07 Iterations, force evaluations = 264 527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7061 | 2.7061 | 2.7061 | 0.0 | 90.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078574 | 0.078574 | 0.078574 | 0.0 | 2.63 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.01693 | 0.01693 | 0.01693 | 0.0 | 0.57 Other | | 0.1886 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004844 -3.2114715 -3.2114715 -1.5619573 0.37986486 -0.16274602 -4.9029908 -3.2114715 0 1004900 -3.2114816 -3.2114816 -0.0096973887 -0.24814206 0.19069949 0.028350401 -3.2114816 0 1005000 -3.2114824 -3.2114824 -0.012616242 -0.1392862 0.14361942 -0.042181943 -3.2114824 0 1005100 -3.2114825 -3.2114825 -0.0043378788 0.016214929 -0.00073566635 -0.028492899 -3.2114825 0 1005200 -3.2114825 -3.2114825 0.0046009062 -0.0068804823 0.014116316 0.0065668849 -3.2114825 0 1005300 -3.2114825 -3.2114825 0.002037131 0.0061408958 -0.002335612 0.002306109 -3.2114825 0 1005400 -3.2114825 -3.2114825 6.7517262e-05 0.00011796736 8.3017524e-05 1.5669019e-06 -3.2114825 0 1005462 -3.2114825 -3.2114825 5.8554749e-05 -4.1659563e-06 0.0001008057 7.9024506e-05 -3.2114825 0 Loop time of 6.90191 on 1 procs for 618 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 = -3.21147147403 -3.21148246202 -3.21148246202 Force two-norm initial, final = 0.0073245 2.15517e-07 Force max component initial, final = 0.00709304 1.45816e-07 Final line search alpha, max atom move = 1 1.45816e-07 Iterations, force evaluations = 618 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2351 | 6.2351 | 6.2351 | 0.0 | 90.34 Neigh | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 0.02 Comm | 0.12933 | 0.12933 | 0.12933 | 0.0 | 1.87 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.01769 | 0.01769 | 0.01769 | 0.0 | 0.26 Other | | 0.518 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005462 -3.2121426 -3.2121426 -2.4804835 0.57240291 -0.26138474 -7.7524687 -3.2121426 0 1005500 -3.2121673 -3.2121673 0.14949974 -0.28980222 0.42529986 0.31300158 -3.2121673 0 1005600 -3.2121701 -3.2121701 -0.11484044 -0.50843886 -0.02594257 0.18986012 -3.2121701 0 1005700 -3.2121705 -3.2121705 -0.038908153 -0.055232627 -0.026436603 -0.035055228 -3.2121705 0 1005800 -3.2121705 -3.2121705 -0.012070682 -0.026264113 0.018382549 -0.028330481 -3.2121705 0 1005900 -3.2121705 -3.2121705 0.0066609793 0.010047059 0.0097100269 0.00022585208 -3.2121705 0 1006000 -3.2121705 -3.2121705 -0.002467161 -0.0068228093 -0.0064796392 0.0059009654 -3.2121705 0 1006021 -3.2121705 -3.2121705 0.00081397364 0.0011936787 0.0012460921 2.150061e-06 -3.2121705 0 Loop time of 6.27743 on 1 procs for 559 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 = -3.21214262446 -3.21217051216 -3.21217051216 Force two-norm initial, final = 0.0115784 2.67658e-06 Force max component initial, final = 0.0112139 1.80212e-06 Final line search alpha, max atom move = 1 1.80212e-06 Iterations, force evaluations = 559 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7005 | 5.7005 | 5.7005 | 0.0 | 90.81 Neigh | 0.017869 | 0.017869 | 0.017869 | 0.0 | 0.28 Comm | 0.11427 | 0.11427 | 0.11427 | 0.0 | 1.82 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0013635 | 0.0013635 | 0.0013635 | 0.0 | 0.02 Other | | 0.4432 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006021 -3.2130829 -3.2130829 -3.3929314 0.73955379 -0.35179117 -10.566557 -3.2130829 0 1006100 -3.2131328 -3.2131328 -0.57911433 -0.13235854 -0.8253982 -0.77958625 -3.2131328 0 1006200 -3.2131352 -3.2131352 -0.32440474 -0.19164499 -0.31977298 -0.46179624 -3.2131352 0 1006300 -3.2131354 -3.2131354 -0.015882608 0.079927273 -0.028249827 -0.099325269 -3.2131354 0 1006400 -3.2131355 -3.2131355 0.0064280233 -0.0055879306 0.038792214 -0.013920213 -3.2131355 0 1006500 -3.2131355 -3.2131355 -0.0036087018 -0.003798836 -0.015473635 0.0084463654 -3.2131355 0 1006600 -3.2131355 -3.2131355 0.0091341772 0.020943902 0.015021346 -0.0085627166 -3.2131355 0 1006700 -3.2131355 -3.2131355 -0.0031059028 -0.0085468406 -0.0002172477 -0.00055362006 -3.2131355 0 1006800 -3.2131355 -3.2131355 -0.00024828731 -4.1602363e-05 -0.00075466038 5.1400814e-05 -3.2131355 0 1006865 -3.2131355 -3.2131355 0.00015641255 9.0830665e-05 0.00026763897 0.00011076801 -3.2131355 0 Loop time of 9.59009 on 1 procs for 844 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21308290422 -3.21313552343 -3.21313552343 Force two-norm initial, final = 0.0157781 5.48157e-07 Force max component initial, final = 0.0152812 3.86958e-07 Final line search alpha, max atom move = 1 3.86958e-07 Iterations, force evaluations = 844 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7264 | 8.7264 | 8.7264 | 0.0 | 90.99 Neigh | 0.018544 | 0.018544 | 0.018544 | 0.0 | 0.19 Comm | 0.23131 | 0.23131 | 0.23131 | 0.0 | 2.41 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.0021615 | 0.0021615 | 0.0021615 | 0.0 | 0.02 Other | | 0.6113 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006865 -3.214309 -3.214309 -4.2981301 0.88406872 -0.43834654 -13.340112 -3.214309 0 1006900 -3.2143896 -3.2143896 -0.4010672 0.15890572 -1.3973673 0.035259933 -3.2143896 0 1007000 -3.2143938 -3.2143938 0.45913981 0.70520267 0.20550373 0.46671301 -3.2143938 0 1007100 -3.2143941 -3.2143941 0.0059868807 -0.034021056 0.05445019 -0.0024684919 -3.2143941 0 1007200 -3.2143941 -3.2143941 -0.023298364 -0.016058694 -0.029823448 -0.02401295 -3.2143941 0 1007300 -3.2143941 -3.2143941 0.013312618 0.047005168 -0.010879343 0.0038120296 -3.2143941 0 1007400 -3.2143941 -3.2143941 0.010831007 0.00043322573 0.014801855 0.017257939 -3.2143941 0 1007500 -3.2143941 -3.2143941 0.0026773887 0.0041566977 0.0019193507 0.0019561176 -3.2143941 0 1007600 -3.2143941 -3.2143941 -0.0010098929 -0.0020237342 -0.005733833 0.0047278884 -3.2143941 0 1007700 -3.2143941 -3.2143941 -0.000390965 -0.00033082951 -0.00049142654 -0.00035063894 -3.2143941 0 1007785 -3.2143941 -3.2143941 6.2058254e-09 1.6255517e-07 -4.39525e-07 2.9558731e-07 -3.2143941 0 Loop time of 10.3188 on 1 procs for 920 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21430900327 -3.2143940909 -3.2143940909 Force two-norm initial, final = 0.0199168 1.32912e-09 Force max component initial, final = 0.0192869 6.35254e-10 Final line search alpha, max atom move = 1 6.35254e-10 Iterations, force evaluations = 920 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2909 | 9.2909 | 9.2909 | 0.0 | 90.04 Neigh | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 0.02 Comm | 0.31689 | 0.31689 | 0.31689 | 0.0 | 3.07 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0022266 | 0.0022266 | 0.0022266 | 0.0 | 0.02 Other | | 0.7069 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007785 -3.2158379 -3.2158379 -5.1855169 0.99160091 -0.51065612 -16.037495 -3.2158379 0 1007800 -3.2159448 -3.2159448 0.38283572 -2.7548129 2.1854115 1.7179086 -3.2159448 0 1007900 -3.2159583 -3.2159583 -0.37563193 -0.42648519 -0.29342072 -0.40698988 -3.2159583 0 1008000 -3.215962 -3.215962 -0.09169687 -0.12493426 -0.25868287 0.10852652 -3.215962 0 1008100 -3.2159625 -3.2159625 0.009197764 0.0063249954 0.016482472 0.0047858246 -3.2159625 0 1008200 -3.2159625 -3.2159625 -0.0076434677 -0.014535176 -0.0012586268 -0.0071366005 -3.2159625 0 1008300 -3.2159625 -3.2159625 -0.00060464315 -0.00057249008 -0.00060525385 -0.00063618552 -3.2159625 0 1008400 -3.2159625 -3.2159625 -1.2806291e-06 3.7460017e-06 -5.0931098e-06 -2.4947792e-06 -3.2159625 0 1008496 -3.2159625 -3.2159625 -1.1057063e-09 -2.0955818e-07 5.5988064e-08 1.5025299e-07 -3.2159625 0 Loop time of 8.02801 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 = -3.21583786172 -3.2159625237 -3.2159625237 Force two-norm initial, final = 0.0239404 5.32215e-10 Force max component initial, final = 0.0231785 3.02729e-10 Final line search alpha, max atom move = 0.5 1.51364e-10 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2412 | 7.2412 | 7.2412 | 0.0 | 90.20 Neigh | 0.0047407 | 0.0047407 | 0.0047407 | 0.0 | 0.06 Comm | 0.17479 | 0.17479 | 0.17479 | 0.0 | 2.18 Output | 0.016592 | 0.016592 | 0.016592 | 0.0 | 0.21 Modify | 0.018001 | 0.018001 | 0.018001 | 0.0 | 0.22 Other | | 0.5727 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 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 : 1008496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008496 -3.2176803 -3.2176803 -6.0348224 1.0271316 -0.55805502 -18.573544 -3.2176803 0 1008500 -3.2177834 -3.2177834 -9.2226057 -12.390164 -1.161322 -14.116331 -3.2177834 0 1008600 -3.2178442 -3.2178442 0.23571775 0.68143613 0.79759355 -0.77187644 -3.2178442 0 1008700 -3.2178492 -3.2178492 0.060825921 0.31284299 -0.20970891 0.079343682 -3.2178492 0 1008800 -3.2178495 -3.2178495 -0.0059753961 -0.15455673 0.084091454 0.052539083 -3.2178495 0 1008900 -3.2178496 -3.2178496 -0.052245986 -0.072783904 -0.037405249 -0.046548804 -3.2178496 0 1009000 -3.2178496 -3.2178496 0.0016357434 0.0011162597 -0.00076531683 0.0045562872 -3.2178496 0 1009100 -3.2178496 -3.2178496 1.5079721e-06 -9.3100626e-05 -3.1661318e-05 0.00012928586 -3.2178496 0 1009140 -3.2178496 -3.2178496 -0.0003420164 -0.00040260396 -0.00037448492 -0.00024896033 -3.2178496 0 Loop time of 7.28582 on 1 procs for 644 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 = -3.21768031234 -3.21784962879 -3.21784962879 Force two-norm initial, final = 0.0277203 8.7784e-07 Force max component initial, final = 0.0268325 5.81314e-07 Final line search alpha, max atom move = 1 5.81314e-07 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6396 | 6.6396 | 6.6396 | 0.0 | 91.13 Neigh | 0.03741 | 0.03741 | 0.03741 | 0.0 | 0.51 Comm | 0.20009 | 0.20009 | 0.20009 | 0.0 | 2.75 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0016239 | 0.0016239 | 0.0016239 | 0.0 | 0.02 Other | | 0.4068 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1009140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009140 -3.2198311 -3.2198311 -6.7991264 0.96292454 -0.56833214 -20.791972 -3.2198311 0 1009200 -3.220018 -3.220018 -0.67038098 -0.014220521 -1.1635999 -0.83332256 -3.220018 0 1009300 -3.2200386 -3.2200386 -0.32071502 -0.69476941 0.26800262 -0.53537828 -3.2200386 0 1009400 -3.2200439 -3.2200439 -0.31809775 -0.5628895 0.089973226 -0.48137699 -3.2200439 0 1009500 -3.2200455 -3.2200455 0.16952563 -0.051248016 0.4123568 0.14746809 -3.2200455 0 1009600 -3.2200456 -3.2200456 -0.01164253 0.0023627678 -0.013976892 -0.023313466 -3.2200456 0 1009700 -3.2200456 -3.2200456 -0.002672705 -0.0015470452 -0.00052453585 -0.005946534 -3.2200456 0 1009800 -3.2200456 -3.2200456 -0.00011124857 -0.00011049943 -4.8234754e-05 -0.00017501153 -3.2200456 0 1009802 -3.2200456 -3.2200456 0.0002081131 9.875381e-05 0.00011827061 0.00040731489 -3.2200456 0 Loop time of 7.52901 on 1 procs for 662 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21983113652 -3.22004557799 -3.22004557799 Force two-norm initial, final = 0.0310233 6.30302e-07 Force max component initial, final = 0.0300229 5.88157e-07 Final line search alpha, max atom move = 1 5.88157e-07 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6156 | 6.6156 | 6.6156 | 0.0 | 87.87 Neigh | 0.053439 | 0.053439 | 0.053439 | 0.0 | 0.71 Comm | 0.21872 | 0.21872 | 0.21872 | 0.0 | 2.91 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.017822 | 0.017822 | 0.017822 | 0.0 | 0.24 Other | | 0.6231 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 1009802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009802 -3.222252 -3.222252 -7.3641412 0.76411116 -0.4791825 -22.377352 -3.222252 0 1009900 -3.222493 -3.222493 0.087150213 0.54564002 1.0034457 -1.2876351 -3.222493 0 1010000 -3.2225016 -3.2225016 0.044332489 0.45100654 -0.11734478 -0.2006643 -3.2225016 0 1010100 -3.2225027 -3.2225027 -0.15561234 -0.0017444564 -0.19113718 -0.27395538 -3.2225027 0 1010200 -3.2225031 -3.2225031 -0.010328858 -0.0077072116 -0.092388824 0.069109461 -3.2225031 0 1010300 -3.2225031 -3.2225031 -0.0032780305 -0.0012911989 -0.0033314767 -0.0052114159 -3.2225031 0 1010400 -3.2225031 -3.2225031 0.00010815238 0.00012995915 0.000140253 5.4245002e-05 -3.2225031 0 1010500 -3.2225031 -3.2225031 8.1658707e-07 -4.3733439e-06 3.7250244e-07 6.4506026e-06 -3.2225031 0 1010517 -3.2225031 -3.2225031 -2.0157753e-07 1.080978e-07 -6.3902959e-07 -7.3800792e-08 -3.2225031 0 Loop time of 8.1224 on 1 procs for 715 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 = -3.22225200313 -3.22250308305 -3.22250308305 Force two-norm initial, final = 0.033382 2.96269e-09 Force max component initial, final = 0.0322951 9.21806e-10 Final line search alpha, max atom move = 0.5 4.60903e-10 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3498 | 7.3498 | 7.3498 | 0.0 | 90.49 Neigh | 0.0062065 | 0.0062065 | 0.0062065 | 0.0 | 0.08 Comm | 0.16765 | 0.16765 | 0.16765 | 0.0 | 2.06 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0017295 | 0.0017295 | 0.0017295 | 0.0 | 0.02 Other | | 0.5967 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 1010517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010517 -3.2248461 -3.2248461 -7.6110534 0.37366465 -0.2609257 -22.945899 -3.2248461 0 1010600 -3.2250953 -3.2250953 -0.54127539 -1.2050726 -0.95594423 0.53719065 -3.2250953 0 1010700 -3.2251099 -3.2251099 -0.011669315 0.4181544 -0.015418183 -0.43774416 -3.2251099 0 1010800 -3.2251113 -3.2251113 0.0047370679 0.13819856 -0.011233797 -0.11275356 -3.2251113 0 1010900 -3.2251115 -3.2251115 -0.023257288 -0.072853495 0.027407299 -0.024325669 -3.2251115 0 1011000 -3.2251116 -3.2251116 -0.00088748438 -0.01171421 0.0073527603 0.0016989964 -3.2251116 0 1011100 -3.2251116 -3.2251116 0.0018188264 0.0045571398 -0.00045645711 0.0013557966 -3.2251116 0 1011200 -3.2251116 -3.2251116 0.00063824916 0.00051039789 0.00072137726 0.00068297234 -3.2251116 0 1011224 -3.2251116 -3.2251116 8.4242773e-07 -1.7133065e-06 -3.5064617e-06 7.7470514e-06 -3.2251116 0 Loop time of 8.06134 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 = -3.22484610564 -3.22511156217 -3.22511156217 Force two-norm initial, final = 0.0342258 1.78825e-07 Force max component initial, final = 0.0330974 4.96615e-08 Final line search alpha, max atom move = 0.5 2.48307e-08 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2658 | 7.2658 | 7.2658 | 0.0 | 90.13 Neigh | 0.0047123 | 0.0047123 | 0.0047123 | 0.0 | 0.06 Comm | 0.21611 | 0.21611 | 0.21611 | 0.0 | 2.68 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.001842 | 0.001842 | 0.001842 | 0.0 | 0.02 Other | | 0.5726 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011224 -3.2274296 -3.2274296 -7.3619544 -0.25825146 0.13227458 -21.959886 -3.2274296 0 1011300 -3.2276669 -3.2276669 1.4566228 0.75358839 1.0251805 2.5910995 -3.2276669 0 1011400 -3.2276718 -3.2276718 0.0087754752 -0.044383953 0.11151616 -0.040805783 -3.2276718 0 1011500 -3.2276719 -3.2276719 -0.0005548894 -0.013955272 -0.010338933 0.022629537 -3.2276719 0 1011600 -3.2276719 -3.2276719 0.0031994027 0.0083675878 0.0036452492 -0.0024146289 -3.2276719 0 1011700 -3.2276719 -3.2276719 0.0002369359 0.00095310064 0.00037436175 -0.0006166547 -3.2276719 0 1011703 -3.2276719 -3.2276719 0.00022069164 0.00093746197 0.00034717859 -0.00062256563 -3.2276719 0 Loop time of 5.31024 on 1 procs for 479 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 = -3.22742955928 -3.22767189373 -3.22767189373 Force two-norm initial, final = 0.0327656 1.74264e-06 Force max component initial, final = 0.0316581 1.35064e-06 Final line search alpha, max atom move = 1 1.35064e-06 Iterations, force evaluations = 479 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7431 | 4.7431 | 4.7431 | 0.0 | 89.32 Neigh | 0.074536 | 0.074536 | 0.074536 | 0.0 | 1.40 Comm | 0.17543 | 0.17543 | 0.17543 | 0.0 | 3.30 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.017355 | 0.017355 | 0.017355 | 0.0 | 0.33 Other | | 0.2996 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011703 -3.2297181 -3.2297181 -6.3766212 -1.129854 0.77758651 -18.777596 -3.2297181 0 1011800 -3.2298933 -3.2298933 -0.10700563 0.034107264 -0.24240688 -0.11271728 -3.2298933 0 1011900 -3.2298934 -3.2298934 -0.00068379779 0.0026809373 -0.0064940083 0.0017616776 -3.2298934 0 1012000 -3.2298934 -3.2298934 -0.0020318953 -0.0034740092 -0.0014545354 -0.0011671413 -3.2298934 0 1012079 -3.2298934 -3.2298934 -1.5167017e-07 -6.5240842e-06 1.6757136e-06 4.3933601e-06 -3.2298934 0 Loop time of 4.33185 on 1 procs for 376 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 = -3.22971813531 -3.22989339116 -3.22989339116 Force two-norm initial, final = 0.0280988 2.074e-07 Force max component initial, final = 0.027057 3.9887e-08 Final line search alpha, max atom move = 0.5 1.99435e-08 Iterations, force evaluations = 376 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8637 | 3.8637 | 3.8637 | 0.0 | 89.19 Neigh | 0.02184 | 0.02184 | 0.02184 | 0.0 | 0.50 Comm | 0.15023 | 0.15023 | 0.15023 | 0.0 | 3.47 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.02 Other | | 0.295 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 1012079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012079 -3.2313639 -3.2313639 -4.5440786 -2.1638875 1.6549051 -13.123253 -3.2313639 0 1012100 -3.231435 -3.231435 0.555672 1.4922626 -0.31729316 0.49204657 -3.231435 0 1012200 -3.2314461 -3.2314461 0.046496169 -0.34556985 0.040757392 0.44430096 -3.2314461 0 1012300 -3.2314476 -3.2314476 -0.030035756 -0.097439712 0.095255854 -0.08792341 -3.2314476 0 1012400 -3.2314477 -3.2314477 -0.0028799785 -0.047834 0.061716384 -0.02252232 -3.2314477 0 1012500 -3.2314478 -3.2314478 -5.9287718e-05 0.058922151 -0.024117118 -0.034982895 -3.2314478 0 1012600 -3.2314478 -3.2314478 0.00069832258 -0.0017335947 0.0078777231 -0.0040491606 -3.2314478 0 1012700 -3.2314478 -3.2314478 0.0043625846 0.0053983348 0.0071368981 0.00055252076 -3.2314478 0 1012785 -3.2314478 -3.2314478 -3.315552e-08 -2.9314921e-07 8.0750523e-07 -6.1382258e-07 -3.2314478 0 Loop time of 8.01328 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 = -3.2313639404 -3.23144776012 -3.23144776012 Force two-norm initial, final = 0.0199877 6.15367e-08 Force max component initial, final = 0.018902 1.31592e-08 Final line search alpha, max atom move = 0.5 6.57961e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2602 | 7.2602 | 7.2602 | 0.0 | 90.60 Neigh | 0.0031049 | 0.0031049 | 0.0031049 | 0.0 | 0.04 Comm | 0.16752 | 0.16752 | 0.16752 | 0.0 | 2.09 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.017994 | 0.017994 | 0.017994 | 0.0 | 0.22 Other | | 0.5642 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25007 ave 25007 max 25007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25007 Ave neighs/atom = 215.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012785 -3.2320774 -3.2320774 -2.0035154 -3.1722615 2.6634155 -5.5017001 -3.2320774 0 1012800 -3.2320894 -3.2320894 0.043935356 -0.75643732 0.055297425 0.83294597 -3.2320894 0 1012900 -3.2320916 -3.2320916 -0.13351034 -0.25837184 -0.22596727 0.083808082 -3.2320916 0 1013000 -3.2320919 -3.2320919 0.090313626 0.13321603 0.039419448 0.098305402 -3.2320919 0 1013100 -3.232092 -3.232092 -0.0058090068 0.015617074 -0.017854323 -0.015189771 -3.232092 0 1013200 -3.232092 -3.232092 -0.0063487612 -0.0020336436 0.0012715757 -0.018284216 -3.232092 0 1013300 -3.232092 -3.232092 -0.00029263863 -0.0012174848 -0.001580763 0.0019203319 -3.232092 0 1013400 -3.232092 -3.232092 0.00015880848 0.00020214509 0.00020752108 6.6759267e-05 -3.232092 0 1013489 -3.232092 -3.232092 2.3427774e-06 -4.1211335e-06 -3.4048838e-06 1.455435e-05 -3.232092 0 Loop time of 7.90475 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 = -3.23207743287 -3.23209196033 -3.23209196033 Force two-norm initial, final = 0.0101542 3.84456e-08 Force max component initial, final = 0.00792225 2.09583e-08 Final line search alpha, max atom move = 0.5 1.04791e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0895 | 7.0895 | 7.0895 | 0.0 | 89.69 Neigh | 0.0031228 | 0.0031228 | 0.0031228 | 0.0 | 0.04 Comm | 0.1665 | 0.1665 | 0.1665 | 0.0 | 2.11 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.017949 | 0.017949 | 0.017949 | 0.0 | 0.23 Other | | 0.6274 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013489 -3.2317864 -3.2317864 0.79859922 -3.9275836 3.5628389 2.7605424 -3.2317864 0 1013500 -3.2317898 -3.2317898 0.1354314 0.23203371 0.0082170788 0.1660434 -3.2317898 0 1013600 -3.2317906 -3.2317906 0.058136515 0.153414 0.097521347 -0.076525799 -3.2317906 0 1013700 -3.2317906 -3.2317906 0.00080964669 -0.00060062371 0.0020912786 0.00093828514 -3.2317906 0 1013800 -3.2317906 -3.2317906 0.0018087378 -0.0003537372 0.0028710648 0.0029088858 -3.2317906 0 1013900 -3.2317906 -3.2317906 -0.00021123276 4.640025e-05 -0.0004235083 -0.00025659024 -3.2317906 0 1014000 -3.2317906 -3.2317906 -4.986623e-06 9.9230399e-06 -2.7198546e-05 2.315637e-06 -3.2317906 0 1014100 -3.2317906 -3.2317906 -3.0176701e-07 -1.3224954e-07 -7.8739465e-07 1.4343144e-08 -3.2317906 0 1014149 -3.2317906 -3.2317906 1.0567073e-07 -2.9821602e-07 1.3038298e-07 4.8484524e-07 -3.2317906 0 Loop time of 7.49475 on 1 procs for 660 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 = -3.23178638639 -3.23179062679 -3.23179062679 Force two-norm initial, final = 0.00867636 8.4582e-10 Force max component initial, final = 0.00565496 6.98065e-10 Final line search alpha, max atom move = 1 6.98065e-10 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.617 | 6.617 | 6.617 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31653 | 0.31653 | 0.31653 | 0.0 | 4.22 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0016754 | 0.0016754 | 0.0016754 | 0.0 | 0.02 Other | | 0.5592 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014149 -3.2306868 -3.2306868 3.198339 -4.2703503 4.119926 9.7454411 -3.2306868 0 1014200 -3.2307264 -3.2307264 0.17399801 0.17162746 -0.12069626 0.47106282 -3.2307264 0 1014300 -3.2307292 -3.2307292 0.0051179703 -0.21562146 0.052495051 0.17848032 -3.2307292 0 1014400 -3.2307294 -3.2307294 -0.0017047796 -0.0012800054 0.014081089 -0.017915422 -3.2307294 0 1014500 -3.2307294 -3.2307294 0.0070240769 0.0054491414 0.0077319689 0.0078911206 -3.2307294 0 1014600 -3.2307294 -3.2307294 -0.0045260763 -0.010236419 -1.1170115e-05 -0.00333064 -3.2307294 0 1014700 -3.2307294 -3.2307294 -2.5202558e-05 -2.4224323e-05 -2.2845569e-05 -2.8537781e-05 -3.2307294 0 1014800 -3.2307294 -3.2307294 -3.3981924e-05 5.0084124e-05 -0.00011942705 -3.260285e-05 -3.2307294 0 1014855 -3.2307294 -3.2307294 -1.4020974e-08 1.8472627e-06 -1.285865e-06 -6.0346056e-07 -3.2307294 0 Loop time of 7.93231 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 = -3.23068675414 -3.23072936472 -3.23072936472 Force two-norm initial, final = 0.0168801 1.19043e-08 Force max component initial, final = 0.0140322 2.83764e-09 Final line search alpha, max atom move = 0.5 1.41882e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1291 | 7.1291 | 7.1291 | 0.0 | 89.87 Neigh | 0.017848 | 0.017848 | 0.017848 | 0.0 | 0.23 Comm | 0.11354 | 0.11354 | 0.11354 | 0.0 | 1.43 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.001684 | 0.001684 | 0.001684 | 0.0 | 0.02 Other | | 0.6699 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24982 ave 24982 max 24982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24982 Ave neighs/atom = 215.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014855 -3.22912 -3.22912 4.7763654 -4.2293481 4.2396193 14.318825 -3.22912 0 1014900 -3.2292034 -3.2292034 -0.14432401 0.35725272 0.18866276 -0.97888749 -3.2292034 0 1015000 -3.2292067 -3.2292067 0.062273984 -0.13623968 0.12669538 0.19636625 -3.2292067 0 1015100 -3.2292076 -3.2292076 -0.23824168 -0.19645848 -0.18439991 -0.33386663 -3.2292076 0 1015200 -3.229208 -3.229208 0.010682301 0.13127711 -0.080296152 -0.018934056 -3.229208 0 1015300 -3.2292083 -3.2292083 -0.064673652 -0.063410316 -0.090097541 -0.040513098 -3.2292083 0 1015400 -3.2292083 -3.2292083 7.0834093e-05 -0.00069006724 -0.00024425327 0.0011468228 -3.2292083 0 1015500 -3.2292083 -3.2292083 0.0025191468 0.00070961371 0.003204478 0.0036433487 -3.2292083 0 1015561 -3.2292083 -3.2292083 -1.1957886e-07 -8.843454e-06 6.5813106e-06 1.9034069e-06 -3.2292083 0 Loop time of 7.99727 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 = -3.22911999738 -3.22920829755 -3.22920829755 Force two-norm initial, final = 0.0230595 1.92063e-07 Force max component initial, final = 0.0206208 3.96987e-08 Final line search alpha, max atom move = 0.5 1.98493e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0678 | 7.0678 | 7.0678 | 0.0 | 88.38 Neigh | 0.020923 | 0.020923 | 0.020923 | 0.0 | 0.26 Comm | 0.17269 | 0.17269 | 0.17269 | 0.0 | 2.16 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.017986 | 0.017986 | 0.017986 | 0.0 | 0.22 Other | | 0.7176 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24966 ave 24966 max 24966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24966 Ave neighs/atom = 215.224 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 : 1015561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015561 -3.2274073 -3.2274073 5.4746272 -3.8513308 3.9908484 16.284364 -3.2274073 0 1015600 -3.2275149 -3.2275149 0.19313341 0.65688522 0.47910428 -0.55658929 -3.2275149 0 1015700 -3.227519 -3.227519 0.068064275 0.027737233 0.060601463 0.11585413 -3.227519 0 1015800 -3.2275191 -3.2275191 -0.02596289 -0.03618669 -0.0051005867 -0.036601394 -3.2275191 0 1015900 -3.2275191 -3.2275191 0.0011464403 0.016645596 -0.02220629 0.0090000146 -3.2275191 0 1016000 -3.2275191 -3.2275191 0.0025106184 0.0040658547 6.3508861e-05 0.0034024915 -3.2275191 0 1016100 -3.2275191 -3.2275191 0.0016569584 -0.0012365446 0.0032037293 0.0030036906 -3.2275191 0 1016191 -3.2275192 -3.2275192 -1.9225847e-05 4.973044e-05 -5.6982606e-05 -5.0425375e-05 -3.2275192 0 Loop time of 7.04838 on 1 procs for 630 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22740732078 -3.22751915001 -3.22751915001 Force two-norm initial, final = 0.0255923 1.39628e-07 Force max component initial, final = 0.0234575 8.21009e-08 Final line search alpha, max atom move = 1 8.21009e-08 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3129 | 6.3129 | 6.3129 | 0.0 | 89.57 Neigh | 0.053375 | 0.053375 | 0.053375 | 0.0 | 0.76 Comm | 0.17856 | 0.17856 | 0.17856 | 0.0 | 2.53 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.02 Other | | 0.5019 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016191 -3.2257719 -3.2257719 5.4260005 -3.314562 3.4992199 16.093344 -3.2257719 0 1016200 -3.225849 -3.225849 -3.1590438 4.0172281 -5.9107049 -7.5836545 -3.225849 0 1016300 -3.2258786 -3.2258786 0.048971035 0.15084026 -0.038354805 0.034427646 -3.2258786 0 1016400 -3.2258799 -3.2258799 0.1853121 -0.011861826 0.35889275 0.20890537 -3.2258799 0 1016500 -3.2258801 -3.2258801 -0.030891952 -0.046053884 -0.011223312 -0.03539866 -3.2258801 0 1016600 -3.2258802 -3.2258802 -0.013655796 -0.010755859 -0.010087564 -0.020123964 -3.2258802 0 1016700 -3.2258802 -3.2258802 0.0054821648 0.0040112647 0.0057748685 0.0066603613 -3.2258802 0 1016800 -3.2258802 -3.2258802 -1.1004775e-05 -1.1060958e-05 -1.0692786e-05 -1.1260582e-05 -3.2258802 0 1016900 -3.2258802 -3.2258802 8.8177625e-08 1.8854143e-07 -3.853028e-07 4.6129425e-07 -3.2258802 0 1016904 -3.2258802 -3.2258802 5.9661398e-08 -4.483691e-08 7.8647457e-08 1.4517365e-07 -3.2258802 0 Loop time of 7.97458 on 1 procs for 713 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 = -3.22577188332 -3.2258801736 -3.2258801736 Force two-norm initial, final = 0.0250045 2.74489e-10 Force max component initial, final = 0.0231895 2.09176e-10 Final line search alpha, max atom move = 0.5 1.04588e-10 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1646 | 7.1646 | 7.1646 | 0.0 | 89.84 Neigh | 0.022545 | 0.022545 | 0.022545 | 0.0 | 0.28 Comm | 0.2801 | 0.2801 | 0.2801 | 0.0 | 3.51 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.0016143 | 0.0016143 | 0.0016143 | 0.0 | 0.02 Other | | 0.5054 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24949 ave 24949 max 24949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24949 Ave neighs/atom = 215.078 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 : 1016904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016904 -3.224341 -3.224341 4.8837272 -2.7002727 2.8968442 14.45461 -3.224341 0 1017000 -3.224428 -3.224428 0.24705503 -0.14256892 1.1425013 -0.2587673 -3.224428 0 1017100 -3.2244284 -3.2244284 -0.063482383 -0.054601804 -0.14121281 0.0053674613 -3.2244284 0 1017200 -3.2244284 -3.2244284 0.0096701345 0.012702724 0.0087365487 0.0075711312 -3.2244284 0 1017300 -3.2244284 -3.2244284 -0.0065329749 -0.0014267028 -0.016982051 -0.0011901706 -3.2244284 0 1017400 -3.2244284 -3.2244284 -0.0011460768 -0.0011694364 -0.00066644025 -0.0016023537 -3.2244284 0 1017500 -3.2244284 -3.2244284 -5.3314245e-05 -1.3216154e-05 -2.704332e-05 -0.00011968326 -3.2244284 0 1017536 -3.2244284 -3.2244284 -2.6506495e-05 -3.6559092e-05 -5.0185119e-05 7.2247255e-06 -3.2244284 0 Loop time of 7.11509 on 1 procs for 632 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 = -3.22434103401 -3.22442843747 -3.22442843747 Force two-norm initial, final = 0.0223106 9.20737e-08 Force max component initial, final = 0.0208347 7.23544e-08 Final line search alpha, max atom move = 1 7.23544e-08 Iterations, force evaluations = 632 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3907 | 6.3907 | 6.3907 | 0.0 | 89.82 Neigh | 0.037387 | 0.037387 | 0.037387 | 0.0 | 0.53 Comm | 0.14628 | 0.14628 | 0.14628 | 0.0 | 2.06 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.017658 | 0.017658 | 0.017658 | 0.0 | 0.25 Other | | 0.5229 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017536 -3.2231793 -3.2231793 4.0419507 -2.0760824 2.2579303 11.944004 -3.2231793 0 1017600 -3.2232381 -3.2232381 -0.14379361 -0.085199134 -0.066635186 -0.27954652 -3.2232381 0 1017700 -3.2232394 -3.2232394 -0.040684563 -0.039571189 -0.042634812 -0.039847687 -3.2232394 0 1017800 -3.2232394 -3.2232394 -0.093843819 -0.13311892 -0.11750846 -0.030904079 -3.2232394 0 1017900 -3.2232394 -3.2232394 -0.00026493598 -0.00063213648 -0.00031620126 0.00015352982 -3.2232394 0 1018000 -3.2232394 -3.2232394 -1.5810521e-07 2.2644662e-05 1.765578e-06 -2.4884555e-05 -3.2232394 0 1018100 -3.2232394 -3.2232394 3.8497096e-06 5.8603074e-06 -4.0275e-06 9.7163213e-06 -3.2232394 0 1018200 -3.2232394 -3.2232394 -1.3916038e-06 -3.9377168e-07 -1.3616605e-06 -2.4193793e-06 -3.2232394 0 1018241 -3.2232394 -3.2232394 5.4418291e-08 1.1083583e-08 2.2164802e-07 -6.9476732e-08 -3.2232394 0 Loop time of 7.87745 on 1 procs for 705 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 = -3.22317930552 -3.22323939586 -3.22323939586 Force two-norm initial, final = 0.018358 4.37496e-10 Force max component initial, final = 0.017221 3.19646e-10 Final line search alpha, max atom move = 0.5 1.59823e-10 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1155 | 7.1155 | 7.1155 | 0.0 | 90.33 Neigh | 0.021012 | 0.021012 | 0.021012 | 0.0 | 0.27 Comm | 0.19051 | 0.19051 | 0.19051 | 0.0 | 2.42 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0015693 | 0.0015693 | 0.0015693 | 0.0 | 0.02 Other | | 0.5486 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 1018241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018241 -3.2223153 -3.2223153 3.0346355 -1.4821912 1.6209545 8.9651434 -3.2223153 0 1018300 -3.2223484 -3.2223484 0.047474431 0.25835843 0.46072757 -0.57666271 -3.2223484 0 1018400 -3.2223496 -3.2223496 0.054041569 0.040716428 0.050514561 0.070893718 -3.2223496 0 1018500 -3.2223496 -3.2223496 0.005044032 -0.0088059744 -0.024084275 0.048022346 -3.2223496 0 1018600 -3.2223496 -3.2223496 0.0018443975 0.0014150629 0.0012984119 0.0028197178 -3.2223496 0 1018700 -3.2223496 -3.2223496 0.0013650085 -0.0015985158 0.001290523 0.0044030183 -3.2223496 0 1018800 -3.2223496 -3.2223496 0.00075673624 0.0028778953 0.00012852382 -0.00073621046 -3.2223496 0 1018900 -3.2223496 -3.2223496 0.00012816379 0.00015338864 0.00016216036 6.8942383e-05 -3.2223496 0 1018948 -3.2223496 -3.2223496 -8.9315374e-06 -1.5098194e-05 -9.494156e-07 -1.0747003e-05 -3.2223496 0 Loop time of 7.90409 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 = -3.22231534354 -3.2223496061 -3.2223496061 Force two-norm initial, final = 0.0137418 2.74403e-07 Force max component initial, final = 0.0129293 7.37101e-08 Final line search alpha, max atom move = 0.5 3.6855e-08 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.244 | 7.244 | 7.244 | 0.0 | 91.65 Neigh | 0.0031128 | 0.0031128 | 0.0031128 | 0.0 | 0.04 Comm | 0.14976 | 0.14976 | 0.14976 | 0.0 | 1.89 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.0016315 | 0.0016315 | 0.0016315 | 0.0 | 0.02 Other | | 0.5053 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018948 -3.2217598 -3.2217598 1.9609904 -0.91228485 1.0220772 5.7731787 -3.2217598 0 1019000 -3.2217739 -3.2217739 0.12192237 0.062019631 0.16500756 0.13873992 -3.2217739 0 1019100 -3.2217743 -3.2217743 0.0026547373 0.0018383321 0.0048140768 0.0013118031 -3.2217743 0 1019200 -3.2217743 -3.2217743 0.00015435384 5.8207122e-05 0.00041340309 -8.548694e-06 -3.2217743 0 1019300 -3.2217743 -3.2217743 -1.0999405e-06 -1.2658969e-05 5.9328449e-06 3.4263022e-06 -3.2217743 0 1019303 -3.2217743 -3.2217743 -1.8585539e-09 -1.6050665e-08 -2.0414608e-07 2.1462108e-07 -3.2217743 0 Loop time of 4.00891 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 = -3.22175976478 -3.2217742588 -3.2217742588 Force two-norm initial, final = 0.00883554 7.82105e-09 Force max component initial, final = 0.00832754 1.40429e-09 Final line search alpha, max atom move = 0.5 7.02147e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5864 | 3.5864 | 3.5864 | 0.0 | 89.46 Neigh | 0.0019779 | 0.0019779 | 0.0019779 | 0.0 | 0.05 Comm | 0.1531 | 0.1531 | 0.1531 | 0.0 | 3.82 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.02 Other | | 0.2664 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019303 -3.2215155 -3.2215155 0.85716439 -0.40677485 0.44655775 2.5317103 -3.2215155 0 1019400 -3.2215183 -3.2215183 -0.019151792 -0.026666913 0.014025823 -0.044814287 -3.2215183 0 1019500 -3.2215183 -3.2215183 -0.018546517 -0.044604837 -0.017047906 0.0060131937 -3.2215183 0 1019600 -3.2215183 -3.2215183 -0.0019251343 -0.0017866921 -0.0046829062 0.00069419552 -3.2215183 0 1019700 -3.2215183 -3.2215183 5.779024e-05 0.00024328354 0.00036718402 -0.00043709684 -3.2215183 0 1019800 -3.2215183 -3.2215183 3.7094623e-05 2.0023356e-05 -6.323948e-06 9.758446e-05 -3.2215183 0 1019900 -3.2215183 -3.2215183 -3.4640882e-07 -3.7940321e-07 -2.9425945e-07 -3.6556379e-07 -3.2215183 0 1019938 -3.2215183 -3.2215183 1.0162521e-07 1.197936e-07 1.2493994e-07 6.0142077e-08 -3.2215183 0 Loop time of 7.11685 on 1 procs for 635 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 = -3.22151546945 -3.22151833507 -3.22151833507 Force two-norm initial, final = 0.00387777 3.15378e-10 Force max component initial, final = 0.00365234 1.80253e-10 Final line search alpha, max atom move = 1 1.80253e-10 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3627 | 6.3627 | 6.3627 | 0.0 | 89.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19975 | 0.19975 | 0.19975 | 0.0 | 2.81 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 0.02 Other | | 0.5527 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 1019938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019938 -3.2215825 -3.2215825 -0.20428193 0.10425876 -0.10158964 -0.61551491 -3.2215825 0 1020000 -3.2215827 -3.2215827 0.025506966 0.0044728907 0.014682212 0.057365795 -3.2215827 0 1020100 -3.2215827 -3.2215827 -0.0011472485 -0.0012367687 -0.0010833396 -0.0011216371 -3.2215827 0 1020200 -3.2215827 -3.2215827 0.00048968724 0.0013545641 0.00043293155 -0.00031843395 -3.2215827 0 1020221 -3.2215827 -3.2215827 -0.00021045179 -1.0187067e-05 -0.00018166362 -0.0004395047 -3.2215827 0 Loop time of 3.18656 on 1 procs for 283 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 = -3.22158251401 -3.22158268573 -3.22158268573 Force two-norm initial, final = 0.000942048 6.88502e-07 Force max component initial, final = 0.000888017 6.34083e-07 Final line search alpha, max atom move = 1 6.34083e-07 Iterations, force evaluations = 283 565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9464 | 2.9464 | 2.9464 | 0.0 | 92.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062996 | 0.062996 | 0.062996 | 0.0 | 1.98 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.02 Other | | 0.1765 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020221 -3.2219607 -3.2219607 -1.2706149 0.58734853 -0.64245055 -3.7567426 -3.2219607 0 1020300 -3.2219669 -3.2219669 0.12510686 0.075791413 0.037851678 0.26167748 -3.2219669 0 1020400 -3.221967 -3.221967 -0.035127488 -0.032345466 -0.037393867 -0.035643132 -3.221967 0 1020500 -3.221967 -3.221967 0.013024976 0.020891702 0.017019401 0.0011638242 -3.221967 0 1020600 -3.221967 -3.221967 -0.0058199258 0.0068589546 0.0025862601 -0.026904992 -3.221967 0 1020700 -3.221967 -3.221967 0.00049405981 5.7233125e-05 -0.0003759928 0.0018009391 -3.221967 0 1020771 -3.221967 -3.221967 5.3894651e-06 1.2858956e-05 8.2106936e-06 -4.9012543e-06 -3.221967 0 Loop time of 6.13844 on 1 procs for 550 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 = -3.22196070507 -3.22196704352 -3.22196704352 Force two-norm initial, final = 0.00573878 2.49025e-08 Force max component initial, final = 0.00541986 1.85499e-08 Final line search alpha, max atom move = 1 1.85499e-08 Iterations, force evaluations = 550 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6056 | 5.6056 | 5.6056 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14156 | 0.14156 | 0.14156 | 0.0 | 2.31 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.02 Other | | 0.3898 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020771 -3.2226487 -3.2226487 -2.2836883 1.0581552 -1.1741719 -6.7350481 -3.2226487 0 1020800 -3.2226676 -3.2226676 0.70604628 1.4102744 1.0461859 -0.33832146 -3.2226676 0 1020900 -3.2226694 -3.2226694 0.026726563 0.017031596 0.041282746 0.021865346 -3.2226694 0 1021000 -3.2226694 -3.2226694 -0.00029807305 0.00059348249 -0.00065538239 -0.00083231925 -3.2226694 0 1021100 -3.2226694 -3.2226694 -8.4654997e-06 -2.8307597e-06 -2.0876097e-05 -1.6896427e-06 -3.2226694 0 1021126 -3.2226694 -3.2226694 1.6651221e-09 -2.355652e-08 3.2036185e-08 -3.4842986e-09 -3.2226694 0 Loop time of 3.99954 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 = -3.22264869219 -3.22266944195 -3.22266944195 Force two-norm initial, final = 0.0102965 6.65323e-09 Force max component initial, final = 0.00971583 1.33547e-09 Final line search alpha, max atom move = 0.5 6.67733e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6297 | 3.6297 | 3.6297 | 0.0 | 90.75 Neigh | 0.0015867 | 0.0015867 | 0.0015867 | 0.0 | 0.04 Comm | 0.084978 | 0.084978 | 0.084978 | 0.0 | 2.12 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.02 Other | | 0.2823 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021126 -3.2236401 -3.2236401 -3.222188 1.5430012 -1.7075201 -9.5020451 -3.2236401 0 1021200 -3.2236809 -3.2236809 0.28922771 0.7258832 -0.14581177 0.2876117 -3.2236809 0 1021300 -3.223682 -3.223682 -0.013443644 -0.056995426 0.04923996 -0.032575467 -3.223682 0 1021400 -3.223682 -3.223682 0.023464291 0.033289464 -0.0062637188 0.043367126 -3.223682 0 1021500 -3.223682 -3.223682 -0.0041290698 -0.0023604307 -0.0035828105 -0.0064439682 -3.223682 0 1021600 -3.223682 -3.223682 -0.0059511426 -0.0069034002 -0.007750538 -0.0031994895 -3.223682 0 1021700 -3.223682 -3.223682 -0.0013726608 -0.00073650469 -0.0040840351 0.00070255746 -3.223682 0 1021800 -3.223682 -3.223682 3.9582327e-05 -0.00030950131 0.00022627807 0.00020197023 -3.223682 0 1021859 -3.223682 -3.223682 -8.854175e-07 -4.984814e-05 -4.068416e-05 8.7876048e-05 -3.223682 0 Loop time of 8.23973 on 1 procs for 733 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22364009228 -3.22368204186 -3.22368204186 Force two-norm initial, final = 0.0145515 1.746e-07 Force max component initial, final = 0.0137053 1.2675e-07 Final line search alpha, max atom move = 0.5 6.33751e-08 Iterations, force evaluations = 733 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4461 | 7.4461 | 7.4461 | 0.0 | 90.37 Neigh | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 0.02 Comm | 0.15245 | 0.15245 | 0.15245 | 0.0 | 1.85 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.0016415 | 0.0016415 | 0.0016415 | 0.0 | 0.02 Other | | 0.6377 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021859 -3.2249163 -3.2249163 -4.0320534 2.0501042 -2.23727 -11.908994 -3.2249163 0 1021900 -3.2249793 -3.2249793 0.60942731 0.58029371 0.70471052 0.5432777 -3.2249793 0 1022000 -3.2249827 -3.2249827 -0.13310782 -0.046159349 -0.049882322 -0.30328179 -3.2249827 0 1022100 -3.2249831 -3.2249831 -0.014901987 -0.0019571394 -0.099763862 0.057015042 -3.2249831 0 1022200 -3.2249832 -3.2249832 0.037472459 0.11605396 0.017018357 -0.020654935 -3.2249832 0 1022300 -3.2249833 -3.2249833 -0.023315228 -0.019484239 -0.031928469 -0.018532978 -3.2249833 0 1022381 -3.2249833 -3.2249833 -0.00024233448 -0.00014345926 -0.00019959635 -0.00038394784 -3.2249833 0 Loop time of 5.9143 on 1 procs for 522 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 = -3.22491632095 -3.22498325567 -3.22498325567 Force two-norm initial, final = 0.0182919 6.76281e-07 Force max component initial, final = 0.0171732 5.53682e-07 Final line search alpha, max atom move = 1 5.53682e-07 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3898 | 5.3898 | 5.3898 | 0.0 | 91.13 Neigh | 0.019428 | 0.019428 | 0.019428 | 0.0 | 0.33 Comm | 0.092115 | 0.092115 | 0.092115 | 0.0 | 1.56 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.02 Other | | 0.4114 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022381 -3.2264329 -3.2264329 -4.648008 2.5648101 -2.7538331 -13.755001 -3.2264329 0 1022400 -3.2265104 -3.2265104 -0.74450522 1.455294 -4.5544554 0.86564579 -3.2265104 0 1022500 -3.226521 -3.226521 -0.4185098 -0.16353865 -0.63264963 -0.45934111 -3.226521 0 1022600 -3.2265228 -3.2265228 0.090380294 0.026035349 0.23183343 0.013272098 -3.2265228 0 1022700 -3.2265233 -3.2265233 -0.041658195 -0.1527539 -0.021870456 0.049649772 -3.2265233 0 1022800 -3.2265234 -3.2265234 -0.00040462912 -0.0025754949 -0.00053938731 0.0019009948 -3.2265234 0 1022900 -3.2265234 -3.2265234 0.00016964404 0.00040033056 -0.00022023704 0.00032883858 -3.2265234 0 1023000 -3.2265234 -3.2265234 3.9028235e-05 6.553028e-05 -9.4252794e-05 0.00014580722 -3.2265234 0 1023100 -3.2265234 -3.2265234 4.4704728e-06 2.337542e-05 -4.8378572e-06 -5.1261444e-06 -3.2265234 0 1023200 -3.2265234 -3.2265234 -6.5229441e-06 -1.9148858e-06 -1.6748353e-05 -9.0559334e-07 -3.2265234 0 1023300 -3.2265234 -3.2265234 5.23971e-06 7.1772787e-06 2.7077904e-06 5.8340609e-06 -3.2265234 0 1023337 -3.2265234 -3.2265234 5.2855997e-07 1.6249099e-06 3.9540259e-07 -4.3463257e-07 -3.2265234 0 Loop time of 10.732 on 1 procs for 956 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2264329362 -3.22652343249 -3.22652343249 Force two-norm initial, final = 0.0212241 2.59206e-09 Force max component initial, final = 0.0198299 2.34163e-09 Final line search alpha, max atom move = 1 2.34163e-09 Iterations, force evaluations = 956 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7361 | 9.7361 | 9.7361 | 0.0 | 90.72 Neigh | 0.03564 | 0.03564 | 0.03564 | 0.0 | 0.33 Comm | 0.25667 | 0.25667 | 0.25667 | 0.0 | 2.39 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.018607 | 0.018607 | 0.018607 | 0.0 | 0.17 Other | | 0.6845 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023337 -3.2281012 -3.2281012 -4.9580745 3.0560698 -3.2371395 -14.693154 -3.2281012 0 1023400 -3.2281978 -3.2281978 -0.49423674 0.17904796 -1.5627122 -0.09904601 -3.2281978 0 1023500 -3.2282047 -3.2282047 -0.075625401 -0.60716822 0.12587296 0.25441906 -3.2282047 0 1023600 -3.2282055 -3.2282055 0.026169301 0.071957521 0.10764178 -0.10109139 -3.2282055 0 1023700 -3.2282056 -3.2282056 0.0035234994 0.0070657241 0.028977152 -0.025472378 -3.2282056 0 1023800 -3.2282056 -3.2282056 -0.055390696 -0.061364105 -0.039583239 -0.065224742 -3.2282056 0 1023900 -3.2282056 -3.2282056 -0.00057517956 -0.010364349 0.0048372949 0.0038015155 -3.2282056 0 1024000 -3.2282056 -3.2282056 0.0062672134 0.0028047097 0.010855077 0.0051418537 -3.2282056 0 1024043 -3.2282056 -3.2282056 -8.5749497e-06 -8.9825411e-06 -6.2126952e-06 -1.0529613e-05 -3.2282056 0 Loop time of 7.89803 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 = -3.22810122441 -3.22820561805 -3.22820561805 Force two-norm initial, final = 0.0228448 3.45104e-07 Force max component initial, final = 0.0211759 6.01645e-08 Final line search alpha, max atom move = 0.5 3.00822e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1943 | 7.1943 | 7.1943 | 0.0 | 91.09 Neigh | 0.020916 | 0.020916 | 0.020916 | 0.0 | 0.26 Comm | 0.15452 | 0.15452 | 0.15452 | 0.0 | 1.96 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0016775 | 0.0016775 | 0.0016775 | 0.0 | 0.02 Other | | 0.5264 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 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 : 1024043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024043 -3.2297632 -3.2297632 -4.7756117 3.5197728 -3.6173613 -14.229247 -3.2297632 0 1024100 -3.2298572 -3.2298572 0.2732822 1.2722168 0.87334867 -1.3257188 -3.2298572 0 1024200 -3.2298615 -3.2298615 -0.024636887 0.076177154 -0.089000019 -0.061087796 -3.2298615 0 1024300 -3.2298618 -3.2298618 -0.066884734 -0.036840497 0.037986016 -0.20179972 -3.2298618 0 1024400 -3.2298618 -3.2298618 -0.055198387 -0.073018464 -0.063101176 -0.02947552 -3.2298618 0 1024500 -3.2298618 -3.2298618 -0.00085756138 -0.0057088603 -0.0027730976 0.0059092738 -3.2298618 0 1024600 -3.2298618 -3.2298618 0.00010772299 0.00011436045 8.3934501e-05 0.00012487403 -3.2298618 0 1024634 -3.2298618 -3.2298618 5.0874883e-06 2.0000706e-05 2.3567848e-05 -2.8306089e-05 -3.2298618 0 Loop time of 6.75486 on 1 procs for 591 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 = -3.229763182 -3.22986183088 -3.22986183088 Force two-norm initial, final = 0.0224509 8.00802e-08 Force max component initial, final = 0.0205009 4.07848e-08 Final line search alpha, max atom move = 1 4.07848e-08 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1067 | 6.1067 | 6.1067 | 0.0 | 90.41 Neigh | 0.038857 | 0.038857 | 0.038857 | 0.0 | 0.58 Comm | 0.11511 | 0.11511 | 0.11511 | 0.0 | 1.70 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 0.02 Other | | 0.4924 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 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 : 1024634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024634 -3.2311736 -3.2311736 -3.9140963 3.8508306 -3.8128073 -11.780312 -3.2311736 0 1024700 -3.2312386 -3.2312386 0.0062937491 -0.9716452 0.21483373 0.77569271 -3.2312386 0 1024800 -3.2312412 -3.2312412 -0.032299407 0.12036724 -0.21803022 0.00076476401 -3.2312412 0 1024900 -3.2312414 -3.2312414 -0.021744675 -0.043489931 0.012154194 -0.033898287 -3.2312414 0 1025000 -3.2312414 -3.2312414 0.0026005517 0.013988915 0.031835057 -0.038022316 -3.2312414 0 1025100 -3.2312414 -3.2312414 -0.0027333586 -0.0013989214 0.0042803268 -0.011081481 -3.2312414 0 1025168 -3.2312414 -3.2312414 0.00031574071 0.00027167302 0.00017949577 0.00049605335 -3.2312414 0 Loop time of 5.97387 on 1 procs for 534 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 = -3.23117363367 -3.23124141427 -3.23124141427 Force two-norm initial, final = 0.0192454 8.97806e-07 Force max component initial, final = 0.0169675 7.14529e-07 Final line search alpha, max atom move = 1 7.14529e-07 Iterations, force evaluations = 534 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3123 | 5.3123 | 5.3123 | 0.0 | 88.92 Neigh | 0.0046058 | 0.0046058 | 0.0046058 | 0.0 | 0.08 Comm | 0.26566 | 0.26566 | 0.26566 | 0.0 | 4.45 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.02 Other | | 0.3898 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25032 ave 25032 max 25032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25032 Ave neighs/atom = 215.793 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025168 -3.2320137 -3.2320137 -2.2088674 3.9442412 -3.713184 -6.8576593 -3.2320137 0 1025200 -3.2320357 -3.2320357 -0.16995276 -0.10698313 -0.30937286 -0.09350229 -3.2320357 0 1025300 -3.232037 -3.232037 0.13073189 0.17670958 0.14167938 0.073806701 -3.232037 0 1025400 -3.232037 -3.232037 -0.032591691 -0.048302142 -0.023489308 -0.025983622 -3.232037 0 1025500 -3.232037 -3.232037 0.0071904123 0.0061955756 0.0097233724 0.0056522889 -3.232037 0 1025600 -3.232037 -3.232037 -2.7980636e-05 1.3738527e-05 0.00013172552 -0.00022940595 -3.232037 0 1025700 -3.232037 -3.232037 -2.0885207e-05 -1.6989215e-05 -3.103304e-05 -1.4633367e-05 -3.232037 0 1025800 -3.232037 -3.232037 2.4975877e-07 -2.3493348e-07 3.273692e-06 -2.2894822e-06 -3.232037 0 1025874 -3.232037 -3.232037 2.5844153e-09 1.4219538e-09 5.1990686e-09 1.1322234e-09 -3.232037 0 Loop time of 7.83616 on 1 procs for 706 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 = -3.23201372258 -3.2320370444 -3.2320370444 Force two-norm initial, final = 0.0128766 8.74913e-10 Force max component initial, final = 0.00987502 1.90542e-10 Final line search alpha, max atom move = 0.5 9.52711e-11 Iterations, force evaluations = 706 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1651 | 7.1651 | 7.1651 | 0.0 | 91.44 Neigh | 0.01939 | 0.01939 | 0.01939 | 0.0 | 0.25 Comm | 0.22484 | 0.22484 | 0.22484 | 0.0 | 2.87 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0017188 | 0.0017188 | 0.0017188 | 0.0 | 0.02 Other | | 0.4248 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025874 -3.2319761 -3.2319761 0.29777253 3.6732626 -3.2499409 0.46999585 -3.2319761 0 1025900 -3.2319768 -3.2319768 -0.0042968206 0.0070606063 -0.027249776 0.0072987076 -3.2319768 0 1026000 -3.2319769 -3.2319769 0.00012790183 -0.00031451397 0.0004770691 0.00022115037 -3.2319769 0 1026100 -3.2319769 -3.2319769 4.6839245e-05 7.1415672e-05 -1.912635e-05 8.8228414e-05 -3.2319769 0 1026200 -3.2319769 -3.2319769 1.6245192e-06 6.4960699e-07 2.6357713e-06 1.5881795e-06 -3.2319769 0 1026233 -3.2319769 -3.2319769 -8.2396478e-08 -2.2618832e-07 -1.0631127e-07 8.5310156e-08 -3.2319769 0 Loop time of 4.00113 on 1 procs for 359 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 = -3.23197612213 -3.23197685588 -3.23197685588 Force two-norm initial, final = 0.00709644 4.7908e-10 Force max component initial, final = 0.00528883 3.25632e-10 Final line search alpha, max atom move = 0.5 1.62816e-10 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5719 | 3.5719 | 3.5719 | 0.0 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22251 | 0.22251 | 0.22251 | 0.0 | 5.56 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.02 Other | | 0.2057 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 1026233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026233 -3.2309171 -3.2309171 3.2519264 2.9878747 -2.4545371 9.2224416 -3.2309171 0 1026300 -3.2309539 -3.2309539 0.33240012 -0.33535997 0.65690435 0.67565599 -3.2309539 0 1026400 -3.2309546 -3.2309546 0.0051959915 0.054503011 0.027802477 -0.066717513 -3.2309546 0 1026500 -3.2309546 -3.2309546 -0.008583504 -0.012649807 -0.0085826128 -0.0045180927 -3.2309546 0 1026600 -3.2309546 -3.2309546 0.0015561542 0.0023647691 0.0017133881 0.00059030522 -3.2309546 0 1026605 -3.2309546 -3.2309546 -1.6357419e-05 0.0001366496 -0.00022050438 3.4782521e-05 -3.2309546 0 Loop time of 4.2105 on 1 procs for 372 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 = -3.23091705941 -3.23095461903 -3.23095461903 Force two-norm initial, final = 0.0148598 5.60454e-07 Force max component initial, final = 0.0132788 3.17572e-07 Final line search alpha, max atom move = 0.5 1.58786e-07 Iterations, force evaluations = 372 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7832 | 3.7832 | 3.7832 | 0.0 | 89.85 Neigh | 0.019426 | 0.019426 | 0.019426 | 0.0 | 0.46 Comm | 0.15023 | 0.15023 | 0.15023 | 0.0 | 3.57 Output | 0.016508 | 0.016508 | 0.016508 | 0.0 | 0.39 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.02 Other | | 0.2402 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 1026605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026605 -3.2289674 -3.2289674 6.0076119 1.9786808 -1.5041053 17.54826 -3.2289674 0 1026700 -3.2290952 -3.2290952 0.03698819 0.77961591 -0.19342289 -0.47522845 -3.2290952 0 1026800 -3.2290974 -3.2290974 -0.025287645 0.031452758 -0.038916431 -0.068399263 -3.2290974 0 1026900 -3.2290975 -3.2290975 -0.026334601 -0.019428029 -0.023851441 -0.035724333 -3.2290975 0 1027000 -3.2290975 -3.2290975 -0.032365195 -0.031998429 -0.044248831 -0.020848325 -3.2290975 0 1027100 -3.2290975 -3.2290975 -1.1082716e-05 -0.00013211713 9.8644808e-05 2.241704e-07 -3.2290975 0 1027194 -3.2290975 -3.2290975 1.4934644e-05 4.2123446e-05 -2.5699313e-05 2.8379798e-05 -3.2290975 0 Loop time of 6.7044 on 1 procs for 589 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 = -3.22896738699 -3.22909752419 -3.22909752419 Force two-norm initial, final = 0.0264557 1.09778e-07 Force max component initial, final = 0.025271 6.0684e-08 Final line search alpha, max atom move = 0.5 3.0342e-08 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1362 | 6.1362 | 6.1362 | 0.0 | 91.53 Neigh | 0.055205 | 0.055205 | 0.055205 | 0.0 | 0.82 Comm | 0.18221 | 0.18221 | 0.18221 | 0.0 | 2.72 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.0016229 | 0.0016229 | 0.0016229 | 0.0 | 0.02 Other | | 0.329 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027194 -3.2264702 -3.2264702 7.9993198 0.87321517 -0.63077618 23.75552 -3.2264702 0 1027200 -3.2266251 -3.2266251 -0.51306902 0.55186508 0.38431006 -2.4753822 -3.2266251 0 1027300 -3.2266947 -3.2266947 0.078975332 -0.41510874 0.50196647 0.15006826 -3.2266947 0 1027400 -3.2266982 -3.2266982 0.14917388 0.40611957 0.40475437 -0.36335229 -3.2266982 0 1027500 -3.2266996 -3.2266996 -0.013861885 -0.0023271208 -0.19591425 0.15665571 -3.2266996 0 1027600 -3.2267001 -3.2267001 0.018057191 0.023729564 -0.023511592 0.0539536 -3.2267001 0 1027700 -3.2267001 -3.2267001 0.00025290497 -0.00040655378 2.8777221e-05 0.0011364915 -3.2267001 0 1027800 -3.2267001 -3.2267001 1.8529388e-05 2.9069822e-06 2.3904815e-05 2.8776369e-05 -3.2267001 0 1027808 -3.2267001 -3.2267001 -5.7236382e-07 1.0753524e-06 -4.8797379e-06 2.0872941e-06 -3.2267001 0 Loop time of 6.9281 on 1 procs for 614 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 = -3.22647017563 -3.22670011092 -3.22670011092 Force two-norm initial, final = 0.0355031 8.81858e-09 Force max component initial, final = 0.034221 7.03246e-09 Final line search alpha, max atom move = 0.5 3.51623e-09 Iterations, force evaluations = 614 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1917 | 6.1917 | 6.1917 | 0.0 | 89.37 Neigh | 0.023472 | 0.023472 | 0.023472 | 0.0 | 0.34 Comm | 0.20578 | 0.20578 | 0.20578 | 0.0 | 2.97 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.017857 | 0.017857 | 0.017857 | 0.0 | 0.26 Other | | 0.489 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027808 -3.2237975 -3.2237975 8.9773889 -0.10413851 0.015843673 27.020462 -3.2237975 0 1027900 -3.2240875 -3.2240875 0.12612343 0.30570561 0.49519532 -0.42253063 -3.2240875 0 1028000 -3.2240878 -3.2240878 0.00385978 0.0051885537 -0.012849948 0.019240735 -3.2240878 0 1028100 -3.2240878 -3.2240878 -0.021142763 -0.021808142 -0.025114665 -0.016505482 -3.2240878 0 1028200 -3.2240878 -3.2240878 -0.00031478138 0.00026401302 -0.00040609033 -0.00080226684 -3.2240878 0 1028264 -3.2240878 -3.2240878 -0.00027082617 -0.00020209946 -0.00028978355 -0.00032059548 -3.2240878 0 Loop time of 5.08389 on 1 procs for 456 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22379753768 -3.22408778865 -3.22408778865 Force two-norm initial, final = 0.0403249 6.90749e-07 Force max component initial, final = 0.0389415 4.62004e-07 Final line search alpha, max atom move = 1 4.62004e-07 Iterations, force evaluations = 456 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5815 | 4.5815 | 4.5815 | 0.0 | 90.12 Neigh | 0.036483 | 0.036483 | 0.036483 | 0.0 | 0.72 Comm | 0.15913 | 0.15913 | 0.15913 | 0.0 | 3.13 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.02 Other | | 0.3056 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1028264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028264 -3.2212185 -3.2212185 9.0734353 -0.79576352 0.41165418 27.604415 -3.2212185 0 1028300 -3.2215023 -3.2215023 3.4365733 3.4680701 4.3718858 2.4697639 -3.2215023 0 1028400 -3.2215165 -3.2215165 -0.57491061 -0.21414077 -0.64719648 -0.86339458 -3.2215165 0 1028500 -3.2215175 -3.2215175 0.11012011 0.12729261 0.15898307 0.044084633 -3.2215175 0 1028600 -3.2215176 -3.2215176 -0.025175413 -0.089987052 0.0098537228 0.0046070913 -3.2215176 0 1028700 -3.2215177 -3.2215177 -0.0077429232 -0.0021164075 -0.017719791 -0.0033925709 -3.2215177 0 1028800 -3.2215177 -3.2215177 -0.00018636823 0.00046811177 0.00012361447 -0.0011508309 -3.2215177 0 1028900 -3.2215177 -3.2215177 0.00053729166 6.6339755e-05 0.00077422461 0.00077131063 -3.2215177 0 1028968 -3.2215177 -3.2215177 -6.4379368e-06 -1.7305606e-05 -2.4830446e-05 2.2822242e-05 -3.2215177 0 Loop time of 7.80684 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 = -3.22121854529 -3.22151768435 -3.22151768435 Force two-norm initial, final = 0.0411958 6.95017e-08 Force max component initial, final = 0.0398037 3.58211e-08 Final line search alpha, max atom move = 0.5 1.79106e-08 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0672 | 7.0672 | 7.0672 | 0.0 | 90.53 Neigh | 0.0046012 | 0.0046012 | 0.0046012 | 0.0 | 0.06 Comm | 0.13372 | 0.13372 | 0.13372 | 0.0 | 1.71 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.017964 | 0.017964 | 0.017964 | 0.0 | 0.23 Other | | 0.5831 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 1028968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028968 -3.218882 -3.218882 8.5484076 -1.194098 0.60198078 26.23734 -3.218882 0 1029000 -3.2191302 -3.2191302 -0.069048417 1.1898406 -0.87201886 -0.52496699 -3.2191302 0 1029100 -3.2191516 -3.2191516 -0.016917407 0.23713889 0.0045910463 -0.29248216 -3.2191516 0 1029200 -3.2191518 -3.2191518 0.0026172052 0.025280389 -0.027249791 0.0098210178 -3.2191518 0 1029300 -3.2191519 -3.2191519 0.0098212089 0.00079165955 0.010838554 0.017833413 -3.2191519 0 1029400 -3.2191519 -3.2191519 0.00016117488 -0.001148711 -0.0004808846 0.0021131202 -3.2191519 0 1029500 -3.2191519 -3.2191519 -0.00010250284 -0.00018894589 -0.00025000419 0.00013144155 -3.2191519 0 1029600 -3.2191519 -3.2191519 -0.00015938345 -0.00019115024 -0.00013066653 -0.00015633359 -3.2191519 0 1029700 -3.2191519 -3.2191519 1.2182744e-06 -6.0423788e-06 2.7685134e-05 -1.7987932e-05 -3.2191519 0 1029800 -3.2191519 -3.2191519 2.6932033e-06 2.0616909e-05 -8.8055129e-06 -3.7317861e-06 -3.2191519 0 1029879 -3.2191519 -3.2191519 -9.83647e-07 -4.4270901e-06 8.8820544e-07 5.8794371e-07 -3.2191519 0 Loop time of 10.3316 on 1 procs for 911 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21888199225 -3.21915185287 -3.21915185287 Force two-norm initial, final = 0.0391664 9.01299e-09 Force max component initial, final = 0.0378532 6.39114e-09 Final line search alpha, max atom move = 1 6.39114e-09 Iterations, force evaluations = 911 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2628 | 9.2628 | 9.2628 | 0.0 | 89.66 Neigh | 0.019417 | 0.019417 | 0.019417 | 0.0 | 0.19 Comm | 0.1627 | 0.1627 | 0.1627 | 0.0 | 1.57 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.018748 | 0.018748 | 0.018748 | 0.0 | 0.18 Other | | 0.8676 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029879 -3.2198883 -3.2198883 -2.4762094 -0.5418262 0.68991813 -7.57672 -3.2198883 0 1029900 -3.2199126 -3.2199126 0.95576481 2.496501 -0.25775666 0.6285501 -3.2199126 0 1030000 -3.2199147 -3.2199147 0.0082415583 0.018277232 0.012518355 -0.0060709118 -3.2199147 0 1030100 -3.2199147 -3.2199147 0.00090819854 0.00074969196 0.0018647584 0.00011014531 -3.2199147 0 1030200 -3.2199147 -3.2199147 0.00052532534 -0.00018664407 0.00049912627 0.0012634938 -3.2199147 0 1030233 -3.2199147 -3.2199147 2.2382007e-06 2.0244274e-08 -3.647871e-05 4.3173068e-05 -3.2199147 0 Loop time of 4.04403 on 1 procs for 354 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 = -3.21988826319 -3.21991467371 -3.21991467371 Force two-norm initial, final = 0.0113632 9.14573e-08 Force max component initial, final = 0.0109371 6.23211e-08 Final line search alpha, max atom move = 0.5 3.11606e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6271 | 3.6271 | 3.6271 | 0.0 | 89.69 Neigh | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 0.04 Comm | 0.05199 | 0.05199 | 0.05199 | 0.0 | 1.29 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.02 Other | | 0.3623 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030233 -3.2176183 -3.2176183 7.592035 -1.469822 0.84080658 23.405121 -3.2176183 0 1030300 -3.2178311 -3.2178311 -0.25867986 -0.10564709 -0.32714135 -0.34325115 -3.2178311 0 1030400 -3.2178335 -3.2178335 0.06510581 0.090413441 -0.025103183 0.13000717 -3.2178335 0 1030500 -3.2178343 -3.2178343 0.16685865 0.13131905 0.14771308 0.2215438 -3.2178343 0 1030600 -3.2178346 -3.2178346 -0.042107826 -0.044941644 -0.038970122 -0.042411712 -3.2178346 0 1030700 -3.2178346 -3.2178346 0.0010460993 0.0048356701 0.0030140051 -0.0047113774 -3.2178346 0 1030800 -3.2178346 -3.2178346 -0.00077560246 -0.00032097451 -0.0011650842 -0.00084074869 -3.2178346 0 1030900 -3.2178346 -3.2178346 5.6010036e-07 -8.8740212e-07 1.1158711e-06 1.4518321e-06 -3.2178346 0 1030912 -3.2178346 -3.2178346 -2.0907404e-06 -4.2661429e-06 6.9344584e-07 -2.6995242e-06 -3.2178346 0 Loop time of 7.7002 on 1 procs for 679 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 = -3.21761834452 -3.2178345891 -3.2178345891 Force two-norm initial, final = 0.0349709 7.51137e-09 Force max component initial, final = 0.0337794 6.16064e-09 Final line search alpha, max atom move = 1 6.16064e-09 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8453 | 6.8453 | 6.8453 | 0.0 | 88.90 Neigh | 0.02323 | 0.02323 | 0.02323 | 0.0 | 0.30 Comm | 0.29355 | 0.29355 | 0.29355 | 0.0 | 3.81 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0017827 | 0.0017827 | 0.0017827 | 0.0 | 0.02 Other | | 0.536 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 1030912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030912 -3.2158908 -3.2158908 6.5766376 -1.4438329 0.77153521 20.402211 -3.2158908 0 1031000 -3.2160544 -3.2160544 -0.51934717 0.12110243 -0.44077102 -1.2383729 -3.2160544 0 1031100 -3.2160569 -3.2160569 0.1959973 0.038289377 0.19802253 0.35167999 -3.2160569 0 1031200 -3.216057 -3.216057 -0.071068237 -0.097514773 -0.055713835 -0.059976104 -3.216057 0 1031300 -3.2160571 -3.2160571 -0.010322511 -0.020415914 -0.0036928019 -0.0068588157 -3.2160571 0 1031400 -3.2160571 -3.2160571 -0.0082597221 -0.003324963 -0.0085349984 -0.012919205 -3.2160571 0 1031500 -3.2160571 -3.2160571 -1.2081628e-05 -2.7030964e-05 -3.2804283e-05 2.3590364e-05 -3.2160571 0 1031600 -3.2160571 -3.2160571 1.765032e-06 -4.595538e-05 6.0659996e-05 -9.4095206e-06 -3.2160571 0 1031616 -3.2160571 -3.2160571 6.4150407e-07 2.4507383e-06 -7.8384266e-07 2.5761655e-07 -3.2160571 0 Loop time of 7.91184 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 = -3.21589082452 -3.21605706573 -3.21605706573 Force two-norm initial, final = 0.0304941 1.0396e-08 Force max component initial, final = 0.0294602 3.54058e-09 Final line search alpha, max atom move = 0.5 1.77029e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0408 | 7.0408 | 7.0408 | 0.0 | 88.99 Neigh | 0.055101 | 0.055101 | 0.055101 | 0.0 | 0.70 Comm | 0.24046 | 0.24046 | 0.24046 | 0.0 | 3.04 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.051116 | 0.051116 | 0.051116 | 0.0 | 0.65 Other | | 0.5241 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1031616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031616 -3.2144731 -3.2144731 5.4984511 -1.2836237 0.6663303 17.112647 -3.2144731 0 1031700 -3.2145914 -3.2145914 -0.039395271 0.50995496 -0.62432899 -0.0038117917 -3.2145914 0 1031800 -3.2145916 -3.2145916 0.007931963 -0.0063068664 0.0029026781 0.027200077 -3.2145916 0 1031900 -3.2145916 -3.2145916 -8.7584079e-05 -0.0010884719 0.00081126487 1.4454794e-05 -3.2145916 0 1031971 -3.2145916 -3.2145916 -2.1789146e-07 2.4594213e-07 -4.4890647e-07 -4.5071005e-07 -3.2145916 0 Loop time of 4.02041 on 1 procs for 355 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21447314695 -3.2145916102 -3.2145916102 Force two-norm initial, final = 0.0255788 3.88967e-08 Force max component initial, final = 0.0247213 8.76514e-09 Final line search alpha, max atom move = 0.5 4.38257e-09 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6606 | 3.6606 | 3.6606 | 0.0 | 91.05 Neigh | 0.0047538 | 0.0047538 | 0.0047538 | 0.0 | 0.12 Comm | 0.068398 | 0.068398 | 0.068398 | 0.0 | 1.70 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.02 Other | | 0.2857 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031971 -3.2133532 -3.2133532 4.3948217 -1.0773152 0.54063014 13.72115 -3.2133532 0 1032000 -3.2134227 -3.2134227 0.14286506 -0.26853702 0.51307217 0.18406004 -3.2134227 0 1032100 -3.2134294 -3.2134294 0.14886648 0.49211839 0.10342654 -0.1489455 -3.2134294 0 1032200 -3.2134303 -3.2134303 0.16746124 0.11715384 0.28596036 0.099269529 -3.2134303 0 1032300 -3.2134305 -3.2134305 0.025459539 0.0031189501 0.0042128138 0.069046853 -3.2134305 0 1032400 -3.2134306 -3.2134306 0.022999349 0.010588168 0.033755838 0.024654041 -3.2134306 0 1032500 -3.2134306 -3.2134306 -0.001187138 -0.0019724168 -0.00073986739 -0.00084912988 -3.2134306 0 1032600 -3.2134306 -3.2134306 3.083957e-05 2.7692518e-05 5.0454682e-05 1.4371512e-05 -3.2134306 0 1032676 -3.2134306 -3.2134306 1.7942588e-07 2.9861118e-07 -3.7349845e-06 3.9746509e-06 -3.2134306 0 Loop time of 8.00889 on 1 procs for 705 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21335320184 -3.21343055471 -3.21343055471 Force two-norm initial, final = 0.0205107 8.81362e-09 Force max component initial, final = 0.0198297 5.74418e-09 Final line search alpha, max atom move = 0.5 2.87209e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.184 | 7.184 | 7.184 | 0.0 | 89.70 Neigh | 0.054409 | 0.054409 | 0.054409 | 0.0 | 0.68 Comm | 0.12019 | 0.12019 | 0.12019 | 0.0 | 1.50 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0017152 | 0.0017152 | 0.0017152 | 0.0 | 0.02 Other | | 0.6483 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032676 -3.2125145 -3.2125145 3.3162362 -0.82438373 0.41033618 10.362756 -3.2125145 0 1032700 -3.2125548 -3.2125548 -1.5772151 -2.0173076 -1.4004573 -1.3138803 -3.2125548 0 1032800 -3.2125593 -3.2125593 0.05780086 0.09154141 0.068828078 0.013033092 -3.2125593 0 1032900 -3.2125594 -3.2125594 0.0091892064 0.0014557769 -0.0054625104 0.031574353 -3.2125594 0 1033000 -3.2125594 -3.2125594 -0.018499686 -0.027429455 -0.021533144 -0.0065364581 -3.2125594 0 1033100 -3.2125594 -3.2125594 0.0025417051 0.0039665524 -0.00044772865 0.0041062916 -3.2125594 0 1033200 -3.2125594 -3.2125594 -0.00031306298 -4.5221075e-05 -1.3874131e-05 -0.00088009373 -3.2125594 0 1033300 -3.2125594 -3.2125594 -1.8745655e-06 -2.5428517e-05 1.0385093e-05 9.4197274e-06 -3.2125594 0 1033400 -3.2125594 -3.2125594 -1.5191719e-05 -2.4198146e-05 -1.7422031e-05 -3.9549805e-06 -3.2125594 0 1033456 -3.2125594 -3.2125594 -1.4937444e-05 -1.4045351e-05 -3.2432524e-05 1.6655427e-06 -3.2125594 0 Loop time of 8.7697 on 1 procs for 780 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 = -3.21251454077 -3.21255943602 -3.21255943602 Force two-norm initial, final = 0.0154898 5.25148e-08 Force max component initial, final = 0.014981 4.68971e-08 Final line search alpha, max atom move = 1 4.68971e-08 Iterations, force evaluations = 780 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9448 | 7.9448 | 7.9448 | 0.0 | 90.59 Neigh | 0.019445 | 0.019445 | 0.019445 | 0.0 | 0.22 Comm | 0.20137 | 0.20137 | 0.20137 | 0.0 | 2.30 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0018721 | 0.0018721 | 0.0018721 | 0.0 | 0.02 Other | | 0.6019 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033456 -3.2119421 -3.2119421 2.2646742 -0.57688863 0.27419323 7.0967181 -3.2119421 0 1033500 -3.2119623 -3.2119623 -0.12282006 -0.13789245 -0.038113917 -0.1924538 -3.2119623 0 1033600 -3.2119636 -3.2119636 0.009453692 -0.02126215 0.0095903815 0.040032844 -3.2119636 0 1033700 -3.2119636 -3.2119636 0.010530637 0.017893875 -0.00801078 0.021708817 -3.2119636 0 1033800 -3.2119636 -3.2119636 -9.5937733e-05 0.00012167569 5.0703179e-05 -0.00046019206 -3.2119636 0 1033837 -3.2119636 -3.2119636 -1.0723094e-05 -4.4833376e-06 -3.8918428e-06 -2.3794102e-05 -3.2119636 0 Loop time of 4.27972 on 1 procs for 381 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 = -3.21194214156 -3.21196358177 -3.21196358177 Force two-norm initial, final = 0.0106079 4.17586e-08 Force max component initial, final = 0.010262 3.44071e-08 Final line search alpha, max atom move = 0.5 1.72035e-08 Iterations, force evaluations = 381 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8013 | 3.8013 | 3.8013 | 0.0 | 88.82 Neigh | 0.0031631 | 0.0031631 | 0.0031631 | 0.0 | 0.07 Comm | 0.13526 | 0.13526 | 0.13526 | 0.0 | 3.16 Output | 0.016421 | 0.016421 | 0.016421 | 0.0 | 0.38 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.02 Other | | 0.3227 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033837 -3.2116245 -3.2116245 1.266347 -0.31809648 0.15650864 3.9606287 -3.2116245 0 1033900 -3.2116311 -3.2116311 0.15486717 -0.1573538 0.16972597 0.45222935 -3.2116311 0 1034000 -3.2116312 -3.2116312 -0.0023564941 -0.0080521443 -0.0049714756 0.0059541376 -3.2116312 0 1034100 -3.2116312 -3.2116312 -0.0014487603 -0.00095829807 -0.0023998898 -0.00098809302 -3.2116312 0 1034200 -3.2116312 -3.2116312 -0.00013672195 -0.00013666555 -0.00011685753 -0.00015664278 -3.2116312 0 1034202 -3.2116312 -3.2116312 2.2798267e-06 2.3584888e-06 1.560073e-06 2.9209184e-06 -3.2116312 0 Loop time of 4.07547 on 1 procs for 365 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 = -3.21162445801 -3.21163122269 -3.21163122269 Force two-norm initial, final = 0.00591857 4.77846e-08 Force max component initial, final = 0.00572817 1.13013e-08 Final line search alpha, max atom move = 0.5 5.65063e-09 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6695 | 3.6695 | 3.6695 | 0.0 | 90.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088572 | 0.088572 | 0.088572 | 0.0 | 2.17 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.02 Other | | 0.3163 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034202 -3.2115549 -3.2115549 0.28938092 -0.063899305 0.038204465 0.89383761 -3.2115549 0 1034300 -3.2115552 -3.2115552 -0.0052414341 0.040434474 -0.027001618 -0.029157158 -3.2115552 0 1034400 -3.2115552 -3.2115552 -0.0048641272 0.0060077445 -0.0022268886 -0.018373237 -3.2115552 0 1034500 -3.2115552 -3.2115552 -0.0026754431 -0.0037966286 3.1455653e-05 -0.0042611564 -3.2115552 0 1034600 -3.2115552 -3.2115552 -0.00093211662 -0.0013564639 -0.0011794949 -0.00026039106 -3.2115552 0 1034700 -3.2115552 -3.2115552 0.0003196727 -0.0001574691 0.0012628274 -0.0001463402 -3.2115552 0 1034800 -3.2115552 -3.2115552 9.417438e-05 -0.00030564267 0.00018880752 0.00039935828 -3.2115552 0 1034900 -3.2115552 -3.2115552 -0.00084797076 -0.0002628301 -0.0009376622 -0.00134342 -3.2115552 0 1034913 -3.2115552 -3.2115552 4.1695702e-07 -6.3356005e-05 9.1205782e-05 -2.6598907e-05 -3.2115552 0 Loop time of 8.03383 on 1 procs for 711 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21155485546 -3.2115552087 -3.2115552087 Force two-norm initial, final = 0.00133538 3.73597e-07 Force max component initial, final = 0.00129287 1.31925e-07 Final line search alpha, max atom move = 0.5 6.59625e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2237 | 7.2237 | 7.2237 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21148 | 0.21148 | 0.21148 | 0.0 | 2.63 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0017962 | 0.0017962 | 0.0017962 | 0.0 | 0.02 Other | | 0.5966 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034913 -3.211732 -3.211732 -0.67126506 0.15856425 -0.088437216 -2.0839222 -3.211732 0 1035000 -3.211734 -3.211734 0.00032055355 0.0011239639 0.001838339 -0.0020006423 -3.211734 0 1035100 -3.211734 -3.211734 -0.00038524338 -0.0038426799 -0.0017214049 0.0044083546 -3.211734 0 1035200 -3.211734 -3.211734 1.0506903e-05 -5.1232215e-05 -1.2297296e-05 9.5050222e-05 -3.211734 0 1035273 -3.211734 -3.211734 2.043062e-07 1.5385032e-05 -2.2153093e-05 7.3809789e-06 -3.211734 0 Loop time of 4.02243 on 1 procs for 360 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 = -3.21173201441 -3.21173395555 -3.21173395555 Force two-norm initial, final = 0.00311322 5.15893e-08 Force max component initial, final = 0.0030143 3.20419e-08 Final line search alpha, max atom move = 0.5 1.60209e-08 Iterations, force evaluations = 360 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.665 | 3.665 | 3.665 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035912 | 0.035912 | 0.035912 | 0.0 | 0.89 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.02 Other | | 0.3205 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035273 -3.2121601 -3.2121601 -1.5850053 0.40512317 -0.18845434 -4.9716847 -3.2121601 0 1035300 -3.2121701 -3.2121701 0.18954569 0.34498979 -0.010033711 0.23368099 -3.2121701 0 1035400 -3.2121714 -3.2121714 -0.01091606 0.052993738 -0.073749574 -0.011992346 -3.2121714 0 1035500 -3.2121714 -3.2121714 0.016490193 0.014040011 -0.001872179 0.037302747 -3.2121714 0 1035600 -3.2121714 -3.2121714 0.0009237499 0.00050803332 -0.0007109874 0.0029742038 -3.2121714 0 1035638 -3.2121714 -3.2121714 1.3545035e-05 2.1317825e-06 1.9143902e-05 1.9359421e-05 -3.2121714 0 Loop time of 4.16502 on 1 procs for 365 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 = -3.21216012541 -3.21217140997 -3.21217140997 Force two-norm initial, final = 0.00743098 2.84307e-07 Force max component initial, final = 0.00719093 6.04262e-08 Final line search alpha, max atom move = 0.5 3.02131e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7851 | 3.7851 | 3.7851 | 0.0 | 90.88 Neigh | 0.017895 | 0.017895 | 0.017895 | 0.0 | 0.43 Comm | 0.086257 | 0.086257 | 0.086257 | 0.0 | 2.07 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.02 Other | | 0.2747 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035638 -3.2128481 -3.2128481 -2.5174021 0.60137983 -0.3136273 -7.8399587 -3.2128481 0 1035700 -3.2128753 -3.2128753 -0.20473868 -0.36016774 -0.21448073 -0.039567584 -3.2128753 0 1035800 -3.2128765 -3.2128765 -0.10768234 -0.14879426 -0.10014846 -0.074104311 -3.2128765 0 1035900 -3.2128766 -3.2128766 -0.0073135249 -0.031262925 -0.019278511 0.028600861 -3.2128766 0 1036000 -3.2128766 -3.2128766 0.0073043411 0.018505456 -0.010084012 0.013491579 -3.2128766 0 1036100 -3.2128766 -3.2128766 0.0063075713 0.0010135102 0.0069259714 0.010983232 -3.2128766 0 1036200 -3.2128766 -3.2128766 0.00060280559 0.0021258983 0.00047619768 -0.00079367925 -3.2128766 0 1036300 -3.2128766 -3.2128766 0.00021382809 0.00019257921 0.00034461304 0.00010429201 -3.2128766 0 1036316 -3.2128766 -3.2128766 2.5458553e-05 8.856773e-06 1.5516536e-06 6.5967232e-05 -3.2128766 0 Loop time of 7.71569 on 1 procs for 678 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 = -3.21284811161 -3.21287658545 -3.21287658545 Force two-norm initial, final = 0.0117147 1.70947e-07 Force max component initial, final = 0.0113381 9.54002e-08 Final line search alpha, max atom move = 1 9.54002e-08 Iterations, force evaluations = 678 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9204 | 6.9204 | 6.9204 | 0.0 | 89.69 Neigh | 0.017908 | 0.017908 | 0.017908 | 0.0 | 0.23 Comm | 0.20824 | 0.20824 | 0.20824 | 0.0 | 2.70 Output | 0.016642 | 0.016642 | 0.016642 | 0.0 | 0.22 Modify | 0.0017364 | 0.0017364 | 0.0017364 | 0.0 | 0.02 Other | | 0.5507 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036316 -3.2138094 -3.2138094 -3.433783 0.78797935 -0.42530553 -10.664023 -3.2138094 0 1036400 -3.2138607 -3.2138607 0.0052783443 0.34290682 -0.050833548 -0.27623824 -3.2138607 0 1036500 -3.2138627 -3.2138627 -0.085471705 0.076791031 -0.074866906 -0.25833924 -3.2138627 0 1036600 -3.2138628 -3.2138628 0.026875344 0.047271903 0.029958926 0.0033952027 -3.2138628 0 1036700 -3.2138629 -3.2138629 0.0034058778 0.00090483747 0.0016954162 0.0076173797 -3.2138629 0 1036800 -3.2138629 -3.2138629 0.0089544457 0.012695811 0.0012857953 0.012881731 -3.2138629 0 1036900 -3.2138629 -3.2138629 0.0014626556 0.0022607091 0.0016698553 0.00045740231 -3.2138629 0 1037000 -3.2138629 -3.2138629 0.00029116845 0.00043476368 0.00041829015 2.0451523e-05 -3.2138629 0 1037030 -3.2138629 -3.2138629 -8.3041248e-05 -9.0286399e-05 -9.1145996e-05 -6.7691351e-05 -3.2138629 0 Loop time of 8.14457 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 = energy tolerance Energy initial, next-to-last, final = -3.21380940342 -3.21386287821 -3.21386287821 Force two-norm initial, final = 0.0159321 2.75632e-07 Force max component initial, final = 0.015419 1.31753e-07 Final line search alpha, max atom move = 1 1.31753e-07 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4525 | 7.4525 | 7.4525 | 0.0 | 91.50 Neigh | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 0.02 Comm | 0.15277 | 0.15277 | 0.15277 | 0.0 | 1.88 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0017898 | 0.0017898 | 0.0017898 | 0.0 | 0.02 Other | | 0.5356 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037030 -3.2150591 -3.2150591 -4.3321133 0.95095255 -0.52989474 -13.417398 -3.2150591 0 1037100 -3.2151432 -3.2151432 0.16233518 -0.17638975 1.2473247 -0.58392943 -3.2151432 0 1037200 -3.215145 -3.215145 0.00079439459 0.025233391 0.0073281778 -0.030178385 -3.215145 0 1037300 -3.215145 -3.215145 -0.0032734365 0.02846279 -0.03174367 -0.0065394289 -3.215145 0 1037400 -3.215145 -3.215145 -0.00033935503 -0.0023610691 -0.012888717 0.014231721 -3.215145 0 1037500 -3.215145 -3.215145 0.00041098595 0.00068755555 0.00045550451 8.9897784e-05 -3.215145 0 1037563 -3.215145 -3.215145 8.0540269e-06 -1.1006617e-06 -3.891528e-05 6.4178022e-05 -3.215145 0 Loop time of 6.10278 on 1 procs for 533 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21505906993 -3.21514502802 -3.21514502802 Force two-norm initial, final = 0.0200442 1.23582e-07 Force max component initial, final = 0.0193946 9.27674e-08 Final line search alpha, max atom move = 1 9.27674e-08 Iterations, force evaluations = 533 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4324 | 5.4324 | 5.4324 | 0.0 | 89.01 Neigh | 0.0015962 | 0.0015962 | 0.0015962 | 0.0 | 0.03 Comm | 0.18435 | 0.18435 | 0.18435 | 0.0 | 3.02 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.0013478 | 0.0013478 | 0.0013478 | 0.0 | 0.02 Other | | 0.4829 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037563 -3.2166108 -3.2166108 -5.2049252 1.0764263 -0.62226539 -16.068936 -3.2166108 0 1037600 -3.2167257 -3.2167257 -0.33590488 -0.60029765 -0.65590015 0.24848318 -3.2167257 0 1037700 -3.2167328 -3.2167328 -0.43676607 -0.6166048 -0.97750681 0.2838134 -3.2167328 0 1037800 -3.2167347 -3.2167347 -0.12022053 -0.3520469 -0.078167087 0.069552393 -3.2167347 0 1037900 -3.2167354 -3.2167354 -0.071081462 -0.042030602 -0.18874033 0.017526545 -3.2167354 0 1038000 -3.2167357 -3.2167357 -0.057944568 -0.044943869 -0.028090135 -0.1007997 -3.2167357 0 1038100 -3.2167357 -3.2167357 0.012844861 0.012029035 -0.0009040768 0.027409623 -3.2167357 0 1038200 -3.2167357 -3.2167357 0.002733718 0.0101903 0.0040810242 -0.0060701699 -3.2167357 0 1038300 -3.2167357 -3.2167357 -0.0033502601 -0.0027452963 0.001125367 -0.008430851 -3.2167357 0 1038400 -3.2167357 -3.2167357 -5.0396019e-05 -1.9006315e-05 0.00010956249 -0.00024174424 -3.2167357 0 1038500 -3.2167357 -3.2167357 1.0734816e-05 1.7874139e-05 1.9052068e-05 -4.7217586e-06 -3.2167357 0 1038600 -3.2167357 -3.2167357 7.3460713e-06 9.9974525e-06 9.0585296e-06 2.9822317e-06 -3.2167357 0 1038700 -3.2167357 -3.2167357 -8.8797348e-07 -1.0163364e-06 -1.2316691e-06 -4.1591498e-07 -3.2167357 0 1038741 -3.2167357 -3.2167357 1.5784941e-07 4.1175296e-07 1.4616839e-07 -8.4373108e-08 -3.2167357 0 Loop time of 13.2953 on 1 procs for 1178 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 = -3.21661076953 -3.2167357493 -3.2167357493 Force two-norm initial, final = 0.0240024 9.41014e-10 Force max component initial, final = 0.0232192 5.947e-10 Final line search alpha, max atom move = 1 5.947e-10 Iterations, force evaluations = 1178 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.944 | 11.944 | 11.944 | 0.0 | 89.84 Neigh | 0.0031662 | 0.0031662 | 0.0031662 | 0.0 | 0.02 Comm | 0.29253 | 0.29253 | 0.29253 | 0.0 | 2.20 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.0029132 | 0.0029132 | 0.0029132 | 0.0 | 0.02 Other | | 1.052 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1038741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038741 -3.2184694 -3.2184694 -6.0281828 1.1298301 -0.69868397 -18.515694 -3.2184694 0 1038800 -3.2186233 -3.2186233 0.23045646 0.28252059 -0.68983698 1.0986858 -3.2186233 0 1038900 -3.2186353 -3.2186353 0.18185534 0.74975485 -0.38103056 0.17684172 -3.2186353 0 1039000 -3.218637 -3.218637 0.02904443 0.10382889 -0.03915891 0.022463311 -3.218637 0 1039100 -3.2186373 -3.2186373 0.034374683 0.036761653 0.022766204 0.043596193 -3.2186373 0 1039200 -3.2186373 -3.2186373 -0.0058981689 -0.027910717 0.013034357 -0.0028181466 -3.2186373 0 1039300 -3.2186373 -3.2186373 0.0025271852 -0.0031604673 0.00078844647 0.0099535763 -3.2186373 0 1039400 -3.2186373 -3.2186373 0.0018081407 0.0030361772 0.0010314142 0.0013568307 -3.2186373 0 1039500 -3.2186373 -3.2186373 0.001643483 0.0023363963 0.0018839017 0.00071015087 -3.2186373 0 1039600 -3.2186373 -3.2186373 -0.00048487388 -0.00061347416 -0.0003322796 -0.00050886789 -3.2186373 0 1039700 -3.2186373 -3.2186373 3.3195513e-06 6.5940708e-06 -2.680671e-07 3.6326502e-06 -3.2186373 0 1039800 -3.2186373 -3.2186373 -9.6111142e-08 -1.0841349e-07 -6.4970235e-08 -1.149497e-07 -3.2186373 0 1039802 -3.2186373 -3.2186373 9.6341999e-08 -4.8343178e-08 1.9517612e-07 1.4219306e-07 -3.2186373 0 Loop time of 12.0039 on 1 procs for 1061 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 = -3.21846942191 -3.2186373493 -3.2186373493 Force two-norm initial, final = 0.0276516 4.19215e-10 Force max component initial, final = 0.0267435 2.81789e-10 Final line search alpha, max atom move = 0.5 1.40894e-10 Iterations, force evaluations = 1061 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.917 | 10.917 | 10.917 | 0.0 | 90.94 Neigh | 0.021079 | 0.021079 | 0.021079 | 0.0 | 0.18 Comm | 0.20863 | 0.20863 | 0.20863 | 0.0 | 1.74 Output | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.00 Modify | 0.035061 | 0.035061 | 0.035061 | 0.0 | 0.29 Other | | 0.8217 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1039802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039802 -3.2206195 -3.2206195 -6.7200518 1.0920273 -0.71125214 -20.540931 -3.2206195 0 1039900 -3.2208193 -3.2208193 0.98764016 2.4987655 0.73300485 -0.26884988 -3.2208193 0 1040000 -3.2208278 -3.2208278 0.17420193 0.47709324 0.10034958 -0.054837046 -3.2208278 0 1040100 -3.2208284 -3.2208284 0.030371997 0.14211111 0.014093459 -0.065088577 -3.2208284 0 1040200 -3.2208285 -3.2208285 -0.0024000548 0.035924725 -0.059041535 0.015916646 -3.2208285 0 1040300 -3.2208285 -3.2208285 -0.0016263246 -0.023788782 0.021335625 -0.002425817 -3.2208285 0 1040400 -3.2208285 -3.2208285 -0.00068743916 -0.0015682583 0.00018121385 -0.00067527306 -3.2208285 0 1040500 -3.2208285 -3.2208285 -0.0015036217 -0.0027490978 -0.00049832082 -0.0012634466 -3.2208285 0 1040600 -3.2208285 -3.2208285 -3.1239872e-05 -0.00110112 0.00033160759 0.00067579281 -3.2208285 0 1040602 -3.2208285 -3.2208285 -2.8776786e-06 0.00021622255 -2.8702574e-05 -0.00019615301 -3.2208285 0 Loop time of 8.77623 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22061949765 -3.22082848685 -3.22082848685 Force two-norm initial, final = 0.0306689 4.57754e-07 Force max component initial, final = 0.0296547 3.11972e-07 Final line search alpha, max atom move = 1 3.11972e-07 Iterations, force evaluations = 800 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0142 | 8.0142 | 8.0142 | 0.0 | 91.32 Neigh | 0.021088 | 0.021088 | 0.021088 | 0.0 | 0.24 Comm | 0.19289 | 0.19289 | 0.19289 | 0.0 | 2.20 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.018191 | 0.018191 | 0.018191 | 0.0 | 0.21 Other | | 0.5296 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 1040602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040602 -3.2230054 -3.2230054 -7.1948758 0.91394391 -0.64849186 -21.85008 -3.2230054 0 1040700 -3.2232397 -3.2232397 -0.64430791 -1.7620115 -1.4316946 1.2607824 -3.2232397 0 1040800 -3.2232436 -3.2232436 0.13244751 0.063547494 0.043566015 0.29022902 -3.2232436 0 1040900 -3.2232437 -3.2232437 0.02064387 0.041330392 0.026437752 -0.005836534 -3.2232437 0 1041000 -3.2232437 -3.2232437 0.010102524 -0.0087759117 0.0011327289 0.037950756 -3.2232437 0 1041100 -3.2232437 -3.2232437 0.010387826 0.0088718503 0.010787873 0.011503754 -3.2232437 0 1041200 -3.2232437 -3.2232437 -4.6184597e-05 -9.1887874e-05 0.00013116253 -0.00017782844 -3.2232437 0 1041300 -3.2232437 -3.2232437 -2.3783924e-05 -1.8319336e-05 -4.8557985e-05 -4.474451e-06 -3.2232437 0 1041308 -3.2232437 -3.2232437 -2.3181179e-08 -2.2365128e-08 8.4801464e-09 -5.5658556e-08 -3.2232437 0 Loop time of 7.75445 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22300542626 -3.22324372978 -3.22324372978 Force two-norm initial, final = 0.0326135 1.52841e-08 Force max component initial, final = 0.0315285 3.1348e-09 Final line search alpha, max atom move = 0.5 1.5674e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9035 | 6.9035 | 6.9035 | 0.0 | 89.03 Neigh | 0.020227 | 0.020227 | 0.020227 | 0.0 | 0.26 Comm | 0.23678 | 0.23678 | 0.23678 | 0.0 | 3.05 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0017221 | 0.0017221 | 0.0017221 | 0.0 | 0.02 Other | | 0.5919 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1041308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041308 -3.2255054 -3.2255054 -7.2802533 0.54828985 -0.44892924 -21.940121 -3.2255054 0 1041400 -3.2257456 -3.2257456 0.13398841 0.18125387 0.32562476 -0.10491341 -3.2257456 0 1041500 -3.2257468 -3.2257468 0.049389152 0.074428868 0.10204305 -0.028304464 -3.2257468 0 1041600 -3.2257468 -3.2257468 -5.4376573e-05 -0.0013660193 0.0042983316 -0.003095442 -3.2257468 0 1041700 -3.2257468 -3.2257468 -0.00022101397 -0.00063372726 0.00036351971 -0.00039283438 -3.2257468 0 1041800 -3.2257468 -3.2257468 -0.00010539851 -3.2635579e-05 -9.963331e-05 -0.00018392663 -3.2257468 0 1041900 -3.2257468 -3.2257468 -1.5941179e-05 7.7316314e-06 -5.1695537e-05 -3.8596329e-06 -3.2257468 0 1041909 -3.2257468 -3.2257468 2.3073829e-05 1.460758e-05 7.904662e-06 4.6709245e-05 -3.2257468 0 Loop time of 6.59964 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22550536606 -3.22574683435 -3.22574683435 Force two-norm initial, final = 0.0327394 7.21809e-08 Force max component initial, final = 0.0316417 6.73677e-08 Final line search alpha, max atom move = 1 6.73677e-08 Iterations, force evaluations = 601 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9108 | 5.9108 | 5.9108 | 0.0 | 89.56 Neigh | 0.055083 | 0.055083 | 0.055083 | 0.0 | 0.83 Comm | 0.19469 | 0.19469 | 0.19469 | 0.0 | 2.95 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.02 Other | | 0.4374 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041909 -3.2279048 -3.2279048 -6.7904756 -0.04763436 -0.054838814 -20.268954 -3.2279048 0 1042000 -3.2281053 -3.2281053 -0.14324779 0.20867555 0.031172415 -0.66959134 -3.2281053 0 1042100 -3.2281099 -3.2281099 -0.20241803 0.058909556 -0.09921302 -0.56695063 -3.2281099 0 1042200 -3.2281101 -3.2281101 -0.067327512 -0.014411622 -0.044320777 -0.14325014 -3.2281101 0 1042300 -3.2281102 -3.2281102 -0.0020063047 0.0013899624 -0.0085568974 0.0011480207 -3.2281102 0 1042400 -3.2281102 -3.2281102 -0.0010956991 -0.00071937639 -0.00081381635 -0.0017539046 -3.2281102 0 1042500 -3.2281102 -3.2281102 6.6635569e-05 9.4765394e-05 0.00011801938 -1.2878069e-05 -3.2281102 0 1042600 -3.2281102 -3.2281102 1.4131673e-07 -1.8259468e-07 3.0415741e-07 3.0238746e-07 -3.2281102 0 1042620 -3.2281102 -3.2281102 3.1632624e-10 -9.7544944e-08 -9.8824659e-08 1.9731858e-07 -3.2281102 0 Loop time of 7.83177 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 = -3.22790483488 -3.22811020622 -3.22811020622 Force two-norm initial, final = 0.0302458 3.71914e-10 Force max component initial, final = 0.0292168 2.84448e-10 Final line search alpha, max atom move = 0.5 1.42224e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1451 | 7.1451 | 7.1451 | 0.0 | 91.23 Neigh | 0.0047462 | 0.0047462 | 0.0047462 | 0.0 | 0.06 Comm | 0.13949 | 0.13949 | 0.13949 | 0.0 | 1.78 Output | 0.016562 | 0.016562 | 0.016562 | 0.0 | 0.21 Modify | 0.0017486 | 0.0017486 | 0.0017486 | 0.0 | 0.02 Other | | 0.5241 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042620 -3.2298956 -3.2298956 -5.5413147 -0.88242044 0.56814771 -16.309671 -3.2298956 0 1042700 -3.2300232 -3.2300232 -1.2044315 -1.118604 -0.92959545 -1.5650949 -3.2300232 0 1042800 -3.2300262 -3.2300262 0.036740014 0.097871532 0.11912217 -0.10677366 -3.2300262 0 1042900 -3.2300263 -3.2300263 0.068462352 0.052857291 0.036947497 0.11558227 -3.2300263 0 1043000 -3.2300263 -3.2300263 0.0024756827 0.0053613372 -0.0055694706 0.0076351815 -3.2300263 0 1043100 -3.2300263 -3.2300263 0.0046979633 0.001549308 0.0039999409 0.0085446411 -3.2300263 0 1043200 -3.2300263 -3.2300263 0.0016809248 0.00060345442 0.0038143215 0.0006249985 -3.2300263 0 1043300 -3.2300263 -3.2300263 1.4681828e-05 1.7880634e-05 1.6965533e-05 9.1993185e-06 -3.2300263 0 1043316 -3.2300263 -3.2300263 1.2445336e-05 3.4628218e-05 4.9275245e-07 2.2150382e-06 -3.2300263 0 Loop time of 7.70638 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2298955639 -3.23002632269 -3.23002632269 Force two-norm initial, final = 0.0243943 6.46282e-08 Force max component initial, final = 0.0234991 4.98716e-08 Final line search alpha, max atom move = 1 4.98716e-08 Iterations, force evaluations = 696 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9183 | 6.9183 | 6.9183 | 0.0 | 89.77 Neigh | 0.017849 | 0.017849 | 0.017849 | 0.0 | 0.23 Comm | 0.24903 | 0.24903 | 0.24903 | 0.0 | 3.23 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.001694 | 0.001694 | 0.001694 | 0.0 | 0.02 Other | | 0.5192 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043316 -3.2311371 -3.2311371 -3.4245521 -1.8376218 1.4420807 -9.8781151 -3.2311371 0 1043400 -3.2311837 -3.2311837 0.4266207 0.47713588 0.13339153 0.66933469 -3.2311837 0 1043500 -3.231184 -3.231184 0.0058126607 -0.042397486 0.046204753 0.013630715 -3.231184 0 1043600 -3.231184 -3.231184 -0.0070299678 0.0055310376 -0.0065659004 -0.020055041 -3.231184 0 1043700 -3.231184 -3.231184 0.00012462169 0.00022795342 0.00023912269 -9.3211048e-05 -3.231184 0 1043800 -3.231184 -3.231184 4.4762387e-06 -6.8209128e-06 1.6463992e-05 3.7856364e-06 -3.231184 0 1043809 -3.231184 -3.231184 -1.0099261e-05 -1.7970773e-05 1.5568913e-05 -2.7895922e-05 -3.231184 0 Loop time of 5.43032 on 1 procs for 493 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23113706684 -3.23118398976 -3.23118398976 Force two-norm initial, final = 0.0151334 5.57984e-08 Force max component initial, final = 0.0142276 4.0181e-08 Final line search alpha, max atom move = 1 4.0181e-08 Iterations, force evaluations = 493 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9756 | 4.9756 | 4.9756 | 0.0 | 91.63 Neigh | 0.017858 | 0.017858 | 0.017858 | 0.0 | 0.33 Comm | 0.07492 | 0.07492 | 0.07492 | 0.0 | 1.38 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.02 Other | | 0.3605 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043809 -3.2313996 -3.2313996 -0.74362334 -2.7696697 2.3792282 -1.8404285 -3.2313996 0 1043900 -3.2314015 -3.2314015 0.0026020076 -0.017728918 0.0065233563 0.019011584 -3.2314015 0 1044000 -3.2314015 -3.2314015 0.0009234112 -0.0011767477 0.0059196579 -0.0019726765 -3.2314015 0 1044100 -3.2314015 -3.2314015 -0.00075982184 -0.0020326128 -0.00011324907 -0.00013360368 -3.2314015 0 1044171 -3.2314015 -3.2314015 -1.1071582e-06 -1.5696855e-05 8.2523528e-06 4.123027e-06 -3.2314015 0 Loop time of 3.95515 on 1 procs for 362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23139960319 -3.23140150129 -3.23140150129 Force two-norm initial, final = 0.00593409 3.45927e-08 Force max component initial, final = 0.00398842 2.26051e-08 Final line search alpha, max atom move = 0.5 1.13026e-08 Iterations, force evaluations = 362 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5873 | 3.5873 | 3.5873 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067623 | 0.067623 | 0.067623 | 0.0 | 1.71 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.02 Other | | 0.2992 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044171 -3.2307043 -3.2307043 1.9708826 -3.4517833 3.1604156 6.2040155 -3.2307043 0 1044200 -3.2307209 -3.2307209 -0.015617263 0.42129 -0.14650076 -0.32164103 -3.2307209 0 1044300 -3.2307221 -3.2307221 0.036078055 0.022535117 -0.040233599 0.12593265 -3.2307221 0 1044400 -3.2307221 -3.2307221 0.00045488368 -0.0025249549 -0.0022030776 0.0060926835 -3.2307221 0 1044500 -3.2307221 -3.2307221 -0.00064597942 -0.0010851389 -0.001472514 0.00061971468 -3.2307221 0 1044531 -3.2307221 -3.2307221 9.4048446e-06 8.4668572e-06 4.9333308e-06 1.4814346e-05 -3.2307221 0 Loop time of 3.95309 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 = -3.23070425696 -3.23072209673 -3.23072209673 Force two-norm initial, final = 0.0114583 1.58032e-07 Force max component initial, final = 0.00893363 3.33049e-08 Final line search alpha, max atom move = 0.5 1.66525e-08 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5831 | 3.5831 | 3.5831 | 0.0 | 90.64 Neigh | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 0.04 Comm | 0.13301 | 0.13301 | 0.13301 | 0.0 | 3.36 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.02 Other | | 0.2344 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044531 -3.2293146 -3.2293146 4.1319646 -3.7674779 3.6083755 12.554996 -3.2293146 0 1044600 -3.2293829 -3.2293829 -0.010318164 0.042108232 0.0023652691 -0.075427993 -3.2293829 0 1044700 -3.2293832 -3.2293832 0.0029680343 0.0060572024 -0.026601979 0.02944888 -3.2293832 0 1044800 -3.2293832 -3.2293832 0.0018132982 0.0020404606 0.0015749542 0.0018244799 -3.2293832 0 1044817 -3.2293832 -3.2293832 1.8309039e-05 -0.00015740871 5.9688172e-05 0.00015264766 -3.2293832 0 Loop time of 3.16309 on 1 procs for 286 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22931462119 -3.22938324862 -3.22938324862 Force two-norm initial, final = 0.0202 3.88101e-07 Force max component initial, final = 0.0180808 2.26782e-07 Final line search alpha, max atom move = 1 2.26782e-07 Iterations, force evaluations = 286 571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8271 | 2.8271 | 2.8271 | 0.0 | 89.38 Neigh | 0.019459 | 0.019459 | 0.019459 | 0.0 | 0.62 Comm | 0.047906 | 0.047906 | 0.047906 | 0.0 | 1.51 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.02 Other | | 0.2678 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 1044817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044817 -3.2275804 -3.2275804 5.4074741 -3.7316845 3.6665326 16.287574 -3.2275804 0 1044900 -3.2276904 -3.2276904 0.036824745 -0.1400511 -0.099607684 0.35013302 -3.2276904 0 1045000 -3.227692 -3.227692 0.19125774 0.26346028 0.20557402 0.1047389 -3.227692 0 1045100 -3.2276924 -3.2276924 0.1524914 0.10010556 0.085159088 0.27220956 -3.2276924 0 1045200 -3.2276925 -3.2276925 -0.026820338 -0.053736594 -0.043499706 0.016775288 -3.2276925 0 1045300 -3.2276925 -3.2276925 -0.0004600257 0.00051349317 0.00077133675 -0.002664907 -3.2276925 0 1045400 -3.2276925 -3.2276925 5.6555307e-05 7.5120739e-05 8.6041591e-05 8.5035923e-06 -3.2276925 0 1045500 -3.2276925 -3.2276925 1.4148416e-07 1.0778732e-08 3.5166971e-08 3.7850678e-07 -3.2276925 0 1045521 -3.2276925 -3.2276925 8.8018978e-09 4.0956047e-08 3.9193153e-08 -5.3743507e-08 -3.2276925 0 Loop time of 7.70551 on 1 procs for 704 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 = -3.22758039152 -3.22769250032 -3.22769250032 Force two-norm initial, final = 0.0254602 1.67273e-10 Force max component initial, final = 0.0234616 7.741e-11 Final line search alpha, max atom move = 0.5 3.8705e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.787 | 6.787 | 6.787 | 0.0 | 88.08 Neigh | 0.036487 | 0.036487 | 0.036487 | 0.0 | 0.47 Comm | 0.26474 | 0.26474 | 0.26474 | 0.0 | 3.44 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 0.02 Other | | 0.6154 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 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 : 1045521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045521 -3.2257924 -3.2257924 5.8441905 -3.4028616 3.4160475 17.519386 -3.2257924 0 1045600 -3.2259171 -3.2259171 0.21746037 -0.11376082 0.14918194 0.61695999 -3.2259171 0 1045700 -3.2259194 -3.2259194 0.085870655 0.083704603 0.099427665 0.074479696 -3.2259194 0 1045800 -3.2259197 -3.2259197 0.019621247 0.078922644 0.075099208 -0.095158112 -3.2259197 0 1045900 -3.2259198 -3.2259198 -0.010997595 -0.039433182 0.0061411155 0.00029928088 -3.2259198 0 1046000 -3.2259198 -3.2259198 -0.00017680122 0.0012436558 -0.0042474587 0.0024733993 -3.2259198 0 1046100 -3.2259198 -3.2259198 0.0015792414 -0.0025874816 0.0019483648 0.005376841 -3.2259198 0 1046200 -3.2259198 -3.2259198 0.00054618587 0.00068423048 0.00018632253 0.00076800461 -3.2259198 0 1046227 -3.2259198 -3.2259198 -2.6146605e-06 -2.5717465e-06 -3.0915972e-06 -2.1806378e-06 -3.2259198 0 Loop time of 7.75692 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 = -3.22579238303 -3.22591978724 -3.22591978724 Force two-norm initial, final = 0.0270543 8.24088e-08 Force max component initial, final = 0.0252436 1.94795e-08 Final line search alpha, max atom move = 0.5 9.73977e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9692 | 6.9692 | 6.9692 | 0.0 | 89.84 Neigh | 0.020962 | 0.020962 | 0.020962 | 0.0 | 0.27 Comm | 0.15182 | 0.15182 | 0.15182 | 0.0 | 1.96 Output | 0.016532 | 0.016532 | 0.016532 | 0.0 | 0.21 Modify | 0.018013 | 0.018013 | 0.018013 | 0.0 | 0.23 Other | | 0.5804 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24957 ave 24957 max 24957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24957 Ave neighs/atom = 215.147 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046227 -3.2241373 -3.2241373 5.5968302 -2.9378879 2.9762948 16.752084 -3.2241373 0 1046300 -3.2242533 -3.2242533 -0.077278971 -0.1840857 -0.12387569 0.076124473 -3.2242533 0 1046400 -3.2242534 -3.2242534 -0.032166704 -0.051753011 -0.034265179 -0.01048192 -3.2242534 0 1046500 -3.2242535 -3.2242535 -0.0015231683 -0.0015061705 -0.0021486547 -0.00091467985 -3.2242535 0 1046582 -3.2242535 -3.2242535 -2.6863279e-07 -1.7067713e-06 -8.4555059e-08 9.8542793e-07 -3.2242535 0 Loop time of 3.89351 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 = -3.22413726153 -3.22425345266 -3.22425345266 Force two-norm initial, final = 0.0257124 1.15891e-07 Force max component initial, final = 0.0241461 2.37851e-08 Final line search alpha, max atom move = 0.5 1.18926e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3954 | 3.3954 | 3.3954 | 0.0 | 87.21 Neigh | 0.053509 | 0.053509 | 0.053509 | 0.0 | 1.37 Comm | 0.16143 | 0.16143 | 0.16143 | 0.0 | 4.15 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.02 Other | | 0.2822 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046582 -3.222715 -3.222715 4.9308699 -2.4111447 2.4461237 14.757631 -3.222715 0 1046600 -3.222794 -3.222794 0.129518 -0.92028974 2.9794236 -1.6705798 -3.222794 0 1046700 -3.2228048 -3.2228048 -0.21053561 -0.22601571 -0.30548326 -0.10010785 -3.2228048 0 1046800 -3.2228055 -3.2228055 -0.0038376527 -0.00023675087 -0.061350048 0.050073841 -3.2228055 0 1046900 -3.2228055 -3.2228055 0.033833903 0.010641134 0.045972564 0.04488801 -3.2228055 0 1047000 -3.2228055 -3.2228055 0.0015438148 0.0019063901 0.0021386818 0.00058637247 -3.2228055 0 1047100 -3.2228055 -3.2228055 5.8396108e-06 0.00011720374 0.00011437206 -0.00021405696 -3.2228055 0 1047200 -3.2228055 -3.2228055 -9.030928e-07 -4.0627955e-07 -6.1516627e-07 -1.6878326e-06 -3.2228055 0 1047286 -3.2228055 -3.2228055 3.8908277e-10 7.8989697e-10 2.0440029e-09 -1.6666516e-09 -3.2228055 0 Loop time of 7.74707 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 = -3.22271502975 -3.22280548723 -3.22280548723 Force two-norm initial, final = 0.0225635 1.46986e-11 Force max component initial, final = 0.0212785 2.98114e-12 Final line search alpha, max atom move = 0.5 1.49057e-12 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0445 | 7.0445 | 7.0445 | 0.0 | 90.93 Neigh | 0.0048103 | 0.0048103 | 0.0048103 | 0.0 | 0.06 Comm | 0.15178 | 0.15178 | 0.15178 | 0.0 | 1.96 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0016589 | 0.0016589 | 0.0016589 | 0.0 | 0.02 Other | | 0.544 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047286 -3.2215731 -3.2215731 4.0310634 -1.8567515 1.9029404 12.047001 -3.2215731 0 1047300 -3.2216242 -3.2216242 -2.4647582 -2.0502993 -2.1126985 -3.2312768 -3.2216242 0 1047400 -3.2216339 -3.2216339 -0.034850222 -0.026504793 -0.030118482 -0.047927391 -3.2216339 0 1047500 -3.2216339 -3.2216339 0.0083243164 0.0070246141 0.0069447484 0.011003587 -3.2216339 0 1047600 -3.2216339 -3.2216339 -7.679319e-05 -4.1243421e-05 -3.6567611e-05 -0.00015256854 -3.2216339 0 1047643 -3.2216339 -3.2216339 -1.1357857e-06 1.2484442e-05 -1.6288196e-05 3.963973e-07 -3.2216339 0 Loop time of 3.89757 on 1 procs for 357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22157309151 -3.22163389885 -3.22163389885 Force two-norm initial, final = 0.0183703 4.38824e-08 Force max component initial, final = 0.0173754 2.3498e-08 Final line search alpha, max atom move = 0.5 1.1749e-08 Iterations, force evaluations = 357 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.56 | 3.56 | 3.56 | 0.0 | 91.34 Neigh | 0.019426 | 0.019426 | 0.019426 | 0.0 | 0.50 Comm | 0.067754 | 0.067754 | 0.067754 | 0.0 | 1.74 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.02 Other | | 0.2494 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047643 -3.22073 -3.22073 3.0066077 -1.3249905 1.3685463 8.9762674 -3.22073 0 1047700 -3.2207633 -3.2207633 -0.49779122 -0.75755334 -0.74762568 0.011805361 -3.2207633 0 1047800 -3.2207642 -3.2207642 -0.070612056 -0.079645727 -0.084906793 -0.047283649 -3.2207642 0 1047900 -3.2207642 -3.2207642 -0.032425615 -0.031254813 -0.033587622 -0.03243441 -3.2207642 0 1048000 -3.2207642 -3.2207642 -0.00013163257 -0.00011498278 -0.00017025565 -0.00010965929 -3.2207642 0 1048036 -3.2207642 -3.2207642 9.9677594e-05 -1.1161598e-05 0.0002687271 4.1467281e-05 -3.2207642 0 Loop time of 4.30505 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2207300314 -3.22076421172 -3.22076421172 Force two-norm initial, final = 0.0136631 4.17191e-07 Force max component initial, final = 0.0129499 3.87757e-07 Final line search alpha, max atom move = 0.5 1.93878e-07 Iterations, force evaluations = 393 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8136 | 3.8136 | 3.8136 | 0.0 | 88.58 Neigh | 0.035699 | 0.035699 | 0.035699 | 0.0 | 0.83 Comm | 0.10215 | 0.10215 | 0.10215 | 0.0 | 2.37 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.02 Other | | 0.3525 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048036 -3.220191 -3.220191 1.9295866 -0.81935641 0.85173377 5.7563825 -3.220191 0 1048100 -3.220205 -3.220205 -0.15490877 -0.15779119 -0.17824875 -0.12868635 -3.220205 0 1048200 -3.2202053 -3.2202053 -0.047619973 -0.042503143 -0.05292512 -0.047431656 -3.2202053 0 1048300 -3.2202053 -3.2202053 -0.0056144822 -0.0038958362 -0.0052750161 -0.0076725944 -3.2202053 0 1048380 -3.2202053 -3.2202053 0.00027196591 0.00042832645 0.00046601042 -7.8439156e-05 -3.2202053 0 Loop time of 3.77344 on 1 procs for 344 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22019096843 -3.22020525773 -3.22020525773 Force two-norm initial, final = 0.00875038 9.55732e-07 Force max component initial, final = 0.00830624 6.72517e-07 Final line search alpha, max atom move = 1 6.72517e-07 Iterations, force evaluations = 344 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3142 | 3.3142 | 3.3142 | 0.0 | 87.83 Neigh | 0.017792 | 0.017792 | 0.017792 | 0.0 | 0.47 Comm | 0.08718 | 0.08718 | 0.08718 | 0.0 | 2.31 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.02 Other | | 0.3534 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048380 -3.219956 -3.219956 0.83738384 -0.36492758 0.36597593 2.5111032 -3.219956 0 1048400 -3.2199585 -3.2199585 0.021592312 0.26259258 -0.070200821 -0.12761483 -3.2199585 0 1048500 -3.2199588 -3.2199588 0.018732128 0.056852202 -0.027704021 0.027048203 -3.2199588 0 1048600 -3.2199588 -3.2199588 0.0096006656 0.027656561 0.011667554 -0.010522119 -3.2199588 0 1048700 -3.2199588 -3.2199588 0.0057331578 -0.0039447468 0.02066682 0.00047739968 -3.2199588 0 1048800 -3.2199588 -3.2199588 -0.00054107874 -0.0013360818 0.0025523794 -0.0028395338 -3.2199588 0 1048900 -3.2199588 -3.2199588 0.00019295782 -3.4443795e-05 -0.00010981061 0.00072312786 -3.2199588 0 1049000 -3.2199588 -3.2199588 -3.3795158e-05 -2.674538e-05 -3.192681e-05 -4.2713284e-05 -3.2199588 0 1049035 -3.2199588 -3.2199588 1.5794442e-05 1.7395577e-05 -1.9563338e-05 4.9551087e-05 -3.2199588 0 Loop time of 7.13048 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21995599654 -3.21995878185 -3.21995878185 Force two-norm initial, final = 0.00381862 8.39944e-08 Force max component initial, final = 0.0036239 7.15096e-08 Final line search alpha, max atom move = 1 7.15096e-08 Iterations, force evaluations = 655 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5159 | 6.5159 | 6.5159 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15589 | 0.15589 | 0.15589 | 0.0 | 2.19 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 0.02 Other | | 0.457 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049035 -3.2200243 -3.2200243 -0.2205343 0.09797412 -0.092451074 -0.66712595 -3.2200243 0 1049100 -3.2200245 -3.2200245 -0.033151242 -0.04136377 -0.052948265 -0.0051416916 -3.2200245 0 1049200 -3.2200245 -3.2200245 0.00035251279 0.00078577999 4.1778605e-05 0.00022997978 -3.2200245 0 1049226 -3.2200245 -3.2200245 -0.00011097076 -0.00010156782 -0.00023720658 5.862131e-06 -3.2200245 0 Loop time of 2.07268 on 1 procs for 191 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22002427969 -3.2200244727 -3.2200244727 Force two-norm initial, final = 0.00101216 4.78433e-07 Force max component initial, final = 0.000962818 3.4234e-07 Final line search alpha, max atom move = 1 3.4234e-07 Iterations, force evaluations = 191 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8706 | 1.8706 | 1.8706 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091394 | 0.091394 | 0.091394 | 0.0 | 4.41 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.016677 | 0.016677 | 0.016677 | 0.0 | 0.80 Other | | 0.09389 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049226 -3.220396 -3.220396 -1.2659924 0.53364887 -0.54710062 -3.7845256 -3.220396 0 1049300 -3.2204021 -3.2204021 -0.17243569 -0.26794021 -0.078987759 -0.17037909 -3.2204021 0 1049400 -3.2204024 -3.2204024 0.01042496 0.090850255 -0.086093433 0.026518058 -3.2204024 0 1049500 -3.2204024 -3.2204024 0.0031354857 -0.0029058047 0.011304968 0.001007294 -3.2204024 0 1049600 -3.2204024 -3.2204024 -0.0024417573 -0.0056141022 0.0077255131 -0.0094366828 -3.2204024 0 1049700 -3.2204024 -3.2204024 -0.00013213466 -0.00027681997 -0.00028875135 0.00016916734 -3.2204024 0 1049800 -3.2204024 -3.2204024 -3.4902978e-05 -5.6388036e-05 -3.5330383e-05 -1.2990514e-05 -3.2204024 0 1049900 -3.2204024 -3.2204024 -9.9625806e-07 -7.9018317e-07 -9.7611492e-07 -1.2224761e-06 -3.2204024 0 1049931 -3.2204024 -3.2204024 -1.027476e-08 2.0331687e-07 -3.0700962e-07 7.2868474e-08 -3.2204024 0 Loop time of 7.68128 on 1 procs for 705 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 = -3.22039597635 -3.22040238475 -3.22040238475 Force two-norm initial, final = 0.00574604 5.75338e-10 Force max component initial, final = 0.00546187 4.43043e-10 Final line search alpha, max atom move = 0.5 2.21522e-10 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8037 | 6.8037 | 6.8037 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27267 | 0.27267 | 0.27267 | 0.0 | 3.55 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 0.02 Other | | 0.6031 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049931 -3.2210715 -3.2210715 -2.2673976 0.95497565 -0.99453044 -6.7626381 -3.2210715 0 1050000 -3.2210921 -3.2210921 -0.69833797 -0.47766734 -0.69033236 -0.9270142 -3.2210921 0 1050100 -3.2210924 -3.2210924 0.0061250773 0.013162039 0.004897136 0.00031605639 -3.2210924 0 1050200 -3.2210924 -3.2210924 -0.0042605154 -0.0033934341 -0.0045598374 -0.0048282747 -3.2210924 0 1050300 -3.2210924 -3.2210924 0.00030713838 0.00073859857 -3.9318952e-05 0.00022213551 -3.2210924 0 1050400 -3.2210924 -3.2210924 -7.3824791e-05 4.9698637e-05 -0.00017393589 -9.7237118e-05 -3.2210924 0 1050441 -3.2210924 -3.2210924 3.4175327e-05 5.2920743e-05 1.2124193e-05 3.7481046e-05 -3.2210924 0 Loop time of 5.5594 on 1 procs for 510 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 = -3.22107149456 -3.22109238552 -3.22109238552 Force two-norm initial, final = 0.0102741 1.04762e-07 Force max component initial, final = 0.00975905 7.63556e-08 Final line search alpha, max atom move = 1 7.63556e-08 Iterations, force evaluations = 510 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1151 | 5.1151 | 5.1151 | 0.0 | 92.01 Neigh | 0.001569 | 0.001569 | 0.001569 | 0.0 | 0.03 Comm | 0.14461 | 0.14461 | 0.14461 | 0.0 | 2.60 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.02 Other | | 0.2968 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050441 -3.2220484 -3.2220484 -3.2100415 1.3842616 -1.4444339 -9.5699523 -3.2220484 0 1050500 -3.2220891 -3.2220891 0.46008416 -0.89095415 0.35208059 1.919126 -3.2220891 0 1050600 -3.2220908 -3.2220908 -0.045138426 0.030935417 -0.093901328 -0.072449368 -3.2220908 0 1050700 -3.2220909 -3.2220909 -0.020435927 -0.065858355 -0.016368708 0.020919283 -3.2220909 0 1050800 -3.2220909 -3.2220909 -0.00062664232 -0.0010112978 -0.00064959822 -0.0002190309 -3.2220909 0 1050900 -3.2220909 -3.2220909 -4.3814311e-06 -2.4101507e-06 -1.2604767e-05 1.8706246e-06 -3.2220909 0 1051000 -3.2220909 -3.2220909 -7.5557357e-08 1.6770859e-07 -2.9566404e-07 -9.8716621e-08 -3.2220909 0 1051045 -3.2220909 -3.2220909 -1.533404e-10 -2.1230575e-11 -6.1019087e-10 1.7140023e-10 -3.2220909 0 Loop time of 6.71083 on 1 procs for 604 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22204836414 -3.22209085314 -3.22209085314 Force two-norm initial, final = 0.0145546 1.0381e-12 Force max component initial, final = 0.013808 8.80237e-13 Final line search alpha, max atom move = 0.5 4.40118e-13 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0555 | 6.0555 | 6.0555 | 0.0 | 90.23 Neigh | 0.021934 | 0.021934 | 0.021934 | 0.0 | 0.33 Comm | 0.17921 | 0.17921 | 0.17921 | 0.0 | 2.67 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.0014472 | 0.0014472 | 0.0014472 | 0.0 | 0.02 Other | | 0.4525 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051045 -3.223315 -3.223315 -4.0425719 1.8328971 -1.8881932 -12.07242 -3.223315 0 1051100 -3.2233788 -3.2233788 0.078988029 0.41052075 0.041928546 -0.21548521 -3.2233788 0 1051200 -3.2233828 -3.2233828 0.072423983 -0.33650677 0.066750504 0.48702822 -3.2233828 0 1051300 -3.2233834 -3.2233834 -0.038045809 0.038184941 0.083990351 -0.23631272 -3.2233834 0 1051400 -3.2233837 -3.2233837 -0.11248 -0.11862059 -0.13696107 -0.081858329 -3.2233837 0 1051500 -3.2233837 -3.2233837 -0.00082019766 0.0022190339 0.00016794429 -0.0048475711 -3.2233837 0 1051600 -3.2233837 -3.2233837 -2.9822242e-06 8.6394672e-06 1.6920412e-08 -1.760306e-05 -3.2233837 0 1051612 -3.2233837 -3.2233837 3.0843932e-07 1.0443922e-05 -1.8192503e-06 -7.6993538e-06 -3.2233837 0 Loop time of 6.28112 on 1 procs for 567 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22331504685 -3.22338373495 -3.22338373495 Force two-norm initial, final = 0.0183956 2.27411e-08 Force max component initial, final = 0.0174148 1.50607e-08 Final line search alpha, max atom move = 0.5 7.53035e-09 Iterations, force evaluations = 567 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7021 | 5.7021 | 5.7021 | 0.0 | 90.78 Neigh | 0.0031312 | 0.0031312 | 0.0031312 | 0.0 | 0.05 Comm | 0.07512 | 0.07512 | 0.07512 | 0.0 | 1.20 Output | 0.016573 | 0.016573 | 0.016573 | 0.0 | 0.26 Modify | 0.0014746 | 0.0014746 | 0.0014746 | 0.0 | 0.02 Other | | 0.4827 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051612 -3.2248391 -3.2248391 -4.7208673 2.2708783 -2.329155 -14.104325 -3.2248391 0 1051700 -3.224934 -3.224934 0.016181546 0.015800525 0.032926499 -0.00018238579 -3.224934 0 1051800 -3.2249341 -3.2249341 -0.0049530785 -0.0043388452 -0.0047912456 -0.0057291446 -3.2249341 0 1051900 -3.2249341 -3.2249341 -0.00013255714 -5.9249754e-05 0.00088741133 -0.001225833 -3.2249341 0 1052000 -3.2249341 -3.2249341 1.8144321e-06 -5.175902e-07 2.0230117e-05 -1.4269231e-05 -3.2249341 0 Loop time of 4.22404 on 1 procs for 388 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 = -3.22483910921 -3.2249341349 -3.2249341349 Force two-norm initial, final = 0.021551 2.59576e-07 Force max component initial, final = 0.0203402 4.50721e-08 Final line search alpha, max atom move = 0.5 2.25361e-08 Iterations, force evaluations = 388 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7785 | 3.7785 | 3.7785 | 0.0 | 89.45 Neigh | 0.0031381 | 0.0031381 | 0.0031381 | 0.0 | 0.07 Comm | 0.073331 | 0.073331 | 0.073331 | 0.0 | 1.74 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.02 Other | | 0.368 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052000 -3.2265505 -3.2265505 -5.1367475 2.6897059 -2.7416511 -15.358297 -3.2265505 0 1052100 -3.2266644 -3.2266644 0.022923578 -0.072456297 0.039468496 0.10175853 -3.2266644 0 1052200 -3.2266644 -3.2266644 -0.045404432 -0.059739853 -0.03963825 -0.036835192 -3.2266644 0 1052300 -3.2266645 -3.2266645 -0.020195434 -0.00893909 -0.038778197 -0.012869014 -3.2266645 0 1052400 -3.2266645 -3.2266645 0.00069109987 0.0021365127 -0.00027812769 0.0002149146 -3.2266645 0 1052500 -3.2266645 -3.2266645 0.00016726919 0.0007662377 -0.00021581925 -4.8610893e-05 -3.2266645 0 1052600 -3.2266645 -3.2266645 3.6034935e-05 0.00036981873 -0.00014157048 -0.00012014345 -3.2266645 0 1052700 -3.2266645 -3.2266645 -5.0872606e-06 6.6369063e-05 -2.8300917e-05 -5.3329928e-05 -3.2266645 0 1052715 -3.2266645 -3.2266645 1.3212014e-07 5.8718084e-07 2.1122169e-07 -4.0204211e-07 -3.2266645 0 Loop time of 7.78122 on 1 procs for 715 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 = -3.22655052068 -3.22666446039 -3.22666446039 Force two-norm initial, final = 0.0235706 1.17124e-08 Force max component initial, final = 0.0221415 2.30504e-09 Final line search alpha, max atom move = 0.5 1.15252e-09 Iterations, force evaluations = 715 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.921 | 6.921 | 6.921 | 0.0 | 88.95 Neigh | 0.021032 | 0.021032 | 0.021032 | 0.0 | 0.27 Comm | 0.23675 | 0.23675 | 0.23675 | 0.0 | 3.04 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.02 Other | | 0.6005 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052715 -3.2283177 -3.2283177 -5.1315963 3.0645492 -3.0728061 -15.386532 -3.2283177 0 1052800 -3.2284267 -3.2284267 -0.048437784 -1.1235309 0.68203366 0.29618387 -3.2284267 0 1052900 -3.2284322 -3.2284322 0.45825901 0.80878161 0.44810886 0.11788658 -3.2284322 0 1053000 -3.2284328 -3.2284328 -0.073913877 -0.056501146 -0.16893852 0.0036980392 -3.2284328 0 1053100 -3.2284329 -3.2284329 -0.11297984 -0.07818983 -0.1534368 -0.1073129 -3.2284329 0 1053200 -3.2284329 -3.2284329 0.021428191 0.021776256 0.00061384385 0.041894474 -3.2284329 0 1053300 -3.2284329 -3.2284329 1.8243104e-05 -0.00032391562 0.00041087783 -3.2232895e-05 -3.2284329 0 1053400 -3.2284329 -3.2284329 -8.4060564e-06 -4.406896e-06 -1.1732196e-05 -9.079077e-06 -3.2284329 0 1053421 -3.2284329 -3.2284329 2.117418e-10 -2.1431112e-08 -1.2697561e-07 1.4904195e-07 -3.2284329 0 Loop time of 7.74392 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 = -3.22831773345 -3.22843293897 -3.22843293897 Force two-norm initial, final = 0.0237977 1.45222e-09 Force max component initial, final = 0.0221747 3.38359e-10 Final line search alpha, max atom move = 0.5 1.6918e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9946 | 6.9946 | 6.9946 | 0.0 | 90.32 Neigh | 0.037392 | 0.037392 | 0.037392 | 0.0 | 0.48 Comm | 0.13476 | 0.13476 | 0.13476 | 0.0 | 1.74 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.017858 | 0.017858 | 0.017858 | 0.0 | 0.23 Other | | 0.559 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 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 : 1053421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053421 -3.2299256 -3.2299256 -4.5161093 3.3244985 -3.252292 -13.620534 -3.2299256 0 1053500 -3.2300124 -3.2300124 0.1479351 0.84809301 -0.57242994 0.16814222 -3.2300124 0 1053600 -3.2300159 -3.2300159 -0.12396043 0.082677255 -0.37317108 -0.081387467 -3.2300159 0 1053700 -3.230016 -3.230016 0.003274568 0.050514457 0.03667402 -0.077364773 -3.230016 0 1053800 -3.2300161 -3.2300161 0.011071648 0.011702879 0.012171049 0.0093410157 -3.2300161 0 1053900 -3.2300161 -3.2300161 0.0027466461 0.0019067813 -0.0026709707 0.0090041279 -3.2300161 0 1054000 -3.2300161 -3.2300161 -0.0013673422 -0.0038259192 -0.0034635257 0.0031874185 -3.2300161 0 1054100 -3.2300161 -3.2300161 -0.003557412 -0.0051213821 -0.0037759784 -0.0017748754 -3.2300161 0 1054200 -3.2300161 -3.2300161 -0.0007945859 -0.00073201185 7.2713501e-06 -0.0016590172 -3.2300161 0 1054300 -3.2300161 -3.2300161 -0.00049837845 -0.00074045782 -0.00041086454 -0.00034381299 -3.2300161 0 1054398 -3.2300161 -3.2300161 0.00015193156 0.00014290021 0.00029700318 1.5891284e-05 -3.2300161 0 Loop time of 10.5667 on 1 procs for 977 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22992561494 -3.23001607351 -3.23001607351 Force two-norm initial, final = 0.021409 4.82962e-07 Force max component initial, final = 0.0196231 4.27821e-07 Final line search alpha, max atom move = 1 4.27821e-07 Iterations, force evaluations = 977 1949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4496 | 9.4496 | 9.4496 | 0.0 | 89.43 Neigh | 0.025015 | 0.025015 | 0.025015 | 0.0 | 0.24 Comm | 0.33181 | 0.33181 | 0.33181 | 0.0 | 3.14 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.018446 | 0.018446 | 0.018446 | 0.0 | 0.17 Other | | 0.7415 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25016 ave 25016 max 25016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25016 Ave neighs/atom = 215.655 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 : 1054398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054398 -3.2310748 -3.2310748 -3.1097589 3.3706447 -3.1857107 -9.5142108 -3.2310748 0 1054400 -3.2310776 -3.2310776 -1.1986804 -1.9021062 -1.4720332 -0.22190186 -3.2310776 0 1054500 -3.2311187 -3.2311187 0.040334508 -0.042317003 0.041627823 0.1216927 -3.2311187 0 1054600 -3.2311189 -3.2311189 0.025045541 0.042991968 0.04262119 -0.010476536 -3.2311189 0 1054700 -3.2311189 -3.2311189 0.0084336387 0.025102692 0.0061689387 -0.0059707147 -3.2311189 0 1054800 -3.2311189 -3.2311189 0.00057357877 0.0010536097 0.0010276318 -0.00036050513 -3.2311189 0 1054900 -3.2311189 -3.2311189 -0.00051659998 -0.00027849533 -0.00020294401 -0.0010683606 -3.2311189 0 1054937 -3.2311189 -3.2311189 0.00039131363 0.00021758496 0.00016858191 0.00078777401 -3.2311189 0 Loop time of 5.83517 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23107480783 -3.23111887297 -3.23111887297 Force two-norm initial, final = 0.0157006 1.23165e-06 Force max component initial, final = 0.0137034 1.1347e-06 Final line search alpha, max atom move = 1 1.1347e-06 Iterations, force evaluations = 539 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3387 | 5.3387 | 5.3387 | 0.0 | 91.49 Neigh | 0.0031216 | 0.0031216 | 0.0031216 | 0.0 | 0.05 Comm | 0.11345 | 0.11345 | 0.11345 | 0.0 | 1.94 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.02 Other | | 0.3785 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054937 -3.2314416 -3.2314416 -0.85872715 3.1190981 -2.7910565 -2.9042231 -3.2314416 0 1055000 -3.2314461 -3.2314461 -0.0017430522 -0.042171337 0.016494806 0.020447375 -3.2314461 0 1055100 -3.2314461 -3.2314461 -0.00052909412 -0.00030279418 0.0027860686 -0.0040705568 -3.2314461 0 1055200 -3.2314461 -3.2314461 8.1416884e-06 5.2386997e-05 -5.5064191e-05 2.7102259e-05 -3.2314461 0 1055292 -3.2314461 -3.2314461 1.0960621e-09 -8.1794175e-09 -6.3160921e-10 1.2099213e-08 -3.2314461 0 Loop time of 3.83143 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 = -3.23144158287 -3.23144609857 -3.23144609857 Force two-norm initial, final = 0.00742683 1.31898e-09 Force max component initial, final = 0.00449163 2.53036e-10 Final line search alpha, max atom move = 0.5 1.26518e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4943 | 3.4943 | 3.4943 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095522 | 0.095522 | 0.095522 | 0.0 | 2.49 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.02 Other | | 0.2407 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 1055292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055292 -3.2308149 -3.2308149 1.9751685 2.4981078 -2.0829774 5.510375 -3.2308149 0 1055300 -3.2308245 -3.2308245 0.52758474 -0.39105048 1.7618231 0.2119816 -3.2308245 0 1055400 -3.2308286 -3.2308286 -0.0034594615 -0.043726889 -0.0009660576 0.034314562 -3.2308286 0 1055500 -3.2308286 -3.2308286 -0.0060180641 -0.017235156 -0.0056388257 0.0048197895 -3.2308286 0 1055600 -3.2308286 -3.2308286 -0.003467656 -0.0060385471 -0.0043967053 3.2284459e-05 -3.2308286 0 1055700 -3.2308286 -3.2308286 0.00050892553 0.00012483163 4.0844855e-05 0.0013611001 -3.2308286 0 1055800 -3.2308286 -3.2308286 0.00010191882 0.00022531885 0.00027226952 -0.00019183192 -3.2308286 0 1055900 -3.2308286 -3.2308286 -0.00015042728 -0.00015029634 -0.00014436839 -0.00015661712 -3.2308286 0 1055996 -3.2308286 -3.2308286 -6.5271068e-06 -3.4019679e-06 -3.0833249e-06 -1.3096028e-05 -3.2308286 0 Loop time of 7.63799 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23081488108 -3.23082857063 -3.23082857063 Force two-norm initial, final = 0.00946976 2.16097e-08 Force max component initial, final = 0.00793478 1.88574e-08 Final line search alpha, max atom move = 0.5 9.42872e-09 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.839 | 6.839 | 6.839 | 0.0 | 89.54 Neigh | 0.001559 | 0.001559 | 0.001559 | 0.0 | 0.02 Comm | 0.30138 | 0.30138 | 0.30138 | 0.0 | 3.95 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0015476 | 0.0015476 | 0.0015476 | 0.0 | 0.02 Other | | 0.4942 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055996 -3.2292361 -3.2292361 4.8190882 1.5820496 -1.2004112 14.075626 -3.2292361 0 1056000 -3.22926 -3.22926 -10.222041 -18.630106 -18.097387 6.0613707 -3.22926 0 1056100 -3.2293205 -3.2293205 0.27846721 0.48572163 0.13740086 0.21227914 -3.2293205 0 1056200 -3.2293211 -3.2293211 0.013592097 0.018065563 -0.0081624677 0.030873194 -3.2293211 0 1056300 -3.2293211 -3.2293211 0.038756112 0.045917607 0.040341462 0.030009265 -3.2293211 0 1056400 -3.2293211 -3.2293211 0.0041928013 0.01073002 0.0037148551 -0.0018664709 -3.2293211 0 1056500 -3.2293211 -3.2293211 -0.0014051088 -0.0024003716 -0.00059719793 -0.0012177571 -3.2293211 0 1056600 -3.2293211 -3.2293211 0.00034308119 0.00040323442 0.00017462358 0.00045138557 -3.2293211 0 1056700 -3.2293211 -3.2293211 4.5983823e-06 -0.00029089914 -9.727392e-05 0.00040196821 -3.2293211 0 1056715 -3.2293211 -3.2293211 -1.2740075e-07 -1.9654424e-05 9.3922118e-06 9.8800099e-06 -3.2293211 0 Loop time of 7.81408 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22923606995 -3.22932112934 -3.22932112934 Force two-norm initial, final = 0.0212186 9.063e-08 Force max component initial, final = 0.0202706 2.83133e-08 Final line search alpha, max atom move = 0.5 1.41567e-08 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0495 | 7.0495 | 7.0495 | 0.0 | 90.22 Neigh | 0.020863 | 0.020863 | 0.020863 | 0.0 | 0.27 Comm | 0.13965 | 0.13965 | 0.13965 | 0.0 | 1.79 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.017944 | 0.017944 | 0.017944 | 0.0 | 0.23 Other | | 0.5858 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056715 -3.2269947 -3.2269947 7.0624777 0.56566941 -0.3589276 20.980691 -3.2269947 0 1056800 -3.227176 -3.227176 0.17052892 0.31403871 0.032253811 0.16529424 -3.227176 0 1056900 -3.2271765 -3.2271765 0.010345655 0.13626243 -0.066512596 -0.038712873 -3.2271765 0 1057000 -3.2271765 -3.2271765 -0.0012969988 0.010781045 -0.0010434252 -0.013628616 -3.2271765 0 1057100 -3.2271766 -3.2271766 0.0022622111 -0.00079088389 -0.0012980186 0.0088755359 -3.2271766 0 1057200 -3.2271766 -3.2271766 -0.0011860948 -0.0014036993 -0.00077586513 -0.0013787199 -3.2271766 0 1057300 -3.2271766 -3.2271766 4.2191483e-05 3.5816257e-05 5.5596704e-05 3.5161488e-05 -3.2271766 0 1057335 -3.2271766 -3.2271766 -2.2063549e-05 -2.3670191e-05 -9.4839394e-06 -3.3036518e-05 -3.2271766 0 Loop time of 6.79645 on 1 procs for 620 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22699472841 -3.22717655533 -3.22717655533 Force two-norm initial, final = 0.0313427 6.02296e-08 Force max component initial, final = 0.0302227 4.75852e-08 Final line search alpha, max atom move = 1 4.75852e-08 Iterations, force evaluations = 620 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2499 | 6.2499 | 6.2499 | 0.0 | 91.96 Neigh | 0.004647 | 0.004647 | 0.004647 | 0.0 | 0.07 Comm | 0.13098 | 0.13098 | 0.13098 | 0.0 | 1.93 Output | 0.016533 | 0.016533 | 0.016533 | 0.0 | 0.24 Modify | 0.0015907 | 0.0015907 | 0.0015907 | 0.0 | 0.02 Other | | 0.3928 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057335 -3.2244659 -3.2244659 8.3432497 -0.34608309 0.2638577 25.111974 -3.2244659 0 1057400 -3.2247135 -3.2247135 -0.80869126 -0.13826437 -1.3808973 -0.90691211 -3.2247135 0 1057500 -3.2247187 -3.2247187 0.33632049 0.28197683 0.26668926 0.46029537 -3.2247187 0 1057600 -3.224719 -3.224719 -0.094017904 -0.12301692 -0.075849031 -0.08318776 -3.224719 0 1057700 -3.224719 -3.224719 -0.0093083127 0.0081475044 -0.060911867 0.024839424 -3.224719 0 1057800 -3.224719 -3.224719 -0.0013887004 -0.0010876277 0.0010385948 -0.0041170684 -3.224719 0 1057900 -3.224719 -3.224719 -0.00015455129 0.00011086296 -0.00029218182 -0.00028233501 -3.224719 0 1057903 -3.224719 -3.224719 9.4792512e-05 -6.3347305e-05 0.00017912297 0.00016860187 -3.224719 0 Loop time of 6.24085 on 1 procs for 568 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 = -3.2244659328 -3.22471903913 -3.22471903913 Force two-norm initial, final = 0.0374834 3.97978e-07 Force max component initial, final = 0.0361879 2.58237e-07 Final line search alpha, max atom move = 1 2.58237e-07 Iterations, force evaluations = 568 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4911 | 5.4911 | 5.4911 | 0.0 | 87.99 Neigh | 0.071371 | 0.071371 | 0.071371 | 0.0 | 1.14 Comm | 0.16107 | 0.16107 | 0.16107 | 0.0 | 2.58 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0014706 | 0.0014706 | 0.0014706 | 0.0 | 0.02 Other | | 0.5156 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 1057903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057903 -3.221952 -3.221952 8.6940823 -0.99235554 0.64315531 26.431447 -3.221952 0 1058000 -3.2222277 -3.2222277 -0.094588108 -0.13693985 -0.11602699 -0.030797477 -3.2222277 0 1058100 -3.2222279 -3.2222279 0.10086827 0.051136711 0.077423499 0.17404459 -3.2222279 0 1058200 -3.222228 -3.222228 -0.0088002318 0.0084797873 0.015002926 -0.049883409 -3.222228 0 1058300 -3.222228 -3.222228 0.0021451107 -0.0037251345 0.00059054131 0.0095699252 -3.222228 0 1058400 -3.222228 -3.222228 -0.00013707002 5.3624668e-05 -0.00030187829 -0.00016295645 -3.222228 0 1058500 -3.222228 -3.222228 -8.4307446e-06 -1.8882227e-05 -8.9684882e-06 2.5584814e-06 -3.222228 0 1058600 -3.222228 -3.222228 2.1813724e-08 1.0672404e-07 -4.9729845e-08 8.4469823e-09 -3.222228 0 1058607 -3.222228 -3.222228 -4.2898946e-08 -1.0829196e-07 -9.043319e-08 7.0028315e-08 -3.222228 0 Loop time of 7.73466 on 1 procs for 704 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 = -3.22195197743 -3.22222800321 -3.22222800321 Force two-norm initial, final = 0.0394654 3.07331e-10 Force max component initial, final = 0.0381075 1.5623e-10 Final line search alpha, max atom move = 0.5 7.81149e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0479 | 7.0479 | 7.0479 | 0.0 | 91.12 Neigh | 0.020209 | 0.020209 | 0.020209 | 0.0 | 0.26 Comm | 0.17223 | 0.17223 | 0.17223 | 0.0 | 2.23 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0018373 | 0.0018373 | 0.0018373 | 0.0 | 0.02 Other | | 0.4922 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1058607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058607 -3.2196342 -3.2196342 8.3496375 -1.3561581 0.81057712 25.594494 -3.2196342 0 1058700 -3.2198908 -3.2198908 -0.22465957 -0.21486582 0.62072566 -1.0798386 -3.2198908 0 1058800 -3.2198918 -3.2198918 0.070523078 0.051395347 0.039247942 0.12092594 -3.2198918 0 1058900 -3.2198919 -3.2198919 -0.05024837 -0.042830394 -0.061158147 -0.04675657 -3.2198919 0 1059000 -3.219892 -3.219892 0.0032659067 -0.042949074 -0.033650623 0.086397418 -3.219892 0 1059100 -3.219892 -3.219892 -0.0013561504 -0.0010159971 -0.0011935647 -0.0018588894 -3.219892 0 1059200 -3.219892 -3.219892 3.4030105e-05 5.1547816e-05 6.511704e-05 -1.4574539e-05 -3.219892 0 1059300 -3.219892 -3.219892 8.3138015e-06 3.5859421e-06 1.887058e-06 1.9468404e-05 -3.219892 0 1059313 -3.219892 -3.219892 -1.7129259e-09 -4.8916974e-08 5.0700638e-08 -6.9224412e-09 -3.219892 0 Loop time of 7.77016 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2196342404 -3.21989196267 -3.21989196267 Force two-norm initial, final = 0.0382311 1.47485e-09 Force max component initial, final = 0.03692 3.71717e-10 Final line search alpha, max atom move = 0.5 1.85859e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0316 | 7.0316 | 7.0316 | 0.0 | 90.50 Neigh | 0.019357 | 0.019357 | 0.019357 | 0.0 | 0.25 Comm | 0.13135 | 0.13135 | 0.13135 | 0.0 | 1.69 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 0.02 Other | | 0.5856 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059313 -3.2207222 -3.2207222 -2.7689899 -0.59618135 0.7231277 -8.433916 -3.2207222 0 1059400 -3.2207549 -3.2207549 0.0071702531 0.11490735 0.0086733137 -0.1020699 -3.2207549 0 1059500 -3.2207552 -3.2207552 0.095654548 0.037485389 0.017159756 0.2323185 -3.2207552 0 1059600 -3.2207552 -3.2207552 -0.021406011 -0.022783287 -0.024938789 -0.016495957 -3.2207552 0 1059700 -3.2207552 -3.2207552 0.0067693052 -0.01069649 0.007827382 0.023177023 -3.2207552 0 1059741 -3.2207552 -3.2207552 0.00033886613 -4.405721e-06 0.00097036467 5.063945e-05 -3.2207552 0 Loop time of 4.69783 on 1 procs for 428 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22072218974 -3.22075520464 -3.22075520464 Force two-norm initial, final = 0.0126453 1.58842e-06 Force max component initial, final = 0.0121723 1.40018e-06 Final line search alpha, max atom move = 1 1.40018e-06 Iterations, force evaluations = 428 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2431 | 4.2431 | 4.2431 | 0.0 | 90.32 Neigh | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.03 Comm | 0.071831 | 0.071831 | 0.071831 | 0.0 | 1.53 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.017358 | 0.017358 | 0.017358 | 0.0 | 0.37 Other | | 0.3638 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059741 -3.2184722 -3.2184722 7.4759782 -1.630446 1.0574709 23.00091 -3.2184722 0 1059800 -3.2186739 -3.2186739 -1.6847974 -1.4571391 -1.1545964 -2.4426567 -3.2186739 0 1059900 -3.2186802 -3.2186802 0.12692193 0.15565441 0.32123465 -0.096123277 -3.2186802 0 1060000 -3.2186812 -3.2186812 0.038823785 0.11040624 -0.1369437 0.14300881 -3.2186812 0 1060100 -3.2186816 -3.2186816 0.13655358 0.29486424 0.049855126 0.064941364 -3.2186816 0 1060200 -3.2186818 -3.2186818 0.0010723053 0.0021697071 0.0013448265 -0.0002976176 -3.2186818 0 1060300 -3.2186818 -3.2186818 -1.14333e-05 -7.1292321e-05 0.00020649961 -0.00016950719 -3.2186818 0 1060400 -3.2186818 -3.2186818 2.903343e-06 -4.8016266e-05 9.2322113e-05 -3.5595818e-05 -3.2186818 0 1060431 -3.2186818 -3.2186818 -1.2400656e-06 -3.2851214e-06 2.5687321e-06 -3.0038075e-06 -3.2186818 0 Loop time of 7.59097 on 1 procs for 690 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 = -3.21847220386 -3.21868175064 -3.21868175064 Force two-norm initial, final = 0.0344013 8.61387e-09 Force max component initial, final = 0.0331896 4.743e-09 Final line search alpha, max atom move = 0.5 2.3715e-09 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8478 | 6.8478 | 6.8478 | 0.0 | 90.21 Neigh | 0.043612 | 0.043612 | 0.043612 | 0.0 | 0.57 Comm | 0.15123 | 0.15123 | 0.15123 | 0.0 | 1.99 Output | 0.016575 | 0.016575 | 0.016575 | 0.0 | 0.22 Modify | 0.0017564 | 0.0017564 | 0.0017564 | 0.0 | 0.02 Other | | 0.53 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 1060431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060431 -3.2167295 -3.2167295 6.5451158 -1.571105 0.95388634 20.252566 -3.2167295 0 1060500 -3.21689 -3.21689 0.058807568 -0.059856817 0.36341107 -0.12713155 -3.21689 0 1060600 -3.2168934 -3.2168934 0.029699533 0.023865687 0.060220948 0.0050119639 -3.2168934 0 1060700 -3.2168934 -3.2168934 -0.010886332 0.040702557 -0.017040185 -0.056321369 -3.2168934 0 1060800 -3.2168934 -3.2168934 -0.0011066099 -0.0025123242 -0.0016812557 0.00087375031 -3.2168934 0 1060900 -3.2168934 -3.2168934 -0.00012801594 -6.6481827e-07 1.818948e-05 -0.00040157247 -3.2168934 0 1060936 -3.2168934 -3.2168934 0.00058601087 9.5821904e-05 0.00035947511 0.0013027356 -3.2168934 0 Loop time of 5.55866 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21672950973 -3.21689341399 -3.21689341399 Force two-norm initial, final = 0.0302976 1.97815e-06 Force max component initial, final = 0.029238 1.88071e-06 Final line search alpha, max atom move = 1 1.88071e-06 Iterations, force evaluations = 505 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8995 | 4.8995 | 4.8995 | 0.0 | 88.14 Neigh | 0.055029 | 0.055029 | 0.055029 | 0.0 | 0.99 Comm | 0.14134 | 0.14134 | 0.14134 | 0.0 | 2.54 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 0.02 Other | | 0.4612 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 1060936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060936 -3.2152924 -3.2152924 5.5015385 -1.3839198 0.81466262 17.073873 -3.2152924 0 1061000 -3.2154094 -3.2154094 0.25377163 -0.16167206 -0.18174413 1.1047311 -3.2154094 0 1061100 -3.2154103 -3.2154103 0.021540876 0.025528545 0.018947949 0.020146133 -3.2154103 0 1061200 -3.2154104 -3.2154104 0.0095978629 0.04693315 0.048358485 -0.066498046 -3.2154104 0 1061300 -3.2154104 -3.2154104 0.00010145103 0.0012255443 -0.00065540201 -0.00026578917 -3.2154104 0 1061378 -3.2154104 -3.2154104 1.0377731e-06 2.7070525e-06 1.0880008e-05 -1.0473741e-05 -3.2154104 0 Loop time of 4.81837 on 1 procs for 442 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 = -3.2152924187 -3.21541037839 -3.21541037839 Force two-norm initial, final = 0.0255431 7.37502e-08 Force max component initial, final = 0.02466 1.57196e-08 Final line search alpha, max atom move = 0.5 7.85978e-09 Iterations, force evaluations = 442 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3261 | 4.3261 | 4.3261 | 0.0 | 89.78 Neigh | 0.004776 | 0.004776 | 0.004776 | 0.0 | 0.10 Comm | 0.089027 | 0.089027 | 0.089027 | 0.0 | 1.85 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.02 Other | | 0.3973 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061378 -3.2141537 -3.2141537 4.4080135 -1.1540669 0.64900027 13.729107 -3.2141537 0 1061400 -3.2142235 -3.2142235 1.295307 1.3716401 -0.069242376 2.5835232 -3.2142235 0 1061500 -3.2142308 -3.2142308 -0.10290877 -0.12975323 -0.032277359 -0.14669572 -3.2142308 0 1061600 -3.2142311 -3.2142311 -0.026751633 -0.0062433896 -0.048599131 -0.025412379 -3.2142311 0 1061700 -3.2142311 -3.2142311 -0.021279072 -0.021472986 -0.03537629 -0.0069879412 -3.2142311 0 1061800 -3.2142311 -3.2142311 -0.00044642878 -0.00053642919 -0.00036431926 -0.00043853787 -3.2142311 0 1061900 -3.2142311 -3.2142311 9.2300304e-06 2.7438258e-05 1.7374687e-05 -1.7122854e-05 -3.2142311 0 1062000 -3.2142311 -3.2142311 1.0286871e-07 1.2469695e-07 4.2035597e-08 1.4187359e-07 -3.2142311 0 1062018 -3.2142311 -3.2142311 -1.6911236e-09 -3.1444514e-09 -4.0870494e-09 2.1581301e-09 -3.2142311 0 Loop time of 6.92655 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21415365169 -3.21423111395 -3.21423111395 Force two-norm initial, final = 0.0205399 1.37201e-11 Force max component initial, final = 0.0198368 5.90697e-12 Final line search alpha, max atom move = 1 5.90697e-12 Iterations, force evaluations = 640 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.31 | 6.31 | 6.31 | 0.0 | 91.10 Neigh | 0.0047531 | 0.0047531 | 0.0047531 | 0.0 | 0.07 Comm | 0.10255 | 0.10255 | 0.10255 | 0.0 | 1.48 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.017626 | 0.017626 | 0.017626 | 0.0 | 0.25 Other | | 0.4914 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4912 ave 4912 max 4912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062018 -3.2132996 -3.2132996 3.3320998 -0.87879436 0.48772928 10.387365 -3.2132996 0 1062100 -3.213343 -3.213343 -1.033739 -0.94604602 -1.1233607 -1.0318103 -3.213343 0 1062200 -3.2133446 -3.2133446 -0.094790793 -0.064326535 -0.062982155 -0.15706369 -3.2133446 0 1062300 -3.2133446 -3.2133446 -0.0052814225 0.0026148192 0.0074763472 -0.025935434 -3.2133446 0 1062400 -3.2133446 -3.2133446 0.019011026 -0.002972969 -0.013450883 0.073456928 -3.2133446 0 1062500 -3.2133447 -3.2133447 0.0016824267 -0.0024173865 0.0054284342 0.0020362323 -3.2133447 0 1062600 -3.2133447 -3.2133447 0.00018530988 0.00031487135 0.0003946446 -0.00015358629 -3.2133447 0 1062700 -3.2133447 -3.2133447 5.8898709e-06 1.4789742e-05 -3.2603763e-07 3.2059085e-06 -3.2133447 0 1062725 -3.2133447 -3.2133447 1.8009248e-08 5.9596427e-08 2.3406032e-08 -2.8974714e-08 -3.2133447 0 Loop time of 7.71178 on 1 procs for 707 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 = -3.2132995546 -3.21334465176 -3.21334465176 Force two-norm initial, final = 0.0155387 1.04128e-09 Force max component initial, final = 0.0150132 2.4782e-10 Final line search alpha, max atom move = 0.5 1.2391e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9834 | 6.9834 | 6.9834 | 0.0 | 90.55 Neigh | 0.019458 | 0.019458 | 0.019458 | 0.0 | 0.25 Comm | 0.15123 | 0.15123 | 0.15123 | 0.0 | 1.96 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0017297 | 0.0017297 | 0.0017297 | 0.0 | 0.02 Other | | 0.5557 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062725 -3.2127166 -3.2127166 2.2814118 -0.60988795 0.33705843 7.1170649 -3.2127166 0 1062800 -3.2127377 -3.2127377 -0.44384116 -0.19478702 -0.81248126 -0.32425521 -3.2127377 0 1062900 -3.2127381 -3.2127381 0.032300275 -0.012394696 0.060306213 0.048989307 -3.2127381 0 1063000 -3.2127381 -3.2127381 -0.0020345198 -0.0065641422 0.011134185 -0.010673602 -3.2127381 0 1063100 -3.2127381 -3.2127381 -0.00068490666 -0.0013150472 0.00058089217 -0.0013205649 -3.2127381 0 1063200 -3.2127381 -3.2127381 -0.00022402844 -0.00037490923 0.00014456953 -0.00044174562 -3.2127381 0 1063288 -3.2127381 -3.2127381 -6.2610796e-05 -6.1116993e-05 -1.2745189e-05 -0.00011397021 -3.2127381 0 Loop time of 6.10466 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21271658241 -3.21273813467 -3.21273813467 Force two-norm initial, final = 0.0106467 2.28492e-07 Force max component initial, final = 0.0102891 1.64767e-07 Final line search alpha, max atom move = 1 1.64767e-07 Iterations, force evaluations = 563 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5053 | 5.5053 | 5.5053 | 0.0 | 90.18 Neigh | 0.0031719 | 0.0031719 | 0.0031719 | 0.0 | 0.05 Comm | 0.11093 | 0.11093 | 0.11093 | 0.0 | 1.82 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.02 Other | | 0.4837 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063288 -3.2123939 -3.2123939 1.2708657 -0.33517431 0.18704362 3.9607277 -3.2123939 0 1063300 -3.2123992 -3.2123992 -1.2496966 -1.7657888 -1.2459234 -0.73737759 -3.2123992 0 1063400 -3.2124007 -3.2124007 0.01888101 0.018119534 0.042763565 -0.0042400704 -3.2124007 0 1063500 -3.2124007 -3.2124007 -0.00065055672 -0.00084008417 -0.00098619911 -0.00012538688 -3.2124007 0 1063600 -3.2124007 -3.2124007 2.718812e-06 1.5375472e-05 5.5756617e-06 -1.2794698e-05 -3.2124007 0 1063643 -3.2124007 -3.2124007 -5.7428643e-08 -1.6140103e-07 -7.2427258e-10 -1.0160629e-08 -3.2124007 0 Loop time of 3.84485 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 = -3.21239390632 -3.21240066695 -3.21240066695 Force two-norm initial, final = 0.00592307 1.22198e-08 Force max component initial, final = 0.005727 2.84798e-09 Final line search alpha, max atom move = 0.5 1.42399e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4908 | 3.4908 | 3.4908 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071358 | 0.071358 | 0.071358 | 0.0 | 1.86 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.02 Other | | 0.2817 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063643 -3.2123252 -3.2123252 0.27686734 -0.072744902 0.036092196 0.86725474 -3.2123252 0 1063700 -3.2123255 -3.2123255 0.0057422951 0.10026399 -0.042914943 -0.040122164 -3.2123255 0 1063800 -3.2123256 -3.2123256 -0.00048174994 -0.020389363 0.045130264 -0.026186152 -3.2123256 0 1063900 -3.2123256 -3.2123256 -8.3774999e-05 0.0061936032 -0.00045931565 -0.0059856125 -3.2123256 0 1064000 -3.2123256 -3.2123256 -1.779703e-07 -0.00022870174 2.3883781e-05 0.00020428405 -3.2123256 0 1064074 -3.2123256 -3.2123256 2.3631587e-05 -9.7499203e-06 7.5272183e-05 5.3724995e-06 -3.2123256 0 Loop time of 4.61484 on 1 procs for 431 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 = -3.21232522914 -3.21232556176 -3.21232556176 Force two-norm initial, final = 0.00129694 3.92666e-07 Force max component initial, final = 0.00125413 1.08853e-07 Final line search alpha, max atom move = 0.5 5.44263e-08 Iterations, force evaluations = 431 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1129 | 4.1129 | 4.1129 | 0.0 | 89.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11951 | 0.11951 | 0.11951 | 0.0 | 2.59 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.017252 | 0.017252 | 0.017252 | 0.0 | 0.37 Other | | 0.365 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064074 -3.2125095 -3.2125095 -0.68369985 0.17890242 -0.097856792 -2.1321452 -3.2125095 0 1064100 -3.2125113 -3.2125113 0.0047197917 0.0021509137 -0.10381423 0.11582269 -3.2125113 0 1064200 -3.2125115 -3.2125115 0.0048085556 0.00078975952 0.0081786936 0.0054572137 -3.2125115 0 1064300 -3.2125115 -3.2125115 -0.0018316315 -0.0027553964 -0.0010524718 -0.0016870262 -3.2125115 0 1064400 -3.2125115 -3.2125115 4.95405e-05 4.4045004e-05 5.9503685e-05 4.5072809e-05 -3.2125115 0 1064429 -3.2125115 -3.2125115 -2.8242466e-07 -2.6767629e-07 -3.4974026e-07 -2.2985742e-07 -3.2125115 0 Loop time of 3.85131 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 = -3.21250948088 -3.21251150735 -3.21251150735 Force two-norm initial, final = 0.00318778 4.7376e-09 Force max component initial, final = 0.00308334 1.15972e-09 Final line search alpha, max atom move = 0.5 5.79859e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4616 | 3.4616 | 3.4616 | 0.0 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050665 | 0.050665 | 0.050665 | 0.0 | 1.32 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.02 Other | | 0.3381 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064429 -3.2129505 -3.2129505 -1.6222641 0.42659156 -0.23983915 -5.0535448 -3.2129505 0 1064500 -3.2129615 -3.2129615 0.037488689 0.1772058 -0.119544 0.054804262 -3.2129615 0 1064600 -3.2129621 -3.2129621 -0.021575747 0.005631234 0.014075261 -0.084433736 -3.2129621 0 1064700 -3.2129621 -3.2129621 -0.030283249 -0.03608764 -0.0057935235 -0.048968582 -3.2129621 0 1064800 -3.2129621 -3.2129621 -0.015924136 -0.0076869041 -0.024276869 -0.015808634 -3.2129621 0 1064900 -3.2129621 -3.2129621 0.0038272114 0.007174685 0.0005956548 0.0037112943 -3.2129621 0 1065000 -3.2129621 -3.2129621 -6.6237039e-05 -0.00059588298 0.00012128994 0.00027588193 -3.2129621 0 1065100 -3.2129621 -3.2129621 3.3775306e-05 -9.4882025e-05 0.00030474331 -0.00010853537 -3.2129621 0 1065133 -3.2129621 -3.2129621 -3.1104798e-05 -0.00010320516 3.7675719e-05 -2.7784953e-05 -3.2129621 0 Loop time of 7.63614 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 = -3.21295047456 -3.21296210148 -3.21296210148 Force two-norm initial, final = 0.007558 2.27597e-07 Force max component initial, final = 0.00730765 1.49219e-07 Final line search alpha, max atom move = 0.5 7.46094e-08 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0266 | 7.0266 | 7.0266 | 0.0 | 92.02 Neigh | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 0.02 Comm | 0.17073 | 0.17073 | 0.17073 | 0.0 | 2.24 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.017834 | 0.017834 | 0.017834 | 0.0 | 0.23 Other | | 0.4191 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065133 -3.2136568 -3.2136568 -2.5471501 0.65130149 -0.37205294 -7.9206988 -3.2136568 0 1065200 -3.213685 -3.213685 0.25203777 0.65498183 0.072737703 0.028393785 -3.213685 0 1065300 -3.2136858 -3.2136858 0.00089492511 -0.0098184356 0.023921585 -0.011418374 -3.2136858 0 1065400 -3.2136858 -3.2136858 -0.0012161587 -0.0016010154 -0.0080898973 0.0060424365 -3.2136858 0 1065500 -3.2136858 -3.2136858 -0.00053231418 -0.00081470244 -0.00014520729 -0.00063703281 -3.2136858 0 1065514 -3.2136858 -3.2136858 5.9073481e-05 0.00012379915 2.239088e-05 3.1030408e-05 -3.2136858 0 Loop time of 4.16261 on 1 procs for 381 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 = -3.21365676097 -3.21368582123 -3.21368582123 Force two-norm initial, final = 0.011845 2.46515e-07 Force max component initial, final = 0.0114522 1.78957e-07 Final line search alpha, max atom move = 0.5 8.94783e-08 Iterations, force evaluations = 381 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6997 | 3.6997 | 3.6997 | 0.0 | 88.88 Neigh | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.04 Comm | 0.068923 | 0.068923 | 0.068923 | 0.0 | 1.66 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.02 Other | | 0.3914 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065514 -3.2146408 -3.2146408 -3.4696742 0.85062198 -0.50565539 -10.753989 -3.2146408 0 1065600 -3.2146931 -3.2146931 0.026065093 -0.0028512679 0.24467297 -0.16362643 -3.2146931 0 1065700 -3.2146946 -3.2146946 0.025356794 0.07266523 0.070782321 -0.067377168 -3.2146946 0 1065800 -3.2146949 -3.2146949 0.020762651 0.17152974 -0.020188976 -0.089052806 -3.2146949 0 1065900 -3.2146951 -3.2146951 -0.12709783 -0.12820937 -0.1856043 -0.067479838 -3.2146951 0 1066000 -3.2146951 -3.2146951 0.0021513596 0.0043569611 0.0023227182 -0.00022560059 -3.2146951 0 1066025 -3.2146951 -3.2146951 0.00019145091 0.00015730083 0.00018027991 0.000236772 -3.2146951 0 Loop time of 5.62891 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21464080674 -3.21469511805 -3.21469511805 Force two-norm initial, final = 0.0160785 5.94174e-07 Force max component initial, final = 0.0155455 3.42264e-07 Final line search alpha, max atom move = 1 3.42264e-07 Iterations, force evaluations = 511 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0313 | 5.0313 | 5.0313 | 0.0 | 89.38 Neigh | 0.0016279 | 0.0016279 | 0.0016279 | 0.0 | 0.03 Comm | 0.17388 | 0.17388 | 0.17388 | 0.0 | 3.09 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.017491 | 0.017491 | 0.017491 | 0.0 | 0.31 Other | | 0.4045 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066025 -3.2159155 -3.2159155 -4.365487 1.0319291 -0.64106465 -13.487326 -3.2159155 0 1066100 -3.2159997 -3.2159997 -0.31047283 -0.8318322 0.75525525 -0.85484155 -3.2159997 0 1066200 -3.2160021 -3.2160021 0.099351003 0.11026797 0.040758385 0.14702666 -3.2160021 0 1066300 -3.2160022 -3.2160022 0.01538517 0.021977048 -0.012914698 0.037093161 -3.2160022 0 1066400 -3.2160022 -3.2160022 -0.0080413407 -0.015091497 -0.033265544 0.024233019 -3.2160022 0 1066500 -3.2160022 -3.2160022 0.0020656524 0.001911595 0.0026567545 0.0016286077 -3.2160022 0 1066600 -3.2160022 -3.2160022 3.5596178e-08 -3.9241185e-07 3.6914877e-06 -3.1922873e-06 -3.2160022 0 1066681 -3.2160022 -3.2160022 1.2834353e-08 1.0944342e-08 1.9103994e-08 8.4547228e-09 -3.2160022 0 Loop time of 7.17579 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21591550839 -3.21600224533 -3.21600224533 Force two-norm initial, final = 0.020165 4.30295e-11 Force max component initial, final = 0.0194912 2.75994e-11 Final line search alpha, max atom move = 1 2.75994e-11 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5503 | 6.5503 | 6.5503 | 0.0 | 91.28 Neigh | 0.001605 | 0.001605 | 0.001605 | 0.0 | 0.02 Comm | 0.083246 | 0.083246 | 0.083246 | 0.0 | 1.16 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.02 Other | | 0.5389 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066681 -3.2174904 -3.2174904 -5.2259133 1.176682 -0.76674368 -16.087678 -3.2174904 0 1066700 -3.2175965 -3.2175965 -1.7210567 -3.0082096 -1.5985276 -0.556433 -3.2175965 0 1066800 -3.2176151 -3.2176151 -0.29393006 -0.081536373 -0.86228277 0.062028957 -3.2176151 0 1066900 -3.2176154 -3.2176154 0.071170906 0.028980437 0.09236006 0.092172222 -3.2176154 0 1067000 -3.2176155 -3.2176155 -0.0036413288 -0.017893791 0.011165783 -0.0041959787 -3.2176155 0 1067100 -3.2176155 -3.2176155 0.00072207127 0.0043970554 7.3108491e-05 -0.0023039501 -3.2176155 0 1067196 -3.2176155 -3.2176155 0.00023738512 0.00035692004 0.00021452462 0.00014071069 -3.2176155 0 Loop time of 5.6204 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21749043054 -3.21761545843 -3.21761545843 Force two-norm initial, final = 0.0240508 7.61756e-07 Force max component initial, final = 0.023241 5.15387e-07 Final line search alpha, max atom move = 1 5.15387e-07 Iterations, force evaluations = 515 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0649 | 5.0649 | 5.0649 | 0.0 | 90.12 Neigh | 0.0015869 | 0.0015869 | 0.0015869 | 0.0 | 0.03 Comm | 0.1978 | 0.1978 | 0.1978 | 0.0 | 3.52 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.02 Other | | 0.3547 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067196 -3.2193632 -3.2193632 -5.9968802 1.2593095 -0.8514271 -18.398523 -3.2193632 0 1067200 -3.2194635 -3.2194635 -9.1542849 -13.209214 0.32667184 -14.580313 -3.2194635 0 1067300 -3.2195235 -3.2195235 -0.27852782 0.11670236 -0.71673601 -0.2355498 -3.2195235 0 1067400 -3.2195285 -3.2195285 -0.077342458 -0.18739662 -0.026072036 -0.018558723 -3.2195285 0 1067500 -3.2195287 -3.2195287 -0.021929666 -0.040203254 0.01315202 -0.038737764 -3.2195287 0 1067600 -3.2195288 -3.2195288 -0.0020623904 -0.030574351 -0.0084224383 0.032809618 -3.2195288 0 1067700 -3.2195288 -3.2195288 -0.00037172915 -0.00044674159 -0.00038458764 -0.00028385823 -3.2195288 0 1067800 -3.2195288 -3.2195288 -5.8125555e-05 -0.00026342339 -0.00017507991 0.00026412663 -3.2195288 0 1067900 -3.2195288 -3.2195288 3.6409506e-07 2.3299871e-06 -1.3583986e-06 1.2069664e-07 -3.2195288 0 Loop time of 7.77703 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 = -3.21936321821 -3.21952879976 -3.21952879976 Force two-norm initial, final = 0.0275019 6.11092e-09 Force max component initial, final = 0.0265683 3.36284e-09 Final line search alpha, max atom move = 0.5 1.68142e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9714 | 6.9714 | 6.9714 | 0.0 | 89.64 Neigh | 0.021031 | 0.021031 | 0.021031 | 0.0 | 0.27 Comm | 0.23732 | 0.23732 | 0.23732 | 0.0 | 3.05 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0018313 | 0.0018313 | 0.0018313 | 0.0 | 0.02 Other | | 0.5452 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1067900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067900 -3.2215053 -3.2215053 -6.6295915 1.2455418 -0.89747422 -20.236842 -3.2215053 0 1068000 -3.2217007 -3.2217007 -0.35904442 -0.85745246 0.91217323 -1.131854 -3.2217007 0 1068100 -3.2217069 -3.2217069 -0.23317864 -0.61511547 -0.069325476 -0.015094982 -3.2217069 0 1068200 -3.2217072 -3.2217072 0.026951309 0.0053353784 -0.056749903 0.13226845 -3.2217072 0 1068300 -3.2217073 -3.2217073 0.10369407 0.044809736 0.19020173 0.076070731 -3.2217073 0 1068400 -3.2217073 -3.2217073 0.0026466761 0.0022188418 0.0048593868 0.00086179968 -3.2217073 0 1068500 -3.2217073 -3.2217073 0.00015145956 0.00019143643 0.00015707902 0.00010586322 -3.2217073 0 1068600 -3.2217073 -3.2217073 9.0989695e-06 1.3650711e-05 5.195311e-06 8.4508862e-06 -3.2217073 0 1068612 -3.2217073 -3.2217073 5.3071391e-07 -1.1195421e-07 1.1662777e-06 5.3781822e-07 -3.2217073 0 Loop time of 7.92478 on 1 procs for 712 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 = -3.22150529388 -3.22170732594 -3.22170732594 Force two-norm initial, final = 0.0302413 2.08472e-09 Force max component initial, final = 0.0292094 1.68265e-09 Final line search alpha, max atom move = 0.5 8.41326e-10 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1383 | 7.1383 | 7.1383 | 0.0 | 90.08 Neigh | 0.0031481 | 0.0031481 | 0.0031481 | 0.0 | 0.04 Comm | 0.15676 | 0.15676 | 0.15676 | 0.0 | 1.98 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.038547 | 0.038547 | 0.038547 | 0.0 | 0.49 Other | | 0.5878 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068612 -3.2238414 -3.2238414 -6.97192 1.096373 -0.85086184 -21.161271 -3.2238414 0 1068700 -3.2240522 -3.2240522 0.50908807 1.6707197 -0.0093722184 -0.13408328 -3.2240522 0 1068800 -3.224063 -3.224063 -0.0083092276 -0.41195983 -0.16689481 0.55392696 -3.224063 0 1068900 -3.224064 -3.224064 -0.046715666 0.10114587 -0.16097904 -0.080313828 -3.224064 0 1069000 -3.2240642 -3.2240642 -0.055801632 -0.06082747 -0.037021531 -0.069555895 -3.2240642 0 1069100 -3.2240642 -3.2240642 0.0074129876 0.0016121321 -0.03776815 0.058394981 -3.2240642 0 1069200 -3.2240642 -3.2240642 0.024940237 0.026531125 0.048776187 -0.0004866005 -3.2240642 0 1069300 -3.2240642 -3.2240642 -0.005299867 -0.0024677524 -0.004169065 -0.0092627835 -3.2240642 0 1069400 -3.2240642 -3.2240642 0.0015296018 0.0025994967 0.00048553881 0.00150377 -3.2240642 0 1069464 -3.2240642 -3.2240642 9.2746468e-05 9.60783e-05 0.00013339698 4.8764129e-05 -3.2240642 0 Loop time of 9.48735 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22384141678 -3.22406419821 -3.22406419821 Force two-norm initial, final = 0.0316146 2.68643e-07 Force max component initial, final = 0.0305286 1.92363e-07 Final line search alpha, max atom move = 1 1.92363e-07 Iterations, force evaluations = 852 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5023 | 8.5023 | 8.5023 | 0.0 | 89.62 Neigh | 0.038034 | 0.038034 | 0.038034 | 0.0 | 0.40 Comm | 0.2497 | 0.2497 | 0.2497 | 0.0 | 2.63 Output | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.00 Modify | 0.034766 | 0.034766 | 0.034766 | 0.0 | 0.37 Other | | 0.6622 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 1069464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069464 -3.2262213 -3.2262213 -6.868818 0.76193447 -0.66277356 -20.705615 -3.2262213 0 1069500 -3.2264089 -3.2264089 0.52304115 1.8873229 0.48081247 -0.79901198 -3.2264089 0 1069600 -3.2264325 -3.2264325 0.35945466 0.74839597 -0.016097257 0.34606528 -3.2264325 0 1069700 -3.2264351 -3.2264351 -0.030703558 -0.19679226 0.1589274 -0.054245816 -3.2264351 0 1069800 -3.2264352 -3.2264352 0.05034069 0.046975729 0.02114397 0.08290237 -3.2264352 0 1069900 -3.2264352 -3.2264352 -0.019063598 -0.046239579 -0.020878155 0.0099269407 -3.2264352 0 1070000 -3.2264352 -3.2264352 -5.8278866e-05 4.0896391e-05 -0.00017792378 -3.7809213e-05 -3.2264352 0 1070100 -3.2264352 -3.2264352 -2.9711218e-06 -6.5838502e-08 1.2565478e-08 -8.8600924e-06 -3.2264352 0 1070117 -3.2264352 -3.2264352 7.5960066e-06 8.6168934e-06 -3.0234953e-06 1.7194622e-05 -3.2264352 0 Loop time of 7.27192 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22622127058 -3.22643524193 -3.22643524193 Force two-norm initial, final = 0.0309213 2.84822e-08 Force max component initial, final = 0.0298563 2.47953e-08 Final line search alpha, max atom move = 1 2.47953e-08 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5526 | 6.5526 | 6.5526 | 0.0 | 90.11 Neigh | 0.022583 | 0.022583 | 0.022583 | 0.0 | 0.31 Comm | 0.11683 | 0.11683 | 0.11683 | 0.0 | 1.61 Output | 0.016612 | 0.016612 | 0.016612 | 0.0 | 0.23 Modify | 0.0016627 | 0.0016627 | 0.0016627 | 0.0 | 0.02 Other | | 0.5617 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070117 -3.2283992 -3.2283992 -6.128181 0.19432033 -0.2777905 -18.301073 -3.2283992 0 1070200 -3.2285647 -3.2285647 0.1592981 0.19627149 0.23599638 0.045626447 -3.2285647 0 1070300 -3.2285652 -3.2285652 -0.028433806 -0.067760753 0.0046228104 -0.022163477 -3.2285652 0 1070400 -3.2285652 -3.2285652 -0.0010890991 -0.00162314 -0.0014021833 -0.00024197387 -3.2285652 0 1070472 -3.2285652 -3.2285652 -9.3107981e-08 -2.16462e-06 1.346667e-06 5.3862904e-07 -3.2285652 0 Loop time of 3.93792 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 = -3.22839919859 -3.22856522389 -3.22856522389 Force two-norm initial, final = 0.0273171 1.00908e-07 Force max component initial, final = 0.0263767 2.01514e-08 Final line search alpha, max atom move = 0.5 1.00757e-08 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6112 | 3.6112 | 3.6112 | 0.0 | 91.70 Neigh | 0.019476 | 0.019476 | 0.019476 | 0.0 | 0.49 Comm | 0.051867 | 0.051867 | 0.051867 | 0.0 | 1.32 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.02 Other | | 0.2544 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070472 -3.2300494 -3.2300494 -4.5641905 -0.58542102 0.35358702 -13.460737 -3.2300494 0 1070500 -3.2301309 -3.2301309 -0.36547708 -0.5885206 -0.34702307 -0.16088757 -3.2301309 0 1070600 -3.2301376 -3.2301376 -0.026312916 0.070948064 -0.27046659 0.12057978 -3.2301376 0 1070700 -3.2301377 -3.2301377 0.0021623944 0.012721576 0.00061520225 -0.0068495948 -3.2301377 0 1070800 -3.2301377 -3.2301377 -0.0053370274 0.0021542565 -0.019958139 0.0017928003 -3.2301377 0 1070900 -3.2301377 -3.2301377 -0.00031861176 -0.00068177808 -0.0015352881 0.0012612309 -3.2301377 0 1071000 -3.2301377 -3.2301377 0.00016565616 0.0003799051 0.00012023814 -3.1747747e-06 -3.2301377 0 1071100 -3.2301377 -3.2301377 -0.00010975261 -0.00010819963 -7.4434469e-05 -0.00014662373 -3.2301377 0 1071176 -3.2301377 -3.2301377 3.3130072e-07 -4.9266886e-06 3.1056422e-06 2.8149486e-06 -3.2301377 0 Loop time of 7.76388 on 1 procs for 704 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 = -3.23004938607 -3.23013767662 -3.23013767662 Force two-norm initial, final = 0.0201234 1.07627e-08 Force max component initial, final = 0.0193928 7.09538e-09 Final line search alpha, max atom move = 0.5 3.54769e-09 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0244 | 7.0244 | 7.0244 | 0.0 | 90.48 Neigh | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.02 Comm | 0.2004 | 0.2004 | 0.2004 | 0.0 | 2.58 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.017869 | 0.017869 | 0.017869 | 0.0 | 0.23 Other | | 0.5193 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071176 -3.2308545 -3.2308545 -2.2202407 -1.4912108 1.1783859 -6.3478971 -3.2308545 0 1071200 -3.230872 -3.230872 0.32871124 0.18858083 0.74566123 0.051891666 -3.230872 0 1071300 -3.2308735 -3.2308735 0.072380625 0.038399343 0.087229072 0.09151346 -3.2308735 0 1071400 -3.2308736 -3.2308736 0.015430775 0.070988029 -0.038085859 0.013390153 -3.2308736 0 1071500 -3.2308736 -3.2308736 -0.014017693 -0.0236249 -0.0037211011 -0.014707078 -3.2308736 0 1071600 -3.2308736 -3.2308736 -0.00017700257 -0.00043071407 -8.0638645e-05 -1.9654989e-05 -3.2308736 0 1071700 -3.2308736 -3.2308736 -0.0001459508 0.00024251197 0.0001822078 -0.00086257217 -3.2308736 0 1071800 -3.2308736 -3.2308736 -8.4857367e-05 2.4724017e-06 -0.00032223914 6.5194635e-05 -3.2308736 0 1071888 -3.2308736 -3.2308736 9.7034438e-08 1.1772262e-07 -8.3380808e-09 1.8171877e-07 -3.2308736 0 Loop time of 7.79014 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 = -3.2308544827 -3.23087361623 -3.23087361623 Force two-norm initial, final = 0.00987088 2.48314e-08 Force max component initial, final = 0.00914286 6.5952e-09 Final line search alpha, max atom move = 0.5 3.2976e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1052 | 7.1052 | 7.1052 | 0.0 | 91.21 Neigh | 0.001585 | 0.001585 | 0.001585 | 0.0 | 0.02 Comm | 0.19954 | 0.19954 | 0.19954 | 0.0 | 2.56 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 0.02 Other | | 0.4819 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071888 -3.2306623 -3.2306623 0.53040921 -2.360546 2.0538956 1.897878 -3.2306623 0 1071900 -3.230664 -3.230664 -0.20053217 -0.505969 0.194704 -0.2903315 -3.230664 0 1072000 -3.2306642 -3.2306642 -0.011629296 0.00096579194 -0.02802166 -0.0078320193 -3.2306642 0 1072100 -3.2306642 -3.2306642 0.0031306803 0.0040943834 0.00079207784 0.0045055796 -3.2306642 0 1072200 -3.2306642 -3.2306642 2.2103775e-05 -0.00010521339 0.00019967578 -2.8151065e-05 -3.2306642 0 1072244 -3.2306642 -3.2306642 -2.6690443e-08 -1.5334696e-08 7.1498409e-08 -1.3623504e-07 -3.2306642 0 Loop time of 3.89005 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 = -3.23066227143 -3.23066423345 -3.23066423345 Force two-norm initial, final = 0.00532422 8.98511e-09 Force max component initial, final = 0.00339946 1.96188e-09 Final line search alpha, max atom move = 0.5 9.80939e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5895 | 3.5895 | 3.5895 | 0.0 | 92.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018316 | 0.018316 | 0.018316 | 0.0 | 0.47 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.02 Other | | 0.2813 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25014 ave 25014 max 25014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25014 Ave neighs/atom = 215.638 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072244 -3.229588 -3.229588 3.1261709 -2.9879201 2.7500072 9.6164256 -3.229588 0 1072300 -3.2296282 -3.2296282 0.5385173 1.2536941 0.3245947 0.037263066 -3.2296282 0 1072400 -3.229629 -3.229629 -0.062495942 -0.10441744 -0.13835852 0.055288139 -3.229629 0 1072500 -3.229629 -3.229629 0.0021367604 0.0092294294 0.0038524955 -0.0066716437 -3.229629 0 1072600 -3.229629 -3.229629 -0.0038717916 -0.0029629853 -0.0063925511 -0.0022598385 -3.229629 0 1072700 -3.229629 -3.229629 0.00010337318 -0.00022777939 0.00034076555 0.00019713339 -3.229629 0 1072800 -3.229629 -3.229629 -6.1382968e-05 -1.5830041e-05 -0.00012011937 -4.8199494e-05 -3.229629 0 1072851 -3.229629 -3.229629 1.1336874e-05 1.6153923e-06 2.1286265e-05 1.1108964e-05 -3.229629 0 Loop time of 6.65008 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22958802155 -3.22962900437 -3.22962900437 Force two-norm initial, final = 0.0155072 3.50644e-08 Force max component initial, final = 0.0138492 3.06578e-08 Final line search alpha, max atom move = 1 3.06578e-08 Iterations, force evaluations = 607 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.948 | 5.948 | 5.948 | 0.0 | 89.44 Neigh | 0.019399 | 0.019399 | 0.019399 | 0.0 | 0.29 Comm | 0.14553 | 0.14553 | 0.14553 | 0.0 | 2.19 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.017692 | 0.017692 | 0.017692 | 0.0 | 0.27 Other | | 0.5192 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072851 -3.2279458 -3.2279458 4.9981272 -3.2983339 3.1116664 15.181049 -3.2279458 0 1072900 -3.2280409 -3.2280409 -0.58530945 -0.36011467 0.41998155 -1.8157952 -3.2280409 0 1073000 -3.2280438 -3.2280438 0.20569083 0.056663584 0.1680415 0.39236743 -3.2280438 0 1073100 -3.228044 -3.228044 -0.0067573641 0.037634872 -0.060139612 0.0022326468 -3.228044 0 1073200 -3.228044 -3.228044 -0.0016105112 0.0067756671 -0.00093944407 -0.010667757 -3.228044 0 1073300 -3.228044 -3.228044 -0.0022736785 0.00015042195 -0.0014320381 -0.0055394195 -3.228044 0 1073400 -3.228044 -3.228044 -0.001028534 -0.0001653354 -0.00098869593 -0.0019315706 -3.228044 0 1073500 -3.228044 -3.228044 -0.00010930516 -6.4213565e-05 -0.00013290809 -0.00013079384 -3.228044 0 1073557 -3.228044 -3.228044 -2.4857261e-08 -4.8227772e-08 -8.9238087e-08 6.2894078e-08 -3.228044 0 Loop time of 7.77975 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 = -3.22794582134 -3.22804400843 -3.22804400843 Force two-norm initial, final = 0.0235906 8.64744e-09 Force max component initial, final = 0.0218669 1.8255e-09 Final line search alpha, max atom move = 0.5 9.12749e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1348 | 7.1348 | 7.1348 | 0.0 | 91.71 Neigh | 0.004739 | 0.004739 | 0.004739 | 0.0 | 0.06 Comm | 0.19628 | 0.19628 | 0.19628 | 0.0 | 2.52 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0017431 | 0.0017431 | 0.0017431 | 0.0 | 0.02 Other | | 0.4419 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073557 -3.2260767 -3.2260767 5.9682673 -3.2778446 3.1311353 18.051511 -3.2260767 0 1073600 -3.2262042 -3.2262042 -0.32725648 -1.39095 0.49849209 -0.089311536 -3.2262042 0 1073700 -3.2262106 -3.2262106 0.086105776 -0.22315213 0.14846841 0.33300105 -3.2262106 0 1073800 -3.2262117 -3.2262117 0.094305983 0.13610447 -0.065704638 0.21251812 -3.2262117 0 1073900 -3.2262121 -3.2262121 -0.093211476 0.098318111 -0.19117278 -0.18677976 -3.2262121 0 1074000 -3.2262122 -3.2262122 0.0016056632 0.0051461749 0.00089642392 -0.0012256091 -3.2262122 0 1074100 -3.2262122 -3.2262122 -0.0016727053 -0.0020007168 -0.0023191321 -0.00069826701 -3.2262122 0 1074200 -3.2262122 -3.2262122 6.7168637e-05 7.4426656e-05 6.7346521e-05 5.9732736e-05 -3.2262122 0 1074300 -3.2262122 -3.2262122 -1.7188867e-05 -1.6539291e-05 -2.6442267e-05 -8.585045e-06 -3.2262122 0 1074400 -3.2262122 -3.2262122 2.0978861e-07 2.4247693e-07 4.7922146e-07 -9.2332566e-08 -3.2262122 0 1074500 -3.2262122 -3.2262122 1.7290246e-09 1.8820727e-10 -3.1658892e-09 8.1647557e-09 -3.2262122 0 1074598 -3.2262122 -3.2262122 6.067776e-11 3.1287137e-11 3.8667382e-12 1.4687941e-10 -3.2262122 0 Loop time of 11.5552 on 1 procs for 1041 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 = -3.22607665125 -3.22621221138 -3.22621221138 Force two-norm initial, final = 0.0277259 2.59597e-13 Force max component initial, final = 0.0260088 2.11612e-13 Final line search alpha, max atom move = 1 2.11612e-13 Iterations, force evaluations = 1041 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.32 | 10.32 | 10.32 | 0.0 | 89.31 Neigh | 0.038927 | 0.038927 | 0.038927 | 0.0 | 0.34 Comm | 0.29888 | 0.29888 | 0.29888 | 0.0 | 2.59 Output | 0.016727 | 0.016727 | 0.016727 | 0.0 | 0.14 Modify | 0.018799 | 0.018799 | 0.018799 | 0.0 | 0.16 Other | | 0.8617 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074598 -3.2242354 -3.2242354 6.1490558 -3.0049428 2.893823 18.558287 -3.2242354 0 1074600 -3.2242439 -3.2242439 0.46385671 2.4206209 1.6363065 -2.6653572 -3.2242439 0 1074700 -3.2243764 -3.2243764 -0.01669685 -0.0051399552 -0.064653309 0.019702716 -3.2243764 0 1074800 -3.2243766 -3.2243766 0.039054358 0.10457099 -0.062125028 0.07471711 -3.2243766 0 1074900 -3.2243767 -3.2243767 0.0234318 -0.011435128 0.079853531 0.0018769985 -3.2243767 0 1075000 -3.2243767 -3.2243767 0.00066466552 -0.0011191445 0.0025200128 0.00059312826 -3.2243767 0 1075100 -3.2243767 -3.2243767 2.7239681e-05 -2.8195318e-05 0.00018554733 -7.5632967e-05 -3.2243767 0 1075101 -3.2243767 -3.2243767 2.7239681e-05 -2.8195318e-05 0.00018554733 -7.5632967e-05 -3.2243767 0 Loop time of 5.71537 on 1 procs for 503 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 = -3.22423535952 -3.22437674264 -3.22437674264 Force two-norm initial, final = 0.0283349 4.08635e-07 Force max component initial, final = 0.0267481 2.67509e-07 Final line search alpha, max atom move = 0.5 1.33755e-07 Iterations, force evaluations = 503 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0352 | 5.0352 | 5.0352 | 0.0 | 88.10 Neigh | 0.089333 | 0.089333 | 0.089333 | 0.0 | 1.56 Comm | 0.096416 | 0.096416 | 0.096416 | 0.0 | 1.69 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.02 Other | | 0.4929 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075101 -3.2225734 -3.2225734 5.7282889 -2.6089105 2.507576 17.286201 -3.2225734 0 1075200 -3.2226961 -3.2226961 -0.018355569 0.0065563177 0.034715652 -0.096338678 -3.2226961 0 1075300 -3.2226961 -3.2226961 -0.098893403 -0.048202973 -0.15580623 -0.092671002 -3.2226961 0 1075400 -3.2226962 -3.2226962 -0.0020324904 -0.0042295383 -0.0047349032 0.0028669703 -3.2226962 0 1075500 -3.2226962 -3.2226962 0.00081439536 0.00023892881 0.00015294974 0.0020513075 -3.2226962 0 1075550 -3.2226962 -3.2226962 -0.00011267442 -0.0001376377 -0.0001375605 -6.2825068e-05 -3.2226962 0 Loop time of 5.0759 on 1 procs for 449 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 = -3.22257342495 -3.22269616101 -3.22269616101 Force two-norm initial, final = 0.0263078 3.01364e-07 Force max component initial, final = 0.0249238 1.98537e-07 Final line search alpha, max atom move = 1 1.98537e-07 Iterations, force evaluations = 449 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6301 | 4.6301 | 4.6301 | 0.0 | 91.22 Neigh | 0.041354 | 0.041354 | 0.041354 | 0.0 | 0.81 Comm | 0.15447 | 0.15447 | 0.15447 | 0.0 | 3.04 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.02 Other | | 0.2487 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075550 -3.2211667 -3.2211667 4.9633473 -2.1484294 2.0562298 14.982242 -3.2211667 0 1075600 -3.2212547 -3.2212547 -0.35559604 -2.1146581 0.93875787 0.10911214 -3.2212547 0 1075700 -3.2212593 -3.2212593 -0.03852906 -0.0087038819 -0.053871409 -0.05301189 -3.2212593 0 1075800 -3.2212594 -3.2212594 -0.0019654852 0.0036275234 -0.015283608 0.0057596289 -3.2212594 0 1075900 -3.2212594 -3.2212594 0.0044879624 0.0020104762 0.0064338862 0.0050195246 -3.2212594 0 1076000 -3.2212594 -3.2212594 -0.00029986032 0.00014991927 -0.00019261691 -0.00085688333 -3.2212594 0 1076100 -3.2212594 -3.2212594 -0.00021406663 -0.00077184422 1.4121077e-05 0.00011552327 -3.2212594 0 1076139 -3.2212594 -3.2212594 0.0002327652 -0.00039712674 0.00058947588 0.00050594647 -3.2212594 0 Loop time of 6.68007 on 1 procs for 589 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22116666194 -3.22125937273 -3.22125937273 Force two-norm initial, final = 0.02275 1.52238e-06 Force max component initial, final = 0.0216095 8.50462e-07 Final line search alpha, max atom move = 1 8.50462e-07 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8836 | 5.8836 | 5.8836 | 0.0 | 88.08 Neigh | 0.055417 | 0.055417 | 0.055417 | 0.0 | 0.83 Comm | 0.22849 | 0.22849 | 0.22849 | 0.0 | 3.42 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.02 Other | | 0.5109 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1076139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076139 -3.2200479 -3.2200479 4.0073048 -1.6689449 1.5903549 12.100504 -3.2200479 0 1076200 -3.2201079 -3.2201079 0.0027862644 0.10148285 -0.094251055 0.0011269962 -3.2201079 0 1076300 -3.220109 -3.220109 0.011934543 -0.0023990987 0.033704174 0.0044985522 -3.220109 0 1076400 -3.220109 -3.220109 0.0011578021 0.002596451 0.00093844358 -6.1488157e-05 -3.220109 0 1076454 -3.220109 -3.220109 -5.0542683e-05 -6.0387327e-05 5.6451736e-06 -9.6885895e-05 -3.220109 0 Loop time of 3.54407 on 1 procs for 315 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22004787631 -3.22010896948 -3.22010896948 Force two-norm initial, final = 0.0183445 1.89803e-07 Force max component initial, final = 0.0174586 1.39785e-07 Final line search alpha, max atom move = 1 1.39785e-07 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1156 | 3.1156 | 3.1156 | 0.0 | 87.91 Neigh | 0.019916 | 0.019916 | 0.019916 | 0.0 | 0.56 Comm | 0.098406 | 0.098406 | 0.098406 | 0.0 | 2.78 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.02 Other | | 0.3093 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076454 -3.2192272 -3.2192272 2.9681975 -1.1907872 1.1434973 8.9518824 -3.2192272 0 1076500 -3.2192596 -3.2192596 -0.86356018 -1.1028214 -1.1588161 -0.32904302 -3.2192596 0 1076600 -3.2192611 -3.2192611 0.061013889 0.035482806 0.023573885 0.12398498 -3.2192611 0 1076700 -3.2192611 -3.2192611 0.025425902 0.055652738 0.043672283 -0.023047314 -3.2192611 0 1076800 -3.2192611 -3.2192611 -0.0019442014 0.00062389846 0.00070508029 -0.007161583 -3.2192611 0 1076900 -3.2192611 -3.2192611 -0.0018489654 -0.0027429518 -0.0010931078 -0.0017108367 -3.2192611 0 1077000 -3.2192611 -3.2192611 0.00041530908 0.0019440443 -0.00097228186 0.0002741648 -3.2192611 0 1077100 -3.2192611 -3.2192611 -8.7506165e-08 4.8717379e-06 6.9488603e-06 -1.2083117e-05 -3.2192611 0 1077172 -3.2192611 -3.2192611 -1.372039e-07 8.9363251e-08 -1.7419876e-06 1.2410126e-06 -3.2192611 0 Loop time of 8.01112 on 1 procs for 718 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 = -3.21922718783 -3.21926108446 -3.21926108446 Force two-norm initial, final = 0.0135551 1.11352e-08 Force max component initial, final = 0.0129191 2.51446e-09 Final line search alpha, max atom move = 0.5 1.25723e-09 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1639 | 7.1639 | 7.1639 | 0.0 | 89.43 Neigh | 0.020243 | 0.020243 | 0.020243 | 0.0 | 0.25 Comm | 0.28173 | 0.28173 | 0.28173 | 0.0 | 3.52 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0016155 | 0.0016155 | 0.0016155 | 0.0 | 0.02 Other | | 0.5433 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077172 -3.2187052 -3.2187052 1.8993124 -0.73275641 0.71539138 5.7153022 -3.2187052 0 1077200 -3.2187185 -3.2187185 0.1154123 0.014438023 0.2211145 0.11068436 -3.2187185 0 1077300 -3.2187192 -3.2187192 -0.018366453 0.00027742284 -0.029977575 -0.025399206 -3.2187192 0 1077400 -3.2187192 -3.2187192 -0.00056167901 -0.00057422822 -0.00068737575 -0.00042343308 -3.2187192 0 1077500 -3.2187192 -3.2187192 -0.00018789267 -0.00021105547 -0.00020171965 -0.00015090289 -3.2187192 0 1077528 -3.2187192 -3.2187192 -4.3491568e-08 6.3251809e-07 -1.056503e-06 2.9351023e-07 -3.2187192 0 Loop time of 3.97323 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 = -3.21870520318 -3.21871923809 -3.21871923809 Force two-norm initial, final = 0.00864598 2.10552e-08 Force max component initial, final = 0.00824985 5.43445e-09 Final line search alpha, max atom move = 0.5 2.71722e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5915 | 3.5915 | 3.5915 | 0.0 | 90.39 Neigh | 0.017832 | 0.017832 | 0.017832 | 0.0 | 0.45 Comm | 0.1002 | 0.1002 | 0.1002 | 0.0 | 2.52 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.01709 | 0.01709 | 0.01709 | 0.0 | 0.43 Other | | 0.2464 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077528 -3.2184795 -3.2184795 0.82923668 -0.32333219 0.31089322 2.500149 -3.2184795 0 1077600 -3.2184822 -3.2184822 0.067387997 0.088662435 0.083757245 0.029744312 -3.2184822 0 1077700 -3.2184822 -3.2184822 -0.002294148 -0.0030322014 -0.0042489822 0.00039873968 -3.2184822 0 1077800 -3.2184822 -3.2184822 4.936435e-07 3.2715915e-06 2.3411049e-06 -4.1317659e-06 -3.2184822 0 1077818 -3.2184822 -3.2184822 -3.4216993e-05 -1.7862391e-05 -1.883271e-05 -6.5955879e-05 -3.2184822 0 Loop time of 3.27573 on 1 procs for 290 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21847952261 -3.21848223238 -3.21848223238 Force two-norm initial, final = 0.00378105 1.02504e-07 Force max component initial, final = 0.00360936 9.52176e-08 Final line search alpha, max atom move = 1 9.52176e-08 Iterations, force evaluations = 290 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9568 | 2.9568 | 2.9568 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072298 | 0.072298 | 0.072298 | 0.0 | 2.21 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.016954 | 0.016954 | 0.016954 | 0.0 | 0.52 Other | | 0.2296 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077818 -3.2185488 -3.2185488 -0.23347586 0.09009947 -0.089339547 -0.70118749 -3.2185488 0 1077900 -3.218549 -3.218549 0.00017354968 -0.0055832295 -0.0011011101 0.0072049886 -3.218549 0 1078000 -3.218549 -3.218549 -0.00044408092 -0.00045046642 -0.00072138209 -0.00016039425 -3.218549 0 1078100 -3.218549 -3.218549 -2.7022236e-06 8.7470029e-06 -3.2198446e-06 -1.3633829e-05 -3.218549 0 1078200 -3.218549 -3.218549 -5.0394155e-08 9.501894e-09 -1.5606076e-08 -1.4507828e-07 -3.218549 0 1078300 -3.218549 -3.218549 -7.8809024e-09 7.9471303e-09 -6.3534995e-08 3.1945158e-08 -3.218549 0 1078400 -3.218549 -3.218549 3.0271285e-10 1.916406e-10 4.4300049e-10 2.7349745e-10 -3.218549 0 1078426 -3.218549 -3.218549 -3.727048e-10 -4.7715615e-10 -2.4071868e-13 -6.4071753e-10 -3.218549 0 Loop time of 6.82354 on 1 procs for 608 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21854883736 -3.21854904909 -3.21854904909 Force two-norm initial, final = 0.00105948 1.42303e-12 Force max component initial, final = 0.00101233 9.2503e-13 Final line search alpha, max atom move = 1 9.2503e-13 Iterations, force evaluations = 608 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2698 | 6.2698 | 6.2698 | 0.0 | 91.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11595 | 0.11595 | 0.11595 | 0.0 | 1.70 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.0015714 | 0.0015714 | 0.0015714 | 0.0 | 0.02 Other | | 0.4359 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1078426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078426 -3.2189134 -3.2189134 -1.2540201 0.48680641 -0.46211184 -3.7867547 -3.2189134 0 1078500 -3.2189196 -3.2189196 -0.19687675 0.027698233 -0.44478535 -0.17354313 -3.2189196 0 1078600 -3.2189198 -3.2189198 -0.022059952 -0.0066733008 -0.032457264 -0.02704929 -3.2189198 0 1078700 -3.2189198 -3.2189198 -0.0072021676 -0.0069717549 -0.0031694482 -0.0114653 -3.2189198 0 1078800 -3.2189198 -3.2189198 -0.0001019601 -0.00014805954 -0.00013664461 -2.1176151e-05 -3.2189198 0 1078900 -3.2189198 -3.2189198 6.0480133e-06 5.0209268e-06 2.602701e-06 1.0520412e-05 -3.2189198 0 1079000 -3.2189198 -3.2189198 4.0210836e-07 4.5836169e-06 3.0259383e-06 -6.4032301e-06 -3.2189198 0 1079040 -3.2189198 -3.2189198 -1.0571733e-05 -1.2900854e-05 -1.3442542e-05 -5.3718017e-06 -3.2189198 0 Loop time of 6.93748 on 1 procs for 614 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 = -3.2189133754 -3.21891981013 -3.21891981013 Force two-norm initial, final = 0.00572483 2.80848e-08 Force max component initial, final = 0.005467 1.94056e-08 Final line search alpha, max atom move = 1 1.94056e-08 Iterations, force evaluations = 614 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2651 | 6.2651 | 6.2651 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13539 | 0.13539 | 0.13539 | 0.0 | 1.95 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.034036 | 0.034036 | 0.034036 | 0.0 | 0.49 Other | | 0.5027 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079040 -3.2195752 -3.2195752 -2.2576528 0.86284704 -0.839543 -6.7962624 -3.2195752 0 1079100 -3.2195955 -3.2195955 -0.0067695309 0.19800199 -0.059504889 -0.15880569 -3.2195955 0 1079200 -3.2195961 -3.2195961 -0.0070276028 0.099756123 -0.054204354 -0.066634578 -3.2195961 0 1079300 -3.2195962 -3.2195962 -0.0046991262 0.0047953936 -0.0077906328 -0.011102139 -3.2195962 0 1079400 -3.2195962 -3.2195962 -0.0021296458 -0.0056096868 0.0012950662 -0.0020743167 -3.2195962 0 1079500 -3.2195962 -3.2195962 0.00050052267 0.0004387949 0.00040898231 0.0006537908 -3.2195962 0 1079555 -3.2195962 -3.2195962 -0.00012273557 -0.00035907879 -0.00031298161 0.0003038537 -3.2195962 0 Loop time of 5.80674 on 1 procs for 515 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 = -3.21957517329 -3.21959616962 -3.21959616962 Force two-norm initial, final = 0.0102737 8.2474e-07 Force max component initial, final = 0.00981099 5.18269e-07 Final line search alpha, max atom move = 1 5.18269e-07 Iterations, force evaluations = 515 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3295 | 5.3295 | 5.3295 | 0.0 | 91.78 Neigh | 0.01789 | 0.01789 | 0.01789 | 0.0 | 0.31 Comm | 0.076476 | 0.076476 | 0.076476 | 0.0 | 1.32 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0013273 | 0.0013273 | 0.0013273 | 0.0 | 0.02 Other | | 0.3813 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079555 -3.2205353 -3.2205353 -3.193338 1.2440023 -1.2153836 -9.6086327 -3.2205353 0 1079600 -3.2205748 -3.2205748 -0.49809706 -0.24269022 -0.64117052 -0.61043045 -3.2205748 0 1079700 -3.220578 -3.220578 -0.15438974 -0.16062742 -0.29870581 -0.0038359805 -3.220578 0 1079800 -3.2205781 -3.2205781 -0.055132692 -0.052770491 -0.03579698 -0.076830605 -3.2205781 0 1079900 -3.2205781 -3.2205781 0.0020524775 0.00032883659 -0.004550488 0.010379084 -3.2205781 0 1080000 -3.2205781 -3.2205781 0.0035892982 0.012055529 0.007125628 -0.0084132627 -3.2205781 0 1080100 -3.2205781 -3.2205781 -4.8984116e-06 -1.0095021e-05 1.0608036e-05 -1.5208249e-05 -3.2205781 0 1080131 -3.2205781 -3.2205781 -1.3444362e-05 1.0722225e-06 -7.381977e-06 -3.402333e-05 -3.2205781 0 Loop time of 6.50253 on 1 procs for 576 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22053528205 -3.22057809299 -3.22057809299 Force two-norm initial, final = 0.0145383 5.1937e-08 Force max component initial, final = 0.0138686 4.91079e-08 Final line search alpha, max atom move = 1 4.91079e-08 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8906 | 5.8906 | 5.8906 | 0.0 | 90.59 Neigh | 0.017913 | 0.017913 | 0.017913 | 0.0 | 0.28 Comm | 0.16567 | 0.16567 | 0.16567 | 0.0 | 2.55 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.017716 | 0.017716 | 0.017716 | 0.0 | 0.27 Other | | 0.4104 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080131 -3.2217881 -3.2217881 -4.0464243 1.6374656 -1.5866579 -12.190081 -3.2217881 0 1080200 -3.2218542 -3.2218542 0.03297171 -0.40428543 0.30918391 0.19401665 -3.2218542 0 1080300 -3.2218574 -3.2218574 0.37563427 0.19557149 0.59342268 0.33790864 -3.2218574 0 1080400 -3.2218578 -3.2218578 0.025386328 -0.086185422 0.21264504 -0.050300629 -3.2218578 0 1080500 -3.221858 -3.221858 0.033920034 0.043842354 0.00018315646 0.05773459 -3.221858 0 1080600 -3.221858 -3.221858 -0.001846421 0.0044580642 -0.0057273376 -0.0042699897 -3.221858 0 1080700 -3.221858 -3.221858 -0.00021202568 0.0009242762 -0.002657819 0.0010974658 -3.221858 0 1080800 -3.221858 -3.221858 2.245622e-05 5.4890643e-05 3.1276655e-05 -1.8798638e-05 -3.221858 0 1080893 -3.221858 -3.221858 3.0004358e-06 2.9320492e-06 5.7341588e-06 3.3509947e-07 -3.221858 0 Loop time of 8.52487 on 1 procs for 762 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 = -3.22178805263 -3.22185803997 -3.22185803997 Force two-norm initial, final = 0.0184662 9.63038e-09 Force max component initial, final = 0.0175905 8.27236e-09 Final line search alpha, max atom move = 1 8.27236e-09 Iterations, force evaluations = 762 1521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8967 | 7.8967 | 7.8967 | 0.0 | 92.63 Neigh | 0.019455 | 0.019455 | 0.019455 | 0.0 | 0.23 Comm | 0.18636 | 0.18636 | 0.18636 | 0.0 | 2.19 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.018027 | 0.018027 | 0.018027 | 0.0 | 0.21 Other | | 0.4041 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080893 -3.2233114 -3.2233114 -4.780902 2.0009506 -1.9609464 -14.38271 -3.2233114 0 1080900 -3.2233777 -3.2233777 0.17263369 0.29972957 -0.97408026 1.1922517 -3.2233777 0 1081000 -3.2234071 -3.2234071 0.48945176 -0.29978382 1.1130315 0.65510758 -3.2234071 0 1081100 -3.2234097 -3.2234097 0.096834517 0.33581433 -0.014417033 -0.03089375 -3.2234097 0 1081200 -3.22341 -3.22341 0.034181555 -0.047855178 0.056508516 0.093891327 -3.22341 0 1081300 -3.2234101 -3.2234101 -0.024835818 -0.02265833 -0.028781227 -0.023067898 -3.2234101 0 1081400 -3.2234101 -3.2234101 0.016490746 0.033088435 -0.001685408 0.018069211 -3.2234101 0 1081500 -3.2234101 -3.2234101 -0.00075969654 0.0030210387 -0.0056918789 0.00039175055 -3.2234101 0 1081600 -3.2234101 -3.2234101 -0.00068945679 -0.00051496718 -0.00047664795 -0.0010767552 -3.2234101 0 1081700 -3.2234101 -3.2234101 -0.00010630709 -0.00019097027 -0.00031033698 0.00018238598 -3.2234101 0 1081800 -3.2234101 -3.2234101 1.205376e-05 -7.4737154e-06 -2.3542498e-05 6.7177492e-05 -3.2234101 0 1081876 -3.2234101 -3.2234101 -1.6687044e-05 -2.9701248e-05 -6.0395067e-05 4.0035185e-05 -3.2234101 0 Loop time of 11.102 on 1 procs for 983 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 = -3.22331138041 -3.22341014582 -3.22341014582 Force two-norm initial, final = 0.0218214 1.18432e-07 Force max component initial, final = 0.0207485 8.71006e-08 Final line search alpha, max atom move = 1 8.71006e-08 Iterations, force evaluations = 983 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9913 | 9.9913 | 9.9913 | 0.0 | 90.00 Neigh | 0.035769 | 0.035769 | 0.035769 | 0.0 | 0.32 Comm | 0.25417 | 0.25417 | 0.25417 | 0.0 | 2.29 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.018634 | 0.018634 | 0.018634 | 0.0 | 0.17 Other | | 0.8017 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081876 -3.2250522 -3.2250522 -5.2862254 2.3607527 -2.3048245 -15.914605 -3.2250522 0 1081900 -3.2251616 -3.2251616 3.1129506 4.6837471 4.0989976 0.55610707 -3.2251616 0 1082000 -3.2251733 -3.2251733 0.47813738 0.31115766 0.14648288 0.97677161 -3.2251733 0 1082100 -3.2251743 -3.2251743 -0.083777213 -0.16772109 -0.1179377 0.034327152 -3.2251743 0 1082200 -3.2251744 -3.2251744 -0.031557908 -0.0021057242 -0.019614634 -0.072953367 -3.2251744 0 1082300 -3.2251745 -3.2251745 0.016630275 -0.0054805059 0.019331248 0.036040083 -3.2251745 0 1082400 -3.2251745 -3.2251745 0.013328007 0.023760722 0.0096773454 0.006545955 -3.2251745 0 1082500 -3.2251745 -3.2251745 -3.6474351e-05 0.00015726418 -0.00011302913 -0.00015365811 -3.2251745 0 1082600 -3.2251745 -3.2251745 3.5200597e-07 8.3623097e-06 -5.3306033e-07 -6.7732314e-06 -3.2251745 0 1082700 -3.2251745 -3.2251745 3.2889034e-07 5.8493102e-07 2.843508e-07 1.1738921e-07 -3.2251745 0 1082800 -3.2251745 -3.2251745 1.1847806e-07 9.756455e-09 1.194611e-07 2.2621664e-07 -3.2251745 0 1082900 -3.2251745 -3.2251745 -2.2856025e-10 -7.4973918e-10 -2.6771512e-10 3.3177356e-10 -3.2251745 0 1082929 -3.2251745 -3.2251745 2.0210343e-10 1.3466608e-10 3.7516208e-10 9.6482124e-11 -3.2251745 0 Loop time of 11.8455 on 1 procs for 1053 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 = -3.22505217181 -3.22517449226 -3.22517449226 Force two-norm initial, final = 0.0242067 7.06845e-13 Force max component initial, final = 0.0229508 5.40865e-13 Final line search alpha, max atom move = 1 5.40865e-13 Iterations, force evaluations = 1053 2101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.733 | 10.733 | 10.733 | 0.0 | 90.61 Neigh | 0.019393 | 0.019393 | 0.019393 | 0.0 | 0.16 Comm | 0.27129 | 0.27129 | 0.27129 | 0.0 | 2.29 Output | 0.020835 | 0.020835 | 0.020835 | 0.0 | 0.18 Modify | 0.018793 | 0.018793 | 0.018793 | 0.0 | 0.16 Other | | 0.7823 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082929 -3.2269035 -3.2269035 -5.432481 2.6681183 -2.5826603 -16.382901 -3.2269035 0 1083000 -3.2270241 -3.2270241 0.62216218 0.81081803 0.61677405 0.43889445 -3.2270241 0 1083100 -3.2270341 -3.2270341 -0.25702202 -0.28328515 -0.23531529 -0.25246561 -3.2270341 0 1083200 -3.2270342 -3.2270342 0.00045819046 -0.017385401 0.0084784997 0.010281472 -3.2270342 0 1083300 -3.2270343 -3.2270343 0.027367375 0.009660287 0.028255631 0.044186208 -3.2270343 0 1083400 -3.2270343 -3.2270343 0.00025168034 0.0014175176 0.001100106 -0.0017625825 -3.2270343 0 1083500 -3.2270343 -3.2270343 1.2331233e-07 2.6650892e-06 -3.5564934e-06 1.2613412e-06 -3.2270343 0 1083600 -3.2270343 -3.2270343 -1.1881261e-06 -7.7214891e-06 2.4781843e-06 1.6789265e-06 -3.2270343 0 1083636 -3.2270343 -3.2270343 -6.4836035e-09 1.5847577e-09 -1.5642772e-09 -1.9471291e-08 -3.2270343 0 Loop time of 8.01052 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 = -3.22690354545 -3.22703426816 -3.22703426816 Force two-norm initial, final = 0.0250209 7.23118e-10 Force max component initial, final = 0.0236176 1.785e-10 Final line search alpha, max atom move = 0.5 8.92499e-11 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2012 | 7.2012 | 7.2012 | 0.0 | 89.90 Neigh | 0.021068 | 0.021068 | 0.021068 | 0.0 | 0.26 Comm | 0.19053 | 0.19053 | 0.19053 | 0.0 | 2.38 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.001749 | 0.001749 | 0.001749 | 0.0 | 0.02 Other | | 0.5956 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 1083636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083636 -3.2286806 -3.2286806 -5.0583809 2.8449944 -2.7455405 -15.274597 -3.2286806 0 1083700 -3.2287862 -3.2287862 -0.1118654 -0.63720878 1.0992419 -0.7976293 -3.2287862 0 1083800 -3.2287935 -3.2287935 -0.090243551 -0.1108434 -0.65436063 0.49447338 -3.2287935 0 1083900 -3.2287944 -3.2287944 0.077197525 0.060024561 0.18584617 -0.014278156 -3.2287944 0 1084000 -3.2287945 -3.2287945 0.011549753 0.046564084 -0.024795145 0.012880321 -3.2287945 0 1084100 -3.2287945 -3.2287945 -0.028829307 -0.018816463 -0.066653675 -0.0010177839 -3.2287945 0 1084200 -3.2287945 -3.2287945 -0.030002134 -0.040536552 -0.014704382 -0.034765467 -3.2287945 0 1084300 -3.2287945 -3.2287945 -0.005040609 0.0064291217 -0.012715244 -0.0088357045 -3.2287945 0 1084400 -3.2287945 -3.2287945 -0.0015262885 -0.0023053992 -0.0014467773 -0.00082668887 -3.2287945 0 1084500 -3.2287945 -3.2287945 -0.00017962977 -0.00036136148 -0.00045520862 0.00027768079 -3.2287945 0 1084600 -3.2287945 -3.2287945 1.4129065e-06 6.8307735e-06 -1.4521371e-05 1.1929317e-05 -3.2287945 0 1084693 -3.2287945 -3.2287945 7.8390653e-10 2.3152881e-08 -3.7340451e-08 1.653929e-08 -3.2287945 0 Loop time of 11.9398 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 = -3.22868064267 -3.22879447574 -3.22879447574 Force two-norm initial, final = 0.023497 1.70222e-09 Force max component initial, final = 0.0220119 3.57748e-10 Final line search alpha, max atom move = 0.5 1.78874e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.578 | 10.578 | 10.578 | 0.0 | 88.59 Neigh | 0.043206 | 0.043206 | 0.043206 | 0.0 | 0.36 Comm | 0.278 | 0.278 | 0.278 | 0.0 | 2.33 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.00 Modify | 0.019132 | 0.019132 | 0.019132 | 0.0 | 0.16 Other | | 1.021 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24966 ave 24966 max 24966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24966 Ave neighs/atom = 215.224 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 : 1084693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084693 -3.2301099 -3.2301099 -3.9325372 2.8577641 -2.6883245 -11.967051 -3.2301099 0 1084700 -3.2301573 -3.2301573 -0.058471215 -0.33824157 -0.70127208 0.86410001 -3.2301573 0 1084800 -3.2301767 -3.2301767 -0.04030726 0.4399639 -0.5963586 0.035472924 -3.2301767 0 1084900 -3.2301791 -3.2301791 0.057667222 0.057155613 0.28233146 -0.16648541 -3.2301791 0 1085000 -3.2301794 -3.2301794 0.069853613 0.015403221 0.059261588 0.13489603 -3.2301794 0 1085100 -3.2301795 -3.2301795 0.0046399931 0.0268063 -0.0084278368 -0.004458484 -3.2301795 0 1085200 -3.2301795 -3.2301795 -0.0068131474 -0.010414678 -0.011065361 0.0010405971 -3.2301795 0 1085300 -3.2301795 -3.2301795 0.0086125356 0.0036990543 0.013383348 0.0087552043 -3.2301795 0 1085400 -3.2301795 -3.2301795 -0.0012101135 -0.0012000661 -0.0012551834 -0.0011750912 -3.2301795 0 1085423 -3.2301795 -3.2301795 0.00020461947 0.00061194104 0.00021319086 -0.00021127348 -3.2301795 0 Loop time of 8.268 on 1 procs for 730 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 = -3.23010987422 -3.23017946775 -3.23017946775 Force two-norm initial, final = 0.0187397 1.19369e-06 Force max component initial, final = 0.01724 8.81214e-07 Final line search alpha, max atom move = 1 8.81214e-07 Iterations, force evaluations = 730 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4022 | 7.4022 | 7.4022 | 0.0 | 89.53 Neigh | 0.037227 | 0.037227 | 0.037227 | 0.0 | 0.45 Comm | 0.17583 | 0.17583 | 0.17583 | 0.0 | 2.13 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0019307 | 0.0019307 | 0.0019307 | 0.0 | 0.02 Other | | 0.6505 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 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 : 1085423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085423 -3.2308643 -3.2308643 -1.9739593 2.5866987 -2.3489754 -6.1596013 -3.2308643 0 1085500 -3.2308822 -3.2308822 -0.29784227 -0.34883487 -0.24194578 -0.30274616 -3.2308822 0 1085600 -3.2308826 -3.2308826 0.055563726 0.04603891 0.066163499 0.05448877 -3.2308826 0 1085700 -3.2308826 -3.2308826 -0.0095320812 -0.0095388064 -0.008090448 -0.010966989 -3.2308826 0 1085800 -3.2308826 -3.2308826 -0.00037530513 0.00029806484 -0.0016094405 0.00018546025 -3.2308826 0 1085900 -3.2308826 -3.2308826 0.00030718793 0.00069654216 0.00043547984 -0.00021045821 -3.2308826 0 1085958 -3.2308826 -3.2308826 -0.00010042888 -0.00012799158 0.00013678497 -0.00031008003 -3.2308826 0 Loop time of 6.03481 on 1 procs for 535 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 = -3.23086425657 -3.23088264621 -3.23088264621 Force two-norm initial, final = 0.0104863 5.47759e-07 Force max component initial, final = 0.00887153 4.46619e-07 Final line search alpha, max atom move = 1 4.46619e-07 Iterations, force evaluations = 535 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2337 | 5.2337 | 5.2337 | 0.0 | 86.73 Neigh | 0.019461 | 0.019461 | 0.019461 | 0.0 | 0.32 Comm | 0.2173 | 0.2173 | 0.2173 | 0.0 | 3.60 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.0014317 | 0.0014317 | 0.0014317 | 0.0 | 0.02 Other | | 0.5627 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085958 -3.2306791 -3.2306791 0.68841585 2.0101869 -1.7090855 1.7641462 -3.2306791 0 1086000 -3.2306806 -3.2306806 -0.1886039 -0.082248445 -0.27926739 -0.20429587 -3.2306806 0 1086100 -3.2306807 -3.2306807 0.0039453767 0.00190222 0.0083485526 0.0015853575 -3.2306807 0 1086200 -3.2306807 -3.2306807 -0.00065743452 0.00015014003 -0.0016659869 -0.00045645672 -3.2306807 0 1086300 -3.2306807 -3.2306807 1.4604175e-05 -8.8675986e-06 4.0398725e-05 1.2281398e-05 -3.2306807 0 1086314 -3.2306807 -3.2306807 1.5890741e-07 3.6347412e-08 5.1506962e-07 -7.4694817e-08 -3.2306807 0 Loop time of 4.04755 on 1 procs for 356 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23067911233 -3.23068066276 -3.23068066276 Force two-norm initial, final = 0.00462334 1.37293e-08 Force max component initial, final = 0.00289489 2.39578e-09 Final line search alpha, max atom move = 0.5 1.19789e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7008 | 3.7008 | 3.7008 | 0.0 | 91.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070845 | 0.070845 | 0.070845 | 0.0 | 1.75 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.02 Other | | 0.2748 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086314 -3.229505 -3.229505 3.5610616 1.1614859 -0.87953908 10.401238 -3.229505 0 1086400 -3.2295515 -3.2295515 -0.15728579 -0.30955143 -0.018658797 -0.14364715 -3.2295515 0 1086500 -3.2295523 -3.2295523 0.045851723 -0.013070451 0.11373351 0.036892113 -3.2295523 0 1086600 -3.2295523 -3.2295523 -0.0098439777 -0.010082993 0.0067253803 -0.02617432 -3.2295523 0 1086700 -3.2295523 -3.2295523 0.00027878977 -0.0034214344 0.0022536252 0.0020041785 -3.2295523 0 1086800 -3.2295523 -3.2295523 0.00042296414 0.0012981963 -0.0002924838 0.0002631799 -3.2295523 0 1086900 -3.2295523 -3.2295523 0.00016057946 9.5054143e-05 3.9818222e-06 0.00038270241 -3.2295523 0 1086981 -3.2295523 -3.2295523 -1.1170329e-05 -6.0815916e-05 3.5110613e-05 -7.8056854e-06 -3.2295523 0 Loop time of 7.5091 on 1 procs for 667 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 = -3.22950504147 -3.22955229009 -3.22955229009 Force two-norm initial, final = 0.0156772 1.14687e-07 Force max component initial, final = 0.0149795 8.76046e-08 Final line search alpha, max atom move = 1 8.76046e-08 Iterations, force evaluations = 667 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7289 | 6.7289 | 6.7289 | 0.0 | 89.61 Neigh | 0.0046437 | 0.0046437 | 0.0046437 | 0.0 | 0.06 Comm | 0.17043 | 0.17043 | 0.17043 | 0.0 | 2.27 Output | 0.016533 | 0.016533 | 0.016533 | 0.0 | 0.22 Modify | 0.0017941 | 0.0017941 | 0.0017941 | 0.0 | 0.02 Other | | 0.5868 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086981 -3.2275607 -3.2275607 6.0136015 0.21200723 -0.07702864 17.905826 -3.2275607 0 1087000 -3.2276794 -3.2276794 -0.21780847 -0.65966131 -0.039371796 0.045607704 -3.2276794 0 1087100 -3.2276952 -3.2276952 -0.007162438 0.022139345 -0.025821778 -0.017804881 -3.2276952 0 1087200 -3.2276953 -3.2276953 0.047813607 -0.0038802326 0.09416032 0.053160734 -3.2276953 0 1087300 -3.2276953 -3.2276953 0.0024717105 0.0035446415 0.0041513136 -0.00028082369 -3.2276953 0 1087400 -3.2276953 -3.2276953 3.0826455e-05 9.5588407e-05 9.990805e-05 -0.00010301709 -3.2276953 0 1087500 -3.2276953 -3.2276953 -1.8552142e-06 -2.4204723e-05 -9.2703239e-06 2.7909404e-05 -3.2276953 0 1087600 -3.2276953 -3.2276953 -4.9176009e-08 9.630047e-07 1.4243924e-06 -2.5349251e-06 -3.2276953 0 1087687 -3.2276953 -3.2276953 -3.5092645e-10 -2.1738486e-09 3.1999953e-09 -2.078926e-09 -3.2276953 0 Loop time of 8.01447 on 1 procs for 706 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 = -3.22756072881 -3.22769526217 -3.22769526217 Force two-norm initial, final = 0.0267405 1.57405e-10 Force max component initial, final = 0.0257924 3.91399e-11 Final line search alpha, max atom move = 0.5 1.957e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0053 | 7.0053 | 7.0053 | 0.0 | 87.41 Neigh | 0.022245 | 0.022245 | 0.022245 | 0.0 | 0.28 Comm | 0.19196 | 0.19196 | 0.19196 | 0.0 | 2.40 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.022141 | 0.022141 | 0.022141 | 0.0 | 0.28 Other | | 0.7725 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24973 ave 24973 max 24973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24973 Ave neighs/atom = 215.284 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087687 -3.2252084 -3.2252084 7.6109096 -0.61772565 0.54410661 22.906348 -3.2252084 0 1087700 -3.2253905 -3.2253905 -0.37001937 2.9067114 -0.27932644 -3.737443 -3.2253905 0 1087800 -3.2254214 -3.2254214 -0.016317445 -0.068552764 0.037241068 -0.017640638 -3.2254214 0 1087900 -3.2254215 -3.2254215 -0.007646773 0.0030758545 -0.011426643 -0.014589531 -3.2254215 0 1088000 -3.2254216 -3.2254216 -0.0013582095 -0.0034720346 -0.00090879377 0.00030620004 -3.2254216 0 1088053 -3.2254216 -3.2254216 3.2569728e-07 -2.0600713e-06 1.4659356e-06 1.5712275e-06 -3.2254216 0 Loop time of 4.1337 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.22520841009 -3.22542155404 -3.22542155404 Force two-norm initial, final = 0.0342101 8.50176e-08 Force max component initial, final = 0.0330063 1.89534e-08 Final line search alpha, max atom move = 0.5 9.47669e-09 Iterations, force evaluations = 366 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7401 | 3.7401 | 3.7401 | 0.0 | 90.48 Neigh | 0.0061774 | 0.0061774 | 0.0061774 | 0.0 | 0.15 Comm | 0.15136 | 0.15136 | 0.15136 | 0.0 | 3.66 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.02 Other | | 0.235 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088053 -3.2227793 -3.2227793 8.2341473 -1.2264173 0.90949707 25.019362 -3.2227793 0 1088100 -3.2230165 -3.2230165 0.22745133 0.48926662 0.72133746 -0.52825007 -3.2230165 0 1088200 -3.2230273 -3.2230273 0.17474304 -0.23083342 0.20368608 0.55137648 -3.2230273 0 1088300 -3.2230283 -3.2230283 0.072288297 -0.070421554 0.3649719 -0.077685456 -3.2230283 0 1088400 -3.2230287 -3.2230287 0.05673012 0.17677369 0.020726791 -0.027310121 -3.2230287 0 1088500 -3.2230288 -3.2230288 -0.0033268679 -0.0068017844 -0.0005776225 -0.0026011968 -3.2230288 0 1088600 -3.2230288 -3.2230288 -0.00023517914 -0.0015547828 0.0011506958 -0.00030145038 -3.2230288 0 1088700 -3.2230288 -3.2230288 9.7247192e-06 0.00014401236 -0.00012655572 1.1717517e-05 -3.2230288 0 1088760 -3.2230288 -3.2230288 7.1496512e-08 7.2747686e-09 -7.3196407e-07 9.3917883e-07 -3.2230288 0 Loop time of 7.92916 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 = -3.22277926772 -3.2230288258 -3.2230288258 Force two-norm initial, final = 0.037392 1.68988e-08 Force max component initial, final = 0.0360666 3.52287e-09 Final line search alpha, max atom move = 0.5 1.76144e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1792 | 7.1792 | 7.1792 | 0.0 | 90.54 Neigh | 0.039156 | 0.039156 | 0.039156 | 0.0 | 0.49 Comm | 0.22183 | 0.22183 | 0.22183 | 0.0 | 2.80 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0017378 | 0.0017378 | 0.0017378 | 0.0 | 0.02 Other | | 0.4869 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1088760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088760 -3.2204899 -3.2204899 8.0973152 -1.5516887 1.0557451 24.787889 -3.2204899 0 1088800 -3.2207247 -3.2207247 0.18863367 -0.071354997 1.5391795 -0.90192349 -3.2207247 0 1088900 -3.2207327 -3.2207327 0.2524626 0.56629835 0.044894544 0.1461949 -3.2207327 0 1089000 -3.220733 -3.220733 0.019279849 0.059048992 0.018193341 -0.019402786 -3.220733 0 1089100 -3.220733 -3.220733 -0.0061723351 0.0087004677 -0.021647601 -0.0055698722 -3.220733 0 1089200 -3.2207331 -3.2207331 0.012300144 0.036801348 0.029477279 -0.029378195 -3.2207331 0 1089300 -3.2207331 -3.2207331 -0.0024664962 -0.010769232 0.0039453037 -0.00057555991 -3.2207331 0 1089400 -3.2207331 -3.2207331 0.0010414555 0.0038583988 -0.0020636769 0.0013296447 -3.2207331 0 1089500 -3.2207331 -3.2207331 -0.0001546212 -0.00054971815 5.3150371e-06 8.0539499e-05 -3.2207331 0 1089600 -3.2207331 -3.2207331 -7.2934549e-05 -2.5059438e-05 0.00017732237 -0.00037106658 -3.2207331 0 1089700 -3.2207331 -3.2207331 3.5857965e-05 6.5898934e-05 -1.1018984e-05 5.2693944e-05 -3.2207331 0 1089730 -3.2207331 -3.2207331 5.3716111e-06 1.727405e-05 3.95767e-06 -5.1168871e-06 -3.2207331 0 Loop time of 10.9325 on 1 procs for 970 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 = -3.22048988736 -3.22073305669 -3.22073305669 Force two-norm initial, final = 0.0370645 3.31396e-08 Force max component initial, final = 0.0357504 2.49287e-08 Final line search alpha, max atom move = 1 2.49287e-08 Iterations, force evaluations = 970 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7636 | 9.7636 | 9.7636 | 0.0 | 89.31 Neigh | 0.038776 | 0.038776 | 0.038776 | 0.0 | 0.35 Comm | 0.2852 | 0.2852 | 0.2852 | 0.0 | 2.61 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0028613 | 0.0028613 | 0.0028613 | 0.0 | 0.03 Other | | 0.8416 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 1089730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089730 -3.2216566 -3.2216566 -3.0601718 -0.646606 0.74512988 -9.2790392 -3.2216566 0 1089800 -3.221696 -3.221696 -0.23216627 -0.093351151 -0.35753908 -0.24560859 -3.221696 0 1089900 -3.2216966 -3.2216966 0.044213862 -0.0015363494 0.10977352 0.024404416 -3.2216966 0 1090000 -3.2216966 -3.2216966 -0.03543678 -0.044702734 -0.053494493 -0.0081131133 -3.2216966 0 1090100 -3.2216967 -3.2216967 -0.0042875106 0.0067049711 -0.014201994 -0.0053655085 -3.2216967 0 1090200 -3.2216967 -3.2216967 0.0045284036 0.0022546011 0.0046291107 0.0067014992 -3.2216967 0 1090300 -3.2216967 -3.2216967 -0.0010455552 -0.00044872452 -0.00087695454 -0.0018109864 -3.2216967 0 1090400 -3.2216967 -3.2216967 2.3501462e-06 7.6065232e-05 -6.7258031e-05 -1.756762e-06 -3.2216967 0 1090436 -3.2216967 -3.2216967 -8.2752115e-09 7.0734183e-06 -7.1403306e-06 4.2086653e-08 -3.2216967 0 Loop time of 7.93526 on 1 procs for 706 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22165661 -3.22169665369 -3.22169665369 Force two-norm initial, final = 0.0139066 1.86546e-08 Force max component initial, final = 0.0133894 1.03009e-08 Final line search alpha, max atom move = 0.5 5.15045e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.083 | 7.083 | 7.083 | 0.0 | 89.26 Neigh | 0.0015621 | 0.0015621 | 0.0015621 | 0.0 | 0.02 Comm | 0.151 | 0.151 | 0.151 | 0.0 | 1.90 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.0016832 | 0.0016832 | 0.0016832 | 0.0 | 0.02 Other | | 0.6977 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090436 -3.2194349 -3.2194349 7.3211203 -1.8247158 1.303813 22.484264 -3.2194349 0 1090500 -3.2196299 -3.2196299 0.17575162 0.38809639 -0.4155727 0.55473116 -3.2196299 0 1090600 -3.2196354 -3.2196354 0.16018213 -0.0036662881 0.11203974 0.37217293 -3.2196354 0 1090700 -3.219636 -3.219636 -0.13427472 -0.23937989 -0.0098661409 -0.15357813 -3.219636 0 1090800 -3.2196362 -3.2196362 -0.014254624 0.059458673 0.0041790308 -0.10640158 -3.2196362 0 1090900 -3.2196362 -3.2196362 -0.013022238 0.0072271359 -0.011272498 -0.035021353 -3.2196362 0 1091000 -3.2196362 -3.2196362 -8.625358e-05 -5.1590545e-05 -7.4633542e-05 -0.00013253665 -3.2196362 0 1091100 -3.2196362 -3.2196362 -1.2501795e-05 -1.4712736e-05 -1.3522941e-05 -9.2697067e-06 -3.2196362 0 1091141 -3.2196362 -3.2196362 -1.6686368e-08 2.9767816e-07 -5.7008754e-07 2.2235028e-07 -3.2196362 0 Loop time of 7.87125 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 = -3.21943494276 -3.2196361772 -3.2196361772 Force two-norm initial, final = 0.0336781 1.12321e-09 Force max component initial, final = 0.0324373 8.22782e-10 Final line search alpha, max atom move = 0.5 4.11391e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0887 | 7.0887 | 7.0887 | 0.0 | 90.06 Neigh | 0.020127 | 0.020127 | 0.020127 | 0.0 | 0.26 Comm | 0.11857 | 0.11857 | 0.11857 | 0.0 | 1.51 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0016794 | 0.0016794 | 0.0016794 | 0.0 | 0.02 Other | | 0.6419 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1091141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091141 -3.2176784 -3.2176784 6.4873601 -1.7264912 1.1641864 20.024385 -3.2176784 0 1091200 -3.2178364 -3.2178364 -0.001895874 0.094203249 -0.036603656 -0.063287216 -3.2178364 0 1091300 -3.2178391 -3.2178391 0.094009802 0.18269076 0.024518137 0.074820509 -3.2178391 0 1091400 -3.2178391 -3.2178391 -0.00021246378 -0.00026654459 0.00040461058 -0.00077545734 -3.2178391 0 1091466 -3.2178391 -3.2178391 -0.00035257865 -1.1814704e-05 -0.0010802258 3.4304581e-05 -3.2178391 0 Loop time of 3.64731 on 1 procs for 325 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 = -3.21767843931 -3.21783912693 -3.21783912693 Force two-norm initial, final = 0.0299965 1.57129e-06 Force max component initial, final = 0.028902 1.55973e-06 Final line search alpha, max atom move = 1 1.55973e-06 Iterations, force evaluations = 325 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3794 | 3.3794 | 3.3794 | 0.0 | 92.65 Neigh | 0.0046105 | 0.0046105 | 0.0046105 | 0.0 | 0.13 Comm | 0.099347 | 0.099347 | 0.099347 | 0.0 | 2.72 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.02 Other | | 0.1631 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091466 -3.2162212 -3.2162212 5.4919799 -1.5056726 0.98325358 16.998359 -3.2162212 0 1091500 -3.2163285 -3.2163285 0.19995024 -0.23883646 0.2496773 0.58900987 -3.2163285 0 1091600 -3.2163376 -3.2163376 -0.28573238 -0.21127397 -0.037141829 -0.60878133 -3.2163376 0 1091700 -3.2163382 -3.2163382 0.057909346 0.019241414 0.08646387 0.068022756 -3.2163382 0 1091800 -3.2163383 -3.2163383 0.00028588934 0.032936451 -0.0016405404 -0.030438242 -3.2163383 0 1091900 -3.2163383 -3.2163383 -0.0031663398 -0.009190763 -0.0078127785 0.0075045221 -3.2163383 0 1092000 -3.2163383 -3.2163383 4.0775247e-06 -0.001534505 -0.00056498951 0.0021117271 -3.2163383 0 1092100 -3.2163383 -3.2163383 0.00017700286 -0.00030590541 0.00072551074 0.00011140325 -3.2163383 0 1092173 -3.2163383 -3.2163383 2.7850673e-08 3.6094793e-08 1.0416669e-07 -5.6709468e-08 -3.2163383 0 Loop time of 7.96381 on 1 procs for 707 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 = -3.21622123655 -3.21633834073 -3.21633834073 Force two-norm initial, final = 0.0254614 3.74246e-09 Force max component initial, final = 0.024545 8.68684e-10 Final line search alpha, max atom move = 0.5 4.34342e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1319 | 7.1319 | 7.1319 | 0.0 | 89.55 Neigh | 0.037291 | 0.037291 | 0.037291 | 0.0 | 0.47 Comm | 0.20163 | 0.20163 | 0.20163 | 0.0 | 2.53 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0016375 | 0.0016375 | 0.0016375 | 0.0 | 0.02 Other | | 0.591 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092173 -3.2150622 -3.2150622 4.426915 -1.242705 0.79332375 13.730126 -3.2150622 0 1092200 -3.2151346 -3.2151346 0.77099619 0.37580753 0.51704348 1.4201376 -3.2151346 0 1092300 -3.2151397 -3.2151397 -0.037065935 -0.061631849 -0.026704708 -0.022861248 -3.2151397 0 1092400 -3.2151397 -3.2151397 -0.05633242 -0.020394285 -0.07063657 -0.077966405 -3.2151397 0 1092500 -3.2151397 -3.2151397 -0.0026811235 0.0029059736 -0.0027511021 -0.008198242 -3.2151397 0 1092600 -3.2151397 -3.2151397 -0.0022639127 -0.0035698756 -0.0010241644 -0.0021976981 -3.2151397 0 1092624 -3.2151397 -3.2151397 0.00020132891 -0.00012618247 0.0010215146 -0.00029134539 -3.2151397 0 Loop time of 5.03557 on 1 procs for 451 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 = -3.21506220708 -3.2151397209 -3.2151397209 Force two-norm initial, final = 0.0205652 1.67975e-06 Force max component initial, final = 0.0198334 1.47602e-06 Final line search alpha, max atom move = 1 1.47602e-06 Iterations, force evaluations = 451 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5238 | 4.5238 | 4.5238 | 0.0 | 89.84 Neigh | 0.038567 | 0.038567 | 0.038567 | 0.0 | 0.77 Comm | 0.19051 | 0.19051 | 0.19051 | 0.0 | 3.78 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.00 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.02 Other | | 0.2814 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092624 -3.2141912 -3.2141912 3.3561322 -0.94102939 0.59710533 10.412321 -3.2141912 0 1092700 -3.2142361 -3.2142361 0.046582937 -0.1496646 0.12925021 0.16016321 -3.2142361 0 1092800 -3.2142365 -3.2142365 0.022497859 0.033499137 0.0041308635 0.029863577 -3.2142365 0 1092900 -3.2142365 -3.2142365 0.0030539185 0.013135297 -0.0012717118 -0.0027018302 -3.2142365 0 1092950 -3.2142365 -3.2142365 5.8462427e-05 -2.4254486e-05 -0.00017005523 0.000369697 -3.2142365 0 Loop time of 3.66745 on 1 procs for 326 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 = -3.21419115212 -3.21423646447 -3.21423646447 Force two-norm initial, final = 0.0155929 6.73053e-07 Force max component initial, final = 0.0150455 5.34206e-07 Final line search alpha, max atom move = 1 5.34206e-07 Iterations, force evaluations = 326 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3458 | 3.3458 | 3.3458 | 0.0 | 91.23 Neigh | 0.003222 | 0.003222 | 0.003222 | 0.0 | 0.09 Comm | 0.11682 | 0.11682 | 0.11682 | 0.0 | 3.19 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.017051 | 0.017051 | 0.017051 | 0.0 | 0.46 Other | | 0.1845 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092950 -3.2135964 -3.2135964 2.2973251 -0.65058528 0.40487079 7.1376899 -3.2135964 0 1093000 -3.2136174 -3.2136174 0.2748583 0.23177737 0.50374219 0.08905534 -3.2136174 0 1093100 -3.2136181 -3.2136181 -0.038623476 -0.01286677 -0.061433845 -0.041569815 -3.2136181 0 1093200 -3.2136181 -3.2136181 0.0011894789 0.0020866198 -0.00061135743 0.0020931742 -3.2136181 0 1093300 -3.2136181 -3.2136181 -0.0002636366 -0.00035454507 -0.00024231211 -0.00019405263 -3.2136181 0 1093310 -3.2136181 -3.2136181 4.3900696e-07 -6.6355957e-05 1.7823451e-05 4.9849527e-05 -3.2136181 0 Loop time of 4.05587 on 1 procs for 360 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 = -3.21359642007 -3.21361808313 -3.21361808313 Force two-norm initial, final = 0.0106883 1.72902e-07 Force max component initial, final = 0.0103163 9.59238e-08 Final line search alpha, max atom move = 0.5 4.79619e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6004 | 3.6004 | 3.6004 | 0.0 | 88.77 Neigh | 0.019476 | 0.019476 | 0.019476 | 0.0 | 0.48 Comm | 0.10127 | 0.10127 | 0.10127 | 0.0 | 2.50 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.02 Other | | 0.3337 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093310 -3.2132681 -3.2132681 1.2737472 -0.3595625 0.21963746 3.9611668 -3.2132681 0 1093400 -3.2132748 -3.2132748 0.01074345 0.061125912 -0.028155338 -0.00074022387 -3.2132748 0 1093500 -3.2132749 -3.2132749 0.0042831152 0.0030344728 0.0055794422 0.0042354307 -3.2132749 0 1093600 -3.2132749 -3.2132749 9.3095163e-05 5.2266083e-05 0.00013390968 9.3109724e-05 -3.2132749 0 1093687 -3.2132749 -3.2132749 -2.123245e-07 1.5932345e-06 9.7359573e-07 -3.2038038e-06 -3.2132749 0 Loop time of 4.19847 on 1 procs for 377 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 = -3.21326809585 -3.21327485245 -3.21327485245 Force two-norm initial, final = 0.00592966 9.28951e-09 Force max component initial, final = 0.00572619 4.63138e-09 Final line search alpha, max atom move = 0.5 2.31569e-09 Iterations, force evaluations = 377 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6619 | 3.6619 | 3.6619 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1465 | 0.1465 | 0.1465 | 0.0 | 3.49 Output | 0.016461 | 0.016461 | 0.016461 | 0.0 | 0.39 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.02 Other | | 0.3728 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093687 -3.2132004 -3.2132004 0.27322845 -0.071143048 0.046790565 0.84403783 -3.2132004 0 1093700 -3.2132006 -3.2132006 0.26387811 0.54314041 0.14531618 0.10317776 -3.2132006 0 1093800 -3.2132007 -3.2132007 0.025341339 0.024178312 0.028390125 0.023455579 -3.2132007 0 1093900 -3.2132007 -3.2132007 0.0027928952 -0.00094925285 0.0047667977 0.0045611408 -3.2132007 0 1094000 -3.2132007 -3.2132007 0.00077076548 0.0024266308 -0.0027418192 0.0026274849 -3.2132007 0 1094100 -3.2132007 -3.2132007 -0.00050475418 -0.00048456996 -0.0006161184 -0.00041357419 -3.2132007 0 1094200 -3.2132007 -3.2132007 -0.00018522241 0.00020191818 -0.00053988196 -0.00021770347 -3.2132007 0 1094300 -3.2132007 -3.2132007 -2.7906074e-05 -5.1056715e-05 2.5963348e-05 -5.8624854e-05 -3.2132007 0 1094393 -3.2132007 -3.2132007 -5.4369539e-09 9.6515085e-09 -2.0569987e-07 1.797375e-07 -3.2132007 0 Loop time of 7.9149 on 1 procs for 706 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 = -3.21320035312 -3.21320066828 -3.21320066828 Force two-norm initial, final = 0.00126324 6.62896e-09 Force max component initial, final = 0.00122025 1.92626e-09 Final line search alpha, max atom move = 0.5 9.63129e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1637 | 7.1637 | 7.1637 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15646 | 0.15646 | 0.15646 | 0.0 | 1.98 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0016365 | 0.0016365 | 0.0016365 | 0.0 | 0.02 Other | | 0.5928 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094393 -3.2133921 -3.2133921 -0.70271902 0.19455414 -0.11906948 -2.1836417 -3.2133921 0 1094400 -3.2133935 -3.2133935 -0.14184228 -0.17415277 -0.19822001 -0.053154051 -3.2133935 0 1094500 -3.2133942 -3.2133942 0.0033364745 0.052507305 -0.037420887 -0.0050769945 -3.2133942 0 1094600 -3.2133943 -3.2133943 0.0075382456 0.0051047153 -0.012562672 0.030072693 -3.2133943 0 1094700 -3.2133943 -3.2133943 -0.0030716005 -0.0046798131 -0.0018074436 -0.0027275447 -3.2133943 0 1094800 -3.2133943 -3.2133943 -6.5762954e-05 0.00018419192 -0.00034717462 -3.430617e-05 -3.2133943 0 1094806 -3.2133943 -3.2133943 6.9236337e-05 0.0001935936 8.247297e-05 -6.8357557e-05 -3.2133943 0 Loop time of 4.63071 on 1 procs for 413 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 = -3.21339214063 -3.21339426323 -3.21339426323 Force two-norm initial, final = 0.0032677 4.24627e-07 Force max component initial, final = 0.00315701 2.79873e-07 Final line search alpha, max atom move = 0.5 1.39936e-07 Iterations, force evaluations = 413 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1465 | 4.1465 | 4.1465 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071504 | 0.071504 | 0.071504 | 0.0 | 1.54 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.02 Other | | 0.4114 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094806 -3.2138472 -3.2138472 -1.6524826 0.46023789 -0.28916449 -5.1285213 -3.2138472 0 1094900 -3.2138589 -3.2138589 0.060409051 0.13884678 0.012142302 0.030238073 -3.2138589 0 1095000 -3.2138591 -3.2138591 0.031925085 0.069235949 0.011083155 0.015456151 -3.2138591 0 1095100 -3.2138591 -3.2138591 0.0089204041 0.035025381 -0.0030095788 -0.0052545899 -3.2138591 0 1095200 -3.2138591 -3.2138591 0.0011433354 0.002436115 -0.00027390762 0.0012677987 -3.2138591 0 1095300 -3.2138591 -3.2138591 0.00016865657 0.0001459901 0.00025527693 0.00010470269 -3.2138591 0 1095398 -3.2138591 -3.2138591 5.6982282e-05 4.6683126e-05 7.6719399e-05 4.7544323e-05 -3.2138591 0 Loop time of 6.72564 on 1 procs for 592 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21384715265 -3.21385911008 -3.21385911008 Force two-norm initial, final = 0.00767742 2.24087e-07 Force max component initial, final = 0.00741417 1.10898e-07 Final line search alpha, max atom move = 1 1.10898e-07 Iterations, force evaluations = 592 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9382 | 5.9382 | 5.9382 | 0.0 | 88.29 Neigh | 0.017947 | 0.017947 | 0.017947 | 0.0 | 0.27 Comm | 0.19829 | 0.19829 | 0.19829 | 0.0 | 2.95 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0014558 | 0.0014558 | 0.0014558 | 0.0 | 0.02 Other | | 0.5695 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095398 -3.2145732 -3.2145732 -2.5910675 0.69780272 -0.45342081 -8.0175844 -3.2145732 0 1095400 -3.2145747 -3.2145747 -0.9042652 -1.3421898 -1.270488 -0.10011783 -3.2145747 0 1095500 -3.2146027 -3.2146027 -0.03930818 0.050781711 -0.20261258 0.033906328 -3.2146027 0 1095600 -3.2146029 -3.2146029 0.040747403 0.10642167 -0.016000468 0.031821005 -3.2146029 0 1095700 -3.2146029 -3.2146029 -0.019449126 -0.012305594 -0.029825514 -0.01621627 -3.2146029 0 1095800 -3.2146029 -3.2146029 0.011304562 0.0057651028 0.016049669 0.012098913 -3.2146029 0 1095900 -3.2146029 -3.2146029 -0.011645752 -0.015094443 -0.01395444 -0.0058883721 -3.2146029 0 1096000 -3.214603 -3.214603 0.0043649301 0.0099015851 -4.2798409e-05 0.0032360037 -3.214603 0 1096100 -3.214603 -3.214603 0.00034804335 0.00071360489 0.00017066815 0.00015985701 -3.214603 0 1096109 -3.214603 -3.214603 6.9296671e-06 -3.7894698e-05 -4.347565e-05 0.00010215935 -3.214603 0 Loop time of 7.93669 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 = -3.21457323877 -3.21460295017 -3.21460295017 Force two-norm initial, final = 0.0120007 3.02458e-07 Force max component initial, final = 0.0115893 1.47669e-07 Final line search alpha, max atom move = 0.5 7.38344e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1424 | 7.1424 | 7.1424 | 0.0 | 89.99 Neigh | 0.0015819 | 0.0015819 | 0.0015819 | 0.0 | 0.02 Comm | 0.20665 | 0.20665 | 0.20665 | 0.0 | 2.60 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0016701 | 0.0016701 | 0.0016701 | 0.0 | 0.02 Other | | 0.584 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096109 -3.2155815 -3.2155815 -3.5066256 0.92882726 -0.61368838 -10.835016 -3.2155815 0 1096200 -3.2156365 -3.2156365 0.016896423 0.053965345 -0.056043109 0.052767032 -3.2156365 0 1096300 -3.2156366 -3.2156366 0.031050808 -0.02552551 0.047341564 0.071336369 -3.2156366 0 1096400 -3.2156366 -3.2156366 0.0020974461 -0.0012428754 0.0039433047 0.003591909 -3.2156366 0 1096500 -3.2156366 -3.2156366 -0.0069918529 -0.0092486606 -0.0055221745 -0.0062047235 -3.2156366 0 1096600 -3.2156366 -3.2156366 0.00091395949 0.0021120334 0.0017445458 -0.0011147007 -3.2156366 0 1096700 -3.2156366 -3.2156366 4.6151709e-05 8.7407455e-05 -0.00032409918 0.00037514685 -3.2156366 0 1096800 -3.2156366 -3.2156366 -5.1373203e-05 -3.210974e-05 -2.4044084e-05 -9.7965784e-05 -3.2156366 0 1096900 -3.2156366 -3.2156366 -5.5069676e-08 3.2422179e-07 6.5806726e-06 -7.0701034e-06 -3.2156366 0 1097000 -3.2156366 -3.2156366 -3.8469645e-08 6.7301987e-06 -5.5552189e-06 -1.2903887e-06 -3.2156366 0 1097100 -3.2156366 -3.2156366 -1.8138614e-06 -4.7798073e-06 -9.2470054e-07 2.6292371e-07 -3.2156366 0 1097167 -3.2156366 -3.2156366 2.1048688e-09 -2.9207387e-09 4.6463459e-09 4.5889991e-09 -3.2156366 0 Loop time of 11.9481 on 1 procs for 1058 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 = -3.21558153267 -3.21563663399 -3.21563663399 Force two-norm initial, final = 0.0162177 5.8538e-10 Force max component initial, final = 0.0156586 1.30413e-10 Final line search alpha, max atom move = 0.5 6.52064e-11 Iterations, force evaluations = 1058 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.733 | 10.733 | 10.733 | 0.0 | 89.83 Neigh | 0.01788 | 0.01788 | 0.01788 | 0.0 | 0.15 Comm | 0.27082 | 0.27082 | 0.27082 | 0.0 | 2.27 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.035474 | 0.035474 | 0.035474 | 0.0 | 0.30 Other | | 0.8903 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097167 -3.2168822 -3.2168822 -4.4008059 1.1332795 -0.78342671 -13.55227 -3.2168822 0 1097200 -3.2169652 -3.2169652 -0.22430786 -0.21354999 -0.16631474 -0.29305886 -3.2169652 0 1097300 -3.2169693 -3.2169693 -0.1502918 -0.029359758 -0.25518947 -0.16632616 -3.2169693 0 1097400 -3.2169696 -3.2169696 0.048861799 0.021136582 0.076896885 0.048551929 -3.2169696 0 1097500 -3.2169696 -3.2169696 -0.065080168 -0.034152765 -0.099962985 -0.061124755 -3.2169696 0 1097600 -3.2169696 -3.2169696 -0.0047743776 -0.0061763431 -0.0011647663 -0.0069820233 -3.2169696 0 1097695 -3.2169696 -3.2169696 0.00011786439 0.00025435358 0.0001381879 -3.8948312e-05 -3.2169696 0 Loop time of 5.89806 on 1 procs for 528 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 = -3.21688218055 -3.21696960092 -3.21696960092 Force two-norm initial, final = 0.0202849 6.30369e-07 Force max component initial, final = 0.0195801 3.67347e-07 Final line search alpha, max atom move = 1 3.67347e-07 Iterations, force evaluations = 528 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2574 | 5.2574 | 5.2574 | 0.0 | 89.14 Neigh | 0.001585 | 0.001585 | 0.001585 | 0.0 | 0.03 Comm | 0.23922 | 0.23922 | 0.23922 | 0.0 | 4.06 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.02 Other | | 0.3984 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097695 -3.2184799 -3.2184799 -5.225282 1.3037143 -0.91741718 -16.062143 -3.2184799 0 1097700 -3.2185606 -3.2185606 1.5329344 -0.10705866 6.5208913 -1.8150295 -3.2185606 0 1097800 -3.2186031 -3.2186031 -0.13824416 -0.1464265 -0.5600259 0.29171992 -3.2186031 0 1097900 -3.2186043 -3.2186043 -0.014662338 0.10867202 0.043146818 -0.19580585 -3.2186043 0 1098000 -3.2186044 -3.2186044 0.026610467 -0.0025138395 0.013932055 0.068413187 -3.2186044 0 1098100 -3.2186044 -3.2186044 -0.0019410674 -0.0073535039 0.002717856 -0.0011875545 -3.2186044 0 1098200 -3.2186044 -3.2186044 0.003335843 0.00061036641 0.0043399457 0.0050572169 -3.2186044 0 1098300 -3.2186044 -3.2186044 0.00019993671 0.00029089877 0.0001256406 0.00018327075 -3.2186044 0 1098400 -3.2186044 -3.2186044 4.49651e-09 -2.25867e-09 -1.5372288e-07 1.6947108e-07 -3.2186044 0 1098401 -3.2186044 -3.2186044 4.49651e-09 -2.25867e-09 -1.5372288e-07 1.6947108e-07 -3.2186044 0 Loop time of 7.89553 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 = -3.21847988429 -3.21860437402 -3.21860437402 Force two-norm initial, final = 0.0240411 8.41405e-09 Force max component initial, final = 0.0231983 2.03751e-09 Final line search alpha, max atom move = 0.5 1.01875e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1918 | 7.1918 | 7.1918 | 0.0 | 91.09 Neigh | 0.0031691 | 0.0031691 | 0.0031691 | 0.0 | 0.04 Comm | 0.15073 | 0.15073 | 0.15073 | 0.0 | 1.91 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0015788 | 0.0015788 | 0.0015788 | 0.0 | 0.02 Other | | 0.548 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098401 -3.2203627 -3.2203627 -5.9608206 1.4115168 -1.0475015 -18.246477 -3.2203627 0 1098500 -3.2205249 -3.2205249 -0.12837483 -0.20011518 -0.27169793 0.086688612 -3.2205249 0 1098600 -3.2205251 -3.2205251 0.13684992 0.1430027 0.13753759 0.13000946 -3.2205251 0 1098700 -3.2205251 -3.2205251 -0.0027579203 -0.0053106659 0.0019983407 -0.0049614358 -3.2205251 0 1098800 -3.2205251 -3.2205251 -0.002944381 -0.0040528839 -0.0013239294 -0.0034563297 -3.2205251 0 1098877 -3.2205251 -3.2205251 -7.43042e-05 -0.00019614563 -0.00051683953 0.00049007256 -3.2205251 0 Loop time of 5.34842 on 1 procs for 476 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22036265663 -3.22052509098 -3.22052509098 Force two-norm initial, final = 0.0273084 1.22004e-06 Force max component initial, final = 0.0263424 7.45863e-07 Final line search alpha, max atom move = 1 7.45863e-07 Iterations, force evaluations = 476 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8969 | 4.8969 | 4.8969 | 0.0 | 91.56 Neigh | 0.0223 | 0.0223 | 0.0223 | 0.0 | 0.42 Comm | 0.10632 | 0.10632 | 0.10632 | 0.0 | 1.99 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.02 Other | | 0.3217 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 1098877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098877 -3.2224874 -3.2224874 -6.4890161 1.4311943 -1.1164455 -19.781797 -3.2224874 0 1098900 -3.2226598 -3.2226598 -2.2878786 -7.3330644 -0.58803476 1.0574635 -3.2226598 0 1099000 -3.2226797 -3.2226797 -0.099271264 -0.37831631 0.24973579 -0.16923328 -3.2226797 0 1099100 -3.2226802 -3.2226802 0.12789634 0.086675189 0.18034303 0.11667082 -3.2226802 0 1099200 -3.2226803 -3.2226803 -0.032326789 -0.028441078 -0.089121655 0.020582366 -3.2226803 0 1099300 -3.2226803 -3.2226803 -0.0020444078 -0.0041915986 -0.0068256352 0.0048840102 -3.2226803 0 1099400 -3.2226803 -3.2226803 0.00029891712 -0.00030748025 9.9953577e-05 0.001104278 -3.2226803 0 1099500 -3.2226803 -3.2226803 1.0206941e-05 5.9685206e-06 1.2019604e-05 1.2632698e-05 -3.2226803 0 1099583 -3.2226803 -3.2226803 -4.031665e-10 -1.0623e-08 5.6533553e-09 3.7601454e-09 -3.2226803 0 Loop time of 7.9299 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 = -3.22248743144 -3.22268031805 -3.22268031805 Force two-norm initial, final = 0.0296045 1.60902e-10 Force max component initial, final = 0.028546 3.63188e-11 Final line search alpha, max atom move = 0.5 1.81594e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0967 | 7.0967 | 7.0967 | 0.0 | 89.49 Neigh | 0.0031569 | 0.0031569 | 0.0031569 | 0.0 | 0.04 Comm | 0.18347 | 0.18347 | 0.18347 | 0.0 | 2.31 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.017877 | 0.017877 | 0.017877 | 0.0 | 0.23 Other | | 0.6283 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099583 -3.2247548 -3.2247548 -6.6934002 1.3159492 -1.0919468 -20.304203 -3.2247548 0 1099600 -3.2249269 -3.2249269 -1.6589079 -1.9467002 -0.72708903 -2.3029346 -3.2249269 0 1099700 -3.2249584 -3.2249584 -0.019798786 0.23502609 -0.3917481 0.097325652 -3.2249584 0 1099800 -3.2249591 -3.2249591 -0.11241569 -0.14026525 -0.12269986 -0.074281948 -3.2249591 0 1099900 -3.2249592 -3.2249592 -0.0018262513 -0.057070315 0.044904504 0.0066870571 -3.2249592 0 1100000 -3.2249592 -3.2249592 0.021930369 0.051796383 0.056733516 -0.042738792 -3.2249592 0 1100100 -3.2249592 -3.2249592 0.0010210119 0.00089807469 0.00088047126 0.0012844896 -3.2249592 0 1100200 -3.2249592 -3.2249592 -8.0404576e-06 -1.6283729e-05 -1.8313655e-05 1.0476011e-05 -3.2249592 0 1100289 -3.2249592 -3.2249592 1.255066e-08 -1.1675184e-06 1.2370578e-06 -3.1887404e-08 -3.2249592 0 Loop time of 8.01816 on 1 procs for 706 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22475484462 -3.22495919777 -3.22495919777 Force two-norm initial, final = 0.0303786 5.779e-09 Force max component initial, final = 0.0292859 1.78356e-09 Final line search alpha, max atom move = 0.5 8.91781e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1644 | 7.1644 | 7.1644 | 0.0 | 89.35 Neigh | 0.038044 | 0.038044 | 0.038044 | 0.0 | 0.47 Comm | 0.14005 | 0.14005 | 0.14005 | 0.0 | 1.75 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0017385 | 0.0017385 | 0.0017385 | 0.0 | 0.02 Other | | 0.6737 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 1100289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100289 -3.2269844 -3.2269844 -6.3736305 1.0165281 -0.91436965 -19.22305 -3.2269844 0 1100300 -3.2271235 -3.2271235 0.83176683 1.0653527 -1.0589316 2.4888794 -3.2271235 0 1100400 -3.2271668 -3.2271668 -0.083486239 -0.081616636 -0.027535603 -0.14130648 -3.2271668 0 1100500 -3.2271678 -3.2271678 -0.025988023 -0.084409465 0.056925233 -0.050479837 -3.2271678 0 1100600 -3.2271678 -3.2271678 -0.00042740186 0.00020433922 -0.00060937286 -0.00087717195 -3.2271678 0 1100644 -3.2271678 -3.2271678 -3.9566132e-08 9.8497978e-08 -8.7043152e-08 -1.3015322e-07 -3.2271678 0 Loop time of 4.03811 on 1 procs for 355 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 = -3.2269844171 -3.2271677889 -3.2271677889 Force two-norm initial, final = 0.0287481 3.13779e-08 Force max component initial, final = 0.0277135 7.99069e-09 Final line search alpha, max atom move = 0.5 3.99534e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5827 | 3.5827 | 3.5827 | 0.0 | 88.72 Neigh | 0.038598 | 0.038598 | 0.038598 | 0.0 | 0.96 Comm | 0.051664 | 0.051664 | 0.051664 | 0.0 | 1.28 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.017128 | 0.017128 | 0.017128 | 0.0 | 0.42 Other | | 0.3479 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 1100644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100644 -3.2289005 -3.2289005 -5.3512154 0.48475542 -0.53003248 -16.008369 -3.2289005 0 1100700 -3.229019 -3.229019 -0.16248411 -0.39882273 0.10064466 -0.18927426 -3.229019 0 1100800 -3.229025 -3.229025 -0.027692103 0.13756949 -0.066941996 -0.1537038 -3.229025 0 1100900 -3.229026 -3.229026 -0.05375771 0.06988885 -0.31196074 0.080798759 -3.229026 0 1101000 -3.2290264 -3.2290264 -0.0014152113 0.054180159 0.05275126 -0.11117705 -3.2290264 0 1101100 -3.2290264 -3.2290264 -0.0026899883 0.0035157448 -0.0092757633 -0.0023099464 -3.2290264 0 1101200 -3.2290264 -3.2290264 0.00059486592 -0.0008861432 0.0018468239 0.00082391703 -3.2290264 0 1101300 -3.2290264 -3.2290264 0.0006502849 0.00063003087 0.00063487242 0.0006859514 -3.2290264 0 1101400 -3.2290264 -3.2290264 8.3562272e-05 0.00014417774 0.00018321088 -7.6701803e-05 -3.2290264 0 1101428 -3.2290264 -3.2290264 6.5330271e-06 4.1175545e-07 -9.1693436e-06 2.8356669e-05 -3.2290264 0 Loop time of 8.80132 on 1 procs for 784 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 = -3.22890052309 -3.22902640958 -3.22902640958 Force two-norm initial, final = 0.0239173 4.80675e-08 Force max component initial, final = 0.0230691 4.08668e-08 Final line search alpha, max atom move = 1 4.08668e-08 Iterations, force evaluations = 784 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9778 | 7.9778 | 7.9778 | 0.0 | 90.64 Neigh | 0.0015922 | 0.0015922 | 0.0015922 | 0.0 | 0.02 Comm | 0.13968 | 0.13968 | 0.13968 | 0.0 | 1.59 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.017986 | 0.017986 | 0.017986 | 0.0 | 0.20 Other | | 0.6639 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101428 -3.2301697 -3.2301697 -3.489048 -0.25504968 0.10110705 -10.313201 -3.2301697 0 1101500 -3.23022 -3.23022 -0.062268281 -0.14068523 -0.066163895 0.020044287 -3.23022 0 1101600 -3.2302206 -3.2302206 -0.10148618 -0.27121597 -0.08057738 0.047334821 -3.2302206 0 1101700 -3.2302208 -3.2302208 -0.018297147 -0.053957984 0.016933943 -0.017867398 -3.2302208 0 1101800 -3.2302209 -3.2302209 0.022165554 0.032225553 0.015497664 0.018773445 -3.2302209 0 1101900 -3.2302209 -3.2302209 0.008328686 -0.0070982499 0.015696467 0.016387841 -3.2302209 0 1102000 -3.2302209 -3.2302209 -0.0031679565 -0.0048557955 -0.0020090325 -0.0026390413 -3.2302209 0 1102100 -3.2302209 -3.2302209 -0.00027236225 0.0025460085 -0.0013978886 -0.0019652067 -3.2302209 0 1102200 -3.2302209 -3.2302209 -0.0014504325 -0.00060361384 -0.0032121685 -0.00053551528 -3.2302209 0 1102300 -3.2302209 -3.2302209 4.5174755e-06 5.008655e-06 4.9519577e-06 3.5918137e-06 -3.2302209 0 1102400 -3.2302209 -3.2302209 -1.6424265e-06 -2.3398726e-06 -1.0431024e-06 -1.5443046e-06 -3.2302209 0 1102500 -3.2302209 -3.2302209 7.9562702e-09 -8.9505878e-08 2.9816742e-08 8.3557946e-08 -3.2302209 0 1102600 -3.2302209 -3.2302209 -3.2263527e-09 -2.4639494e-08 -4.7347655e-09 1.9695201e-08 -3.2302209 0 1102700 -3.2302209 -3.2302209 -1.6350623e-10 -8.0690631e-10 -1.0580892e-09 1.3744768e-09 -3.2302209 0 1102800 -3.2302209 -3.2302209 -3.9638555e-10 -2.8463348e-10 -1.2476306e-09 3.4310746e-10 -3.2302209 0 1102812 -3.2302209 -3.2302209 -3.3056437e-10 -1.0190295e-10 -4.8158979e-10 -4.0820037e-10 -3.2302209 0 Loop time of 15.5982 on 1 procs for 1384 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 = -3.23016972515 -3.23022086592 -3.23022086592 Force two-norm initial, final = 0.0154068 9.80946e-13 Force max component initial, final = 0.014857 6.93632e-13 Final line search alpha, max atom move = 1 6.93632e-13 Iterations, force evaluations = 1384 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.087 | 14.087 | 14.087 | 0.0 | 90.31 Neigh | 0.0016289 | 0.0016289 | 0.0016289 | 0.0 | 0.01 Comm | 0.40514 | 0.40514 | 0.40514 | 0.0 | 2.60 Output | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.00 Modify | 0.019366 | 0.019366 | 0.019366 | 0.0 | 0.12 Other | | 1.084 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24988 ave 24988 max 24988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24988 Ave neighs/atom = 215.414 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102812 -3.2305169 -3.2305169 -0.9411712 -1.1154932 0.90972158 -2.617742 -3.2305169 0 1102900 -3.2305201 -3.2305201 -0.070910816 -0.035480848 -0.084151325 -0.093100276 -3.2305201 0 1103000 -3.2305201 -3.2305201 -0.0011000021 -0.009688901 0.0022006262 0.0041882684 -3.2305201 0 1103100 -3.2305202 -3.2305202 0.0033864704 -0.0064447185 0.0080845759 0.0085195539 -3.2305202 0 1103200 -3.2305202 -3.2305202 -2.150285e-06 3.8429619e-05 -0.00035485004 0.00030996957 -3.2305202 0 1103300 -3.2305202 -3.2305202 3.780269e-06 -2.9042068e-05 -5.8230671e-05 9.8613546e-05 -3.2305202 0 1103316 -3.2305202 -3.2305202 -1.7310422e-05 -1.9884581e-06 -1.9312965e-05 -3.0629841e-05 -3.2305202 0 Loop time of 5.63755 on 1 procs for 504 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 = -3.2305169297 -3.23052015164 -3.23052015164 Force two-norm initial, final = 0.00442638 5.46944e-08 Force max component initial, final = 0.00377028 4.41161e-08 Final line search alpha, max atom move = 1 4.41161e-08 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1224 | 5.1224 | 5.1224 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10722 | 0.10722 | 0.10722 | 0.0 | 1.90 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.02 Other | | 0.4066 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 1103316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103316 -3.2298809 -3.2298809 1.8383589 -1.9343954 1.7208165 5.7286557 -3.2298809 0 1103400 -3.2298955 -3.2298955 0.2163208 -0.017584404 0.21567617 0.45087064 -3.2298955 0 1103500 -3.2298957 -3.2298957 -0.0061704902 0.0027617964 -0.0058813991 -0.015391868 -3.2298957 0 1103600 -3.2298957 -3.2298957 0.0011242577 -0.016614713 0.0028795403 0.017107946 -3.2298957 0 1103700 -3.2298957 -3.2298957 8.4826367e-05 0.00054600019 -0.00012972272 -0.00016179837 -3.2298957 0 1103800 -3.2298957 -3.2298957 0.0013899665 0.00019674665 0.0023947526 0.0015784003 -3.2298957 0 1103900 -3.2298957 -3.2298957 0.00010164689 0.00014820058 4.6536737e-05 0.00011020337 -3.2298957 0 1103978 -3.2298957 -3.2298957 -4.1615393e-06 6.18994e-06 -1.5230343e-05 -3.4442146e-06 -3.2298957 0 Loop time of 7.48337 on 1 procs for 662 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 = -3.22988085324 -3.22989571512 -3.22989571512 Force two-norm initial, final = 0.00933229 3.8198e-08 Force max component initial, final = 0.00825044 2.19355e-08 Final line search alpha, max atom move = 0.5 1.09678e-08 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.865 | 6.865 | 6.865 | 0.0 | 91.74 Neigh | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 0.02 Comm | 0.1811 | 0.1811 | 0.1811 | 0.0 | 2.42 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0015585 | 0.0015585 | 0.0015585 | 0.0 | 0.02 Other | | 0.4339 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103978 -3.2284635 -3.2284635 4.2373245 -2.5378271 2.3507207 12.89908 -3.2284635 0 1104000 -3.2285287 -3.2285287 0.22330053 0.36983192 0.56452602 -0.26445635 -3.2285287 0 1104100 -3.2285345 -3.2285345 -0.53913769 -0.10228296 -0.76761763 -0.74751248 -3.2285345 0 1104200 -3.2285351 -3.2285351 -0.036709153 -0.074144427 -0.00097164005 -0.035011393 -3.2285351 0 1104300 -3.2285352 -3.2285352 -0.026264441 -0.04981232 -0.035362961 0.0063819572 -3.2285352 0 1104400 -3.2285352 -3.2285352 -0.00010384538 0.00069550234 -0.0019053423 0.00089830382 -3.2285352 0 1104500 -3.2285352 -3.2285352 0.00022345892 0.000114058 0.00023724971 0.00031906905 -3.2285352 0 1104600 -3.2285352 -3.2285352 4.0085227e-06 4.083362e-07 9.5236526e-06 2.0935793e-06 -3.2285352 0 1104681 -3.2285352 -3.2285352 -1.6891035e-08 -4.5693555e-08 6.2242251e-08 -6.7221801e-08 -3.2285352 0 Loop time of 7.92456 on 1 procs for 703 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2284634675 -3.22853521529 -3.22853521529 Force two-norm initial, final = 0.0198948 3.30858e-10 Force max component initial, final = 0.0185792 9.72934e-11 Final line search alpha, max atom move = 1 9.72934e-11 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.24 | 7.24 | 7.24 | 0.0 | 91.36 Neigh | 0.0031431 | 0.0031431 | 0.0031431 | 0.0 | 0.04 Comm | 0.167 | 0.167 | 0.167 | 0.0 | 2.11 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0016856 | 0.0016856 | 0.0016856 | 0.0 | 0.02 Other | | 0.5124 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104681 -3.226609 -3.226609 5.7893143 -2.8585548 2.6423721 17.584126 -3.226609 0 1104700 -3.2267237 -3.2267237 0.50464892 0.46319593 0.64300128 0.40774956 -3.2267237 0 1104800 -3.2267382 -3.2267382 -0.026052464 0.02194337 -0.12095536 0.020854602 -3.2267382 0 1104900 -3.2267384 -3.2267384 0.016280702 0.00072306213 0.023015385 0.02510366 -3.2267384 0 1105000 -3.2267384 -3.2267384 0.016904602 0.0049810509 0.043470418 0.0022623362 -3.2267384 0 1105100 -3.2267384 -3.2267384 -0.00063632444 -0.0039951051 -0.0016558918 0.0037420236 -3.2267384 0 1105200 -3.2267384 -3.2267384 0.0011252187 -0.00077934355 -0.00085191688 0.0050069165 -3.2267384 0 1105300 -3.2267384 -3.2267384 0.00020613622 0.00016740103 3.0478203e-05 0.00042052942 -3.2267384 0 1105397 -3.2267384 -3.2267384 2.3708178e-05 -1.3486785e-05 2.2777895e-05 6.1833425e-05 -3.2267384 0 Loop time of 8.16462 on 1 procs for 716 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 = -3.22660903624 -3.22673838735 -3.22673838735 Force two-norm initial, final = 0.026843 1.05394e-07 Force max component initial, final = 0.0253333 8.90767e-08 Final line search alpha, max atom move = 0.5 4.45383e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3255 | 7.3255 | 7.3255 | 0.0 | 89.72 Neigh | 0.0047357 | 0.0047357 | 0.0047357 | 0.0 | 0.06 Comm | 0.23892 | 0.23892 | 0.23892 | 0.0 | 2.93 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.050636 | 0.050636 | 0.050636 | 0.0 | 0.62 Other | | 0.5445 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24974 ave 24974 max 24974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24974 Ave neighs/atom = 215.293 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105397 -3.224636 -3.224636 6.4535954 -2.8729964 2.6422673 19.591515 -3.224636 0 1105400 -3.224654 -3.224654 7.4153448 3.9072242 0.55828251 17.780528 -3.224654 0 1105500 -3.2247925 -3.2247925 0.46087284 0.46350741 0.48347433 0.43563679 -3.2247925 0 1105600 -3.2247935 -3.2247935 0.05871085 0.031028064 -0.0361196 0.18122408 -3.2247935 0 1105700 -3.2247936 -3.2247936 -0.027254029 -0.04445044 -0.076265561 0.038953913 -3.2247936 0 1105800 -3.2247936 -3.2247936 -0.0037978593 -0.0043238325 -0.0022333674 -0.004836378 -3.2247936 0 1105898 -3.2247936 -3.2247936 -0.00017868197 -0.00015380198 -0.00024844231 -0.00013380161 -3.2247936 0 Loop time of 5.67826 on 1 procs for 501 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 = -3.22463603294 -3.22479360818 -3.22479360818 Force two-norm initial, final = 0.0297729 5.64249e-07 Force max component initial, final = 0.0282346 3.58154e-07 Final line search alpha, max atom move = 1 3.58154e-07 Iterations, force evaluations = 501 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0549 | 5.0549 | 5.0549 | 0.0 | 89.02 Neigh | 0.022616 | 0.022616 | 0.022616 | 0.0 | 0.40 Comm | 0.17522 | 0.17522 | 0.17522 | 0.0 | 3.09 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.02 Other | | 0.424 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1105898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105898 -3.2227608 -3.2227608 6.399042 -2.6556922 2.4287807 19.424037 -3.2227608 0 1105900 -3.22277 -3.22277 0.48984522 2.4543929 1.7901773 -2.7750345 -3.22277 0 1106000 -3.2229126 -3.2229126 -0.17271743 -0.077998736 -0.094493049 -0.34566051 -3.2229126 0 1106100 -3.2229134 -3.2229134 -0.080778525 -0.02722015 -0.0049978618 -0.21011756 -3.2229134 0 1106200 -3.2229138 -3.2229138 -0.049261959 -0.10507106 -0.017831797 -0.024883018 -3.2229138 0 1106300 -3.2229143 -3.2229143 -0.099458362 -0.17927588 -0.22867035 0.10957114 -3.2229143 0 1106400 -3.2229143 -3.2229143 -0.0094751812 0.0043877229 -0.0070816194 -0.025731647 -3.2229143 0 1106500 -3.2229143 -3.2229143 0.0051641615 0.0077550997 0.0051666384 0.0025707464 -3.2229143 0 1106523 -3.2229143 -3.2229143 0.00015225456 0.00025116549 0.00058250566 -0.00037690749 -3.2229143 0 Loop time of 7.0253 on 1 procs for 625 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 = -3.22276084163 -3.2229143036 -3.2229143036 Force two-norm initial, final = 0.0294345 1.21492e-06 Force max component initial, final = 0.0280039 8.4008e-07 Final line search alpha, max atom move = 1 8.4008e-07 Iterations, force evaluations = 625 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.288 | 6.288 | 6.288 | 0.0 | 89.51 Neigh | 0.042001 | 0.042001 | 0.042001 | 0.0 | 0.60 Comm | 0.14795 | 0.14795 | 0.14795 | 0.0 | 2.11 Output | 0.016571 | 0.016571 | 0.016571 | 0.0 | 0.24 Modify | 0.0014763 | 0.0014763 | 0.0014763 | 0.0 | 0.02 Other | | 0.5293 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106523 -3.2211027 -3.2211027 5.8262609 -2.3221301 2.0977219 17.703191 -3.2211027 0 1106600 -3.2212273 -3.2212273 -1.0976079 -0.35153517 -1.4340353 -1.5072531 -3.2212273 0 1106700 -3.2212302 -3.2212302 0.077360187 0.12034223 0.038723583 0.073014751 -3.2212302 0 1106800 -3.2212306 -3.2212306 -0.016182807 0.0082187107 -0.054287737 -0.0024793952 -3.2212306 0 1106900 -3.2212306 -3.2212306 0.047923827 0.075094002 0.10075271 -0.032075234 -3.2212306 0 1107000 -3.2212306 -3.2212306 0.0011390818 0.00050733619 0.00088826495 0.0020216444 -3.2212306 0 1107100 -3.2212306 -3.2212306 -4.1413927e-05 -4.4394493e-05 -7.5958203e-05 -3.8890835e-06 -3.2212306 0 1107199 -3.2212306 -3.2212306 3.8360924e-07 4.2379176e-07 6.3161074e-07 9.5425227e-08 -3.2212306 0 Loop time of 7.6199 on 1 procs for 676 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22110269219 -3.221230606 -3.221230606 Force two-norm initial, final = 0.0267833 1.31623e-09 Force max component initial, final = 0.0255328 9.11248e-10 Final line search alpha, max atom move = 1 9.11248e-10 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8532 | 6.8532 | 6.8532 | 0.0 | 89.94 Neigh | 0.0047221 | 0.0047221 | 0.0047221 | 0.0 | 0.06 Comm | 0.18255 | 0.18255 | 0.18255 | 0.0 | 2.40 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0016057 | 0.0016057 | 0.0016057 | 0.0 | 0.02 Other | | 0.5776 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107199 -3.2197167 -3.2197167 4.9749094 -1.9245096 1.7158376 15.1334 -3.2197167 0 1107200 -3.2197212 -3.2197212 -3.1794497 -4.213141 -3.1829891 -2.142219 -3.2197212 0 1107300 -3.2198107 -3.2198107 0.043458956 -0.048214321 0.12168077 0.056910422 -3.2198107 0 1107400 -3.2198108 -3.2198108 0.062400906 -0.00086819529 0.14087955 0.047191364 -3.2198108 0 1107500 -3.2198108 -3.2198108 0.00031658372 0.0051502989 0.00019942494 -0.0043999726 -3.2198108 0 1107600 -3.2198108 -3.2198108 0.0027534163 0.0030584518 0.0025395878 0.0026622095 -3.2198108 0 1107622 -3.2198108 -3.2198108 0.00028102783 0.00092960264 -7.8531192e-05 -7.9879673e-06 -3.2198108 0 Loop time of 4.79693 on 1 procs for 423 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 = -3.2197166511 -3.21981083799 -3.21981083799 Force two-norm initial, final = 0.0228664 1.37774e-06 Force max component initial, final = 0.0218345 1.34174e-06 Final line search alpha, max atom move = 1 1.34174e-06 Iterations, force evaluations = 423 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3396 | 4.3396 | 4.3396 | 0.0 | 90.47 Neigh | 0.053591 | 0.053591 | 0.053591 | 0.0 | 1.12 Comm | 0.072366 | 0.072366 | 0.072366 | 0.0 | 1.51 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.02 Other | | 0.3302 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107622 -3.2186231 -3.2186231 3.9785014 -1.5005377 1.3239832 12.112059 -3.2186231 0 1107700 -3.2186836 -3.2186836 -0.17149438 -0.050265455 -0.050532164 -0.41368551 -3.2186836 0 1107800 -3.2186841 -3.2186841 -0.0021033097 -0.01835312 -0.010163746 0.022206937 -3.2186841 0 1107900 -3.2186842 -3.2186842 0.0081124075 0.01268671 0.016300801 -0.004650289 -3.2186842 0 1108000 -3.2186842 -3.2186842 -0.0061140926 -0.004972249 -0.0080982552 -0.0052717736 -3.2186842 0 1108100 -3.2186842 -3.2186842 0.000456628 -0.00036755094 0.00095105047 0.00078638446 -3.2186842 0 1108200 -3.2186842 -3.2186842 -2.4765917e-06 1.9150225e-06 -8.5261318e-06 -8.1866578e-07 -3.2186842 0 1108300 -3.2186842 -3.2186842 -7.1142727e-07 -9.9032627e-07 -6.8363635e-07 -4.603192e-07 -3.2186842 0 1108354 -3.2186842 -3.2186842 -1.6831514e-08 -3.9066053e-08 -4.5152753e-08 3.3724264e-08 -3.2186842 0 Loop time of 8.21793 on 1 procs for 732 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 = -3.21862312012 -3.21868416673 -3.21868416673 Force two-norm initial, final = 0.018283 1.49142e-10 Force max component initial, final = 0.017481 6.51838e-11 Final line search alpha, max atom move = 0.5 3.25919e-11 Iterations, force evaluations = 732 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3544 | 7.3544 | 7.3544 | 0.0 | 89.49 Neigh | 0.03643 | 0.03643 | 0.03643 | 0.0 | 0.44 Comm | 0.21994 | 0.21994 | 0.21994 | 0.0 | 2.68 Output | 0.016596 | 0.016596 | 0.016596 | 0.0 | 0.20 Modify | 0.01797 | 0.01797 | 0.01797 | 0.0 | 0.22 Other | | 0.5726 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1108354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108354 -3.2178255 -3.2178255 2.9300867 -1.066782 0.95123919 8.9058028 -3.2178255 0 1108400 -3.217857 -3.217857 0.089651262 0.37730774 0.17791148 -0.28626544 -3.217857 0 1108500 -3.2178589 -3.2178589 -0.020308484 0.13145611 0.12258114 -0.3149627 -3.2178589 0 1108600 -3.217859 -3.217859 -0.0027271832 0.0081900956 0.026641943 -0.043013588 -3.217859 0 1108700 -3.217859 -3.217859 -0.006832965 0.005482861 0.0043565856 -0.030338341 -3.217859 0 1108800 -3.217859 -3.217859 -0.0021746434 -0.0025648145 -0.0016642993 -0.0022948163 -3.217859 0 1108900 -3.217859 -3.217859 2.280886e-05 1.7356256e-05 3.0079277e-05 2.0991048e-05 -3.217859 0 1109000 -3.217859 -3.217859 -2.8663972e-06 -3.45851e-06 -2.0530284e-06 -3.0876531e-06 -3.217859 0 1109058 -3.217859 -3.217859 3.5115247e-09 7.011895e-09 7.5214126e-10 2.7705379e-09 -3.217859 0 Loop time of 7.9502 on 1 procs for 704 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 = -3.21782550662 -3.2178589948 -3.2178589948 Force two-norm initial, final = 0.0134318 4.341e-11 Force max component initial, final = 0.012857 1.01251e-11 Final line search alpha, max atom move = 0.5 5.06253e-12 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3244 | 7.3244 | 7.3244 | 0.0 | 92.13 Neigh | 0.019485 | 0.019485 | 0.019485 | 0.0 | 0.25 Comm | 0.16863 | 0.16863 | 0.16863 | 0.0 | 2.12 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0016773 | 0.0016773 | 0.0016773 | 0.0 | 0.02 Other | | 0.4358 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109058 -3.2173206 -3.2173206 1.8598442 -0.66870643 0.59358845 5.6546506 -3.2173206 0 1109100 -3.2173338 -3.2173338 0.0097745748 -0.036655524 0.091859482 -0.025880234 -3.2173338 0 1109200 -3.2173343 -3.2173343 0.0021982485 0.0076341154 -0.0077566087 0.0067172388 -3.2173343 0 1109300 -3.2173343 -3.2173343 -0.0041895857 -0.0061994857 -0.00046777406 -0.0059014972 -3.2173343 0 1109400 -3.2173343 -3.2173343 0.0021417429 0.0017460288 0.0026184124 0.0020607874 -3.2173343 0 1109430 -3.2173343 -3.2173343 2.4919728e-06 -6.1144e-05 1.2496686e-05 5.6123232e-05 -3.2173343 0 Loop time of 4.18541 on 1 procs for 372 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 = -3.2173206246 -3.21733434624 -3.21733434624 Force two-norm initial, final = 0.00852474 4.00555e-07 Force max component initial, final = 0.00816508 9.4123e-08 Final line search alpha, max atom move = 0.5 4.70615e-08 Iterations, force evaluations = 372 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8092 | 3.8092 | 3.8092 | 0.0 | 91.01 Neigh | 0.001585 | 0.001585 | 0.001585 | 0.0 | 0.04 Comm | 0.11732 | 0.11732 | 0.11732 | 0.0 | 2.80 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.02 Other | | 0.2562 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109430 -3.2171042 -3.2171042 0.80617485 -0.29064889 0.25612272 2.4530507 -3.2171042 0 1109500 -3.2171068 -3.2171068 0.11236034 0.091030426 0.10432086 0.14172974 -3.2171068 0 1109600 -3.2171068 -3.2171068 0.0079187208 0.024088477 0.017985697 -0.018318012 -3.2171068 0 1109700 -3.2171068 -3.2171068 -0.0021918213 -0.00069194536 -0.0014719813 -0.0044115371 -3.2171068 0 1109800 -3.2171068 -3.2171068 0.00050755085 0.00090036634 0.00071186879 -8.9582595e-05 -3.2171068 0 1109900 -3.2171068 -3.2171068 -1.4568632e-06 -1.0268573e-05 3.7213207e-07 5.5258517e-06 -3.2171068 0 1110000 -3.2171068 -3.2171068 -2.5134176e-06 2.2300935e-05 -3.0102499e-05 2.6131066e-07 -3.2171068 0 1110100 -3.2171068 -3.2171068 8.52121e-08 1.7707972e-07 2.6298618e-07 -1.844296e-07 -3.2171068 0 1110134 -3.2171068 -3.2171068 -5.1595913e-09 -1.681381e-08 2.6544406e-09 -1.319404e-09 -3.2171068 0 Loop time of 7.85305 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 = -3.217104203 -3.21710680591 -3.21710680591 Force two-norm initial, final = 0.00369671 7.85615e-11 Force max component initial, final = 0.00354257 2.42832e-11 Final line search alpha, max atom move = 0.5 1.21416e-11 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7 | 7 | 7 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2383 | 0.2383 | 0.2383 | 0.0 | 3.03 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.0016718 | 0.0016718 | 0.0016718 | 0.0 | 0.02 Other | | 0.6128 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110134 -3.2171743 -3.2171743 -0.23374796 0.088836517 -0.071825401 -0.718255 -3.2171743 0 1110200 -3.2171745 -3.2171745 -0.020396833 -0.021039981 -0.033183072 -0.0069674467 -3.2171745 0 1110300 -3.2171745 -3.2171745 -0.00098064978 0.004406508 0.004487428 -0.011835885 -3.2171745 0 1110400 -3.2171745 -3.2171745 0.00061653398 0.0002385108 0.00047791955 0.0011331716 -3.2171745 0 1110499 -3.2171745 -3.2171745 -4.2293769e-05 -6.3403011e-05 -3.5318757e-05 -2.8159539e-05 -3.2171745 0 Loop time of 4.12694 on 1 procs for 365 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 = -3.21717427212 -3.21717449733 -3.21717449733 Force two-norm initial, final = 0.00108207 1.13583e-07 Force max component initial, final = 0.00103733 9.15671e-08 Final line search alpha, max atom move = 1 9.15671e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7056 | 3.7056 | 3.7056 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10131 | 0.10131 | 0.10131 | 0.0 | 2.45 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.00 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.02 Other | | 0.319 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1110499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110499 -3.2175314 -3.2175314 -1.2509106 0.44244281 -0.39664563 -3.7985288 -3.2175314 0 1110500 -3.2175317 -3.2175317 0.61889913 0.99277716 0.70803249 0.15588776 -3.2175317 0 1110600 -3.2175379 -3.2175379 0.022996701 0.021943112 0.010159431 0.03688756 -3.2175379 0 1110700 -3.2175379 -3.2175379 -0.016688974 -0.037843743 0.0059156425 -0.018138822 -3.2175379 0 1110800 -3.2175379 -3.2175379 0.00023395251 -0.00019920417 0.00072926724 0.00017179444 -3.2175379 0 1110816 -3.2175379 -3.2175379 3.262464e-05 -0.00039475542 0.00055910016 -6.6470823e-05 -3.2175379 0 Loop time of 3.592 on 1 procs for 317 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 = -3.21753144321 -3.21753790926 -3.21753790926 Force two-norm initial, final = 0.00572302 1.00988e-06 Force max component initial, final = 0.00548587 8.07388e-07 Final line search alpha, max atom move = 1 8.07388e-07 Iterations, force evaluations = 317 633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2716 | 3.2716 | 3.2716 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069896 | 0.069896 | 0.069896 | 0.0 | 1.95 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.02 Other | | 0.2495 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110816 -3.2181791 -3.2181791 -2.228959 0.78415133 -0.70256781 -6.7684604 -3.2181791 0 1110900 -3.2181994 -3.2181994 0.24068371 0.12557501 -0.034290629 0.63076674 -3.2181994 0 1111000 -3.2181999 -3.2181999 0.007486163 -0.0061741591 -0.012681496 0.041314144 -3.2181999 0 1111100 -3.2182 -3.2182 -0.0030453686 -0.007259367 -0.0066600612 0.0047833223 -3.2182 0 1111200 -3.2182 -3.2182 -0.0003530887 -0.00049452016 0.0028829505 -0.0034476965 -3.2182 0 1111300 -3.2182 -3.2182 -0.00044914143 0.00025786618 -0.0016521304 4.683991e-05 -3.2182 0 1111400 -3.2182 -3.2182 3.5819748e-05 1.1163704e-05 4.7835597e-05 4.8459942e-05 -3.2182 0 1111500 -3.2182 -3.2182 -3.1189478e-07 4.4438634e-07 -3.3948102e-07 -1.0405896e-06 -3.2182 0 1111522 -3.2182 -3.2182 5.1571855e-10 1.1205745e-09 -2.0676528e-09 2.4942339e-09 -3.2182 0 Loop time of 7.87166 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 = -3.21817905337 -3.21819997771 -3.21819997771 Force two-norm initial, final = 0.0101983 5.8671e-10 Force max component initial, final = 0.00977416 1.21291e-10 Final line search alpha, max atom move = 0.5 6.06454e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1192 | 7.1192 | 7.1192 | 0.0 | 90.44 Neigh | 0.0015919 | 0.0015919 | 0.0015919 | 0.0 | 0.02 Comm | 0.19017 | 0.19017 | 0.19017 | 0.0 | 2.42 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0016863 | 0.0016863 | 0.0016863 | 0.0 | 0.02 Other | | 0.5587 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111522 -3.2191207 -3.2191207 -3.1695982 1.1267554 -1.0145404 -9.6210095 -3.2191207 0 1111600 -3.2191609 -3.2191609 -0.18564763 -0.66253574 0.24702707 -0.14143423 -3.2191609 0 1111700 -3.2191633 -3.2191633 0.16102463 0.35532707 0.24137071 -0.1136239 -3.2191633 0 1111800 -3.2191637 -3.2191637 -0.022760141 0.078926193 -0.10271656 -0.044490056 -3.2191637 0 1111900 -3.2191637 -3.2191637 0.04484667 0.076185733 0.022881515 0.035472763 -3.2191637 0 1112000 -3.2191638 -3.2191638 -1.1405705e-05 0.0017099626 -0.00047782322 -0.0012663565 -3.2191638 0 1112100 -3.2191638 -3.2191638 -3.5942858e-05 -8.6735875e-05 0.00011241606 -0.00013350876 -3.2191638 0 1112200 -3.2191638 -3.2191638 -4.4673516e-06 -3.4112932e-06 -3.4926622e-06 -6.4980994e-06 -3.2191638 0 1112228 -3.2191638 -3.2191638 -1.2464389e-09 -7.0632968e-08 2.618601e-08 4.0707641e-08 -3.2191638 0 Loop time of 7.96638 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 = -3.21912074689 -3.21916375521 -3.21916375521 Force two-norm initial, final = 0.0145017 1.68699e-09 Force max component initial, final = 0.0138912 4.21665e-10 Final line search alpha, max atom move = 0.5 2.10832e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1222 | 7.1222 | 7.1222 | 0.0 | 89.40 Neigh | 0.017865 | 0.017865 | 0.017865 | 0.0 | 0.22 Comm | 0.18058 | 0.18058 | 0.18058 | 0.0 | 2.27 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.02 Other | | 0.6438 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1112228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112228 -3.2203563 -3.2203563 -4.0448711 1.4638711 -1.3308514 -12.267633 -3.2203563 0 1112300 -3.2204261 -3.2204261 -0.54723928 -1.2614484 0.59461791 -0.97488731 -3.2204261 0 1112400 -3.2204272 -3.2204272 0.025566542 0.052810169 0.0084907514 0.015398705 -3.2204272 0 1112500 -3.2204272 -3.2204272 -0.0056769614 -0.015525894 -0.0023127065 0.00080771609 -3.2204272 0 1112584 -3.2204272 -3.2204272 4.1945953e-06 3.355391e-06 3.0732509e-06 6.1551439e-06 -3.2204272 0 Loop time of 3.99124 on 1 procs for 356 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 = -3.22035634626 -3.22042724038 -3.22042724038 Force two-norm initial, final = 0.0185041 2.44675e-07 Force max component initial, final = 0.0177083 4.63702e-08 Final line search alpha, max atom move = 0.5 2.31851e-08 Iterations, force evaluations = 356 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6513 | 3.6513 | 3.6513 | 0.0 | 91.48 Neigh | 0.017831 | 0.017831 | 0.017831 | 0.0 | 0.45 Comm | 0.084316 | 0.084316 | 0.084316 | 0.0 | 2.11 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.02 Other | | 0.2369 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112584 -3.2218724 -3.2218724 -4.8183204 1.7771198 -1.6394686 -14.592612 -3.2218724 0 1112600 -3.2219549 -3.2219549 -1.6491448 -0.51117379 -2.6187438 -1.8175166 -3.2219549 0 1112700 -3.2219727 -3.2219727 -0.54612257 -0.088387601 -0.71029426 -0.83968584 -3.2219727 0 1112800 -3.2219739 -3.2219739 0.14798857 0.09188043 0.32008725 0.031998037 -3.2219739 0 1112900 -3.221974 -3.221974 -0.042218795 -0.13546465 0.013276978 -0.0044687103 -3.221974 0 1113000 -3.2219741 -3.2219741 0.0017207811 0.014960965 0.0092559205 -0.019054543 -3.2219741 0 1113100 -3.2219741 -3.2219741 -0.011727134 -0.0074807133 -0.012236021 -0.015464668 -3.2219741 0 1113200 -3.2219741 -3.2219741 -2.8706573e-05 -8.0354693e-05 -4.8012316e-05 4.224729e-05 -3.2219741 0 1113300 -3.2219741 -3.2219741 -1.8271255e-06 3.079439e-06 -1.7652892e-06 -6.7955263e-06 -3.2219741 0 1113319 -3.2219741 -3.2219741 1.307328e-07 -7.1056873e-07 2.4172e-07 8.6104712e-07 -3.2219741 0 Loop time of 8.1677 on 1 procs for 735 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 = -3.22187237563 -3.22197406761 -3.22197406761 Force two-norm initial, final = 0.0220299 4.25737e-09 Force max component initial, final = 0.0210581 1.24257e-09 Final line search alpha, max atom move = 0.5 6.21287e-10 Iterations, force evaluations = 735 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.42 | 7.42 | 7.42 | 0.0 | 90.85 Neigh | 0.0031419 | 0.0031419 | 0.0031419 | 0.0 | 0.04 Comm | 0.11956 | 0.11956 | 0.11956 | 0.0 | 1.46 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 0.02 Other | | 0.623 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113319 -3.2236305 -3.2236305 -5.3996773 2.0822186 -1.921762 -16.359489 -3.2236305 0 1113400 -3.2237595 -3.2237595 -0.012631409 0.0067871552 0.14013272 -0.1848141 -3.2237595 0 1113500 -3.2237599 -3.2237599 -8.3840382e-05 -0.0087332966 -0.0051682264 0.013650002 -3.2237599 0 1113600 -3.2237599 -3.2237599 -0.0010635832 0.0033190557 -0.0042645762 -0.0022452292 -3.2237599 0 1113674 -3.2237599 -3.2237599 -2.7620017e-08 4.0455985e-07 -3.283809e-07 -1.5903901e-07 -3.2237599 0 Loop time of 3.99186 on 1 procs for 355 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2236305118 -3.2237599038 -3.2237599038 Force two-norm initial, final = 0.0247326 4.19227e-08 Force max component initial, final = 0.0235997 1.03399e-08 Final line search alpha, max atom move = 0.5 5.16993e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6699 | 3.6699 | 3.6699 | 0.0 | 91.93 Neigh | 0.019415 | 0.019415 | 0.019415 | 0.0 | 0.49 Comm | 0.083812 | 0.083812 | 0.083812 | 0.0 | 2.10 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.02 Other | | 0.2178 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113674 -3.2255462 -3.2255462 -5.6907807 2.3158375 -2.1556566 -17.232523 -3.2255462 0 1113700 -3.2256715 -3.2256715 -1.1863203 -1.2206594 -1.6539764 -0.68432515 -3.2256715 0 1113800 -3.2256902 -3.2256902 -0.33915132 -0.48230018 -0.20529151 -0.32986226 -3.2256902 0 1113900 -3.225691 -3.225691 -0.051337554 -0.084429461 -0.036369189 -0.03321401 -3.225691 0 1114000 -3.2256911 -3.2256911 -0.0053715515 -0.0058857326 0.0025917444 -0.012820666 -3.2256911 0 1114100 -3.2256911 -3.2256911 -3.495903e-06 0.00013022322 -7.8169759e-05 -6.2541173e-05 -3.2256911 0 1114200 -3.2256911 -3.2256911 -7.7215056e-06 6.8346474e-05 -0.00014188159 5.0370598e-05 -3.2256911 0 1114300 -3.2256911 -3.2256911 -1.4443422e-05 1.5533039e-05 -2.0517939e-05 -3.8345368e-05 -3.2256911 0 1114380 -3.2256911 -3.2256911 1.8103567e-08 1.1348677e-06 5.7483582e-08 -1.1380406e-06 -3.2256911 0 Loop time of 7.9577 on 1 procs for 706 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22554624902 -3.22569105758 -3.22569105758 Force two-norm initial, final = 0.0261042 2.81989e-08 Force max component initial, final = 0.0248496 5.1677e-09 Final line search alpha, max atom move = 0.5 2.58385e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1911 | 7.1911 | 7.1911 | 0.0 | 90.37 Neigh | 0.020992 | 0.020992 | 0.020992 | 0.0 | 0.26 Comm | 0.21619 | 0.21619 | 0.21619 | 0.0 | 2.72 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0015633 | 0.0015633 | 0.0015633 | 0.0 | 0.02 Other | | 0.5276 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 1114380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114380 -3.2274642 -3.2274642 -5.5195373 2.4365536 -2.2867353 -16.70843 -3.2274642 0 1114400 -3.2275789 -3.2275789 -2.9117129 -5.2794914 -3.1462359 -0.3094114 -3.2275789 0 1114500 -3.2275974 -3.2275974 0.055273531 0.47930921 0.656837 -0.97032562 -3.2275974 0 1114600 -3.2276007 -3.2276007 -0.050797997 0.054413561 0.030900371 -0.23770792 -3.2276007 0 1114700 -3.2276008 -3.2276008 0.0060918317 -0.0040905825 -0.0016356475 0.024001725 -3.2276008 0 1114800 -3.2276008 -3.2276008 -0.01640598 -0.031926054 -0.00013448883 -0.017157399 -3.2276008 0 1114900 -3.2276008 -3.2276008 -0.012953803 -0.0054885238 -0.020310319 -0.013062565 -3.2276008 0 1115000 -3.2276008 -3.2276008 -0.0073458546 -0.012702874 -0.0026467512 -0.0066879384 -3.2276008 0 1115100 -3.2276008 -3.2276008 0.00075089573 -0.0011435165 0.0033264444 6.9759293e-05 -3.2276008 0 1115200 -3.2276008 -3.2276008 0.0011088721 0.0014901643 0.0019456221 -0.00010917016 -3.2276008 0 1115300 -3.2276008 -3.2276008 1.4275268e-05 2.4578858e-05 1.8740586e-05 -4.9363927e-07 -3.2276008 0 1115400 -3.2276008 -3.2276008 1.9198338e-05 7.5270339e-05 1.2108406e-05 -2.9783731e-05 -3.2276008 0 1115437 -3.2276008 -3.2276008 1.9460412e-09 4.7833191e-08 -1.1476475e-07 7.276968e-08 -3.2276008 0 Loop time of 11.6826 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 = -3.22746418986 -3.2276007821 -3.2276007821 Force two-norm initial, final = 0.0253907 3.63544e-09 Force max component initial, final = 0.0240845 7.52988e-10 Final line search alpha, max atom move = 0.5 3.76494e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.569 | 10.569 | 10.569 | 0.0 | 90.47 Neigh | 0.037154 | 0.037154 | 0.037154 | 0.0 | 0.32 Comm | 0.29342 | 0.29342 | 0.29342 | 0.0 | 2.51 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.00 Modify | 0.0023124 | 0.0023124 | 0.0023124 | 0.0 | 0.02 Other | | 0.7804 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115437 -3.2291399 -3.2291399 -4.6821932 2.3842573 -2.2383782 -14.192459 -3.2291399 0 1115500 -3.2292361 -3.2292361 -0.069483716 -0.25871149 1.1700471 -1.1197868 -3.2292361 0 1115600 -3.229238 -3.229238 0.034176373 0.042058531 0.09913715 -0.038666561 -3.229238 0 1115700 -3.229238 -3.229238 0.0067449044 -0.020345908 0.0079351043 0.032645517 -3.229238 0 1115800 -3.229238 -3.229238 0.0033202157 0.0041304679 0.0023309529 0.0034992263 -3.229238 0 1115900 -3.229238 -3.229238 0.00033906694 0.00014274226 3.0455538e-05 0.00084400302 -3.229238 0 1116000 -3.229238 -3.229238 -8.9403133e-07 -8.3216564e-05 -9.2146571e-05 0.00017268104 -3.229238 0 1116100 -3.229238 -3.229238 -6.8735911e-06 -1.226704e-05 -1.1082459e-05 2.7287255e-06 -3.229238 0 1116146 -3.229238 -3.229238 4.1358709e-07 7.300847e-09 8.2137042e-07 4.1208999e-07 -3.229238 0 Loop time of 7.91278 on 1 procs for 709 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 = -3.22913989018 -3.22923802918 -3.22923802918 Force two-norm initial, final = 0.0217015 1.44235e-09 Force max component initial, final = 0.0204504 1.1833e-09 Final line search alpha, max atom move = 0.5 5.91652e-10 Iterations, force evaluations = 709 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0075 | 7.0075 | 7.0075 | 0.0 | 88.56 Neigh | 0.019369 | 0.019369 | 0.019369 | 0.0 | 0.24 Comm | 0.22174 | 0.22174 | 0.22174 | 0.0 | 2.80 Output | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.01 Modify | 0.017962 | 0.017962 | 0.017962 | 0.0 | 0.23 Other | | 0.6457 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116146 -3.2302555 -3.2302555 -3.016759 2.0976929 -1.9300205 -9.2179494 -3.2302555 0 1116200 -3.2302928 -3.2302928 0.22780865 0.34367945 0.67004244 -0.33029593 -3.2302928 0 1116300 -3.2302958 -3.2302958 -0.33862162 -0.27647688 -0.39483168 -0.34455629 -3.2302958 0 1116400 -3.2302963 -3.2302963 0.035335373 -0.022694842 0.032082438 0.096618524 -3.2302963 0 1116500 -3.2302964 -3.2302964 -0.01361984 0.0078453296 -0.031970347 -0.016734502 -3.2302964 0 1116600 -3.2302964 -3.2302964 0.011667765 0.012667363 0.014567556 0.0077683761 -3.2302964 0 1116700 -3.2302964 -3.2302964 -0.0056183359 -0.0057175577 0.0016783583 -0.012815808 -3.2302964 0 1116800 -3.2302964 -3.2302964 0.00016221301 2.9148239e-05 0.00030189021 0.00015560058 -3.2302964 0 1116900 -3.2302964 -3.2302964 -2.063503e-05 -6.5710311e-05 -8.3338056e-05 8.7143278e-05 -3.2302964 0 1116920 -3.2302964 -3.2302964 1.6101825e-06 -3.657371e-06 -1.0497734e-05 1.8985652e-05 -3.2302964 0 Loop time of 8.66732 on 1 procs for 774 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 = -3.23025549118 -3.23029641361 -3.23029641361 Force two-norm initial, final = 0.0143639 3.97674e-08 Force max component initial, final = 0.0132786 2.73506e-08 Final line search alpha, max atom move = 0.5 1.36753e-08 Iterations, force evaluations = 774 1545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7666 | 7.7666 | 7.7666 | 0.0 | 89.61 Neigh | 0.021977 | 0.021977 | 0.021977 | 0.0 | 0.25 Comm | 0.28245 | 0.28245 | 0.28245 | 0.0 | 3.26 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0018737 | 0.0018737 | 0.0018737 | 0.0 | 0.02 Other | | 0.594 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116920 -3.2305085 -3.2305085 -0.57273043 1.53821 -1.3367315 -1.9196698 -3.2305085 0 1117000 -3.2305104 -3.2305104 0.013329985 0.00757773 0.022495923 0.0099163008 -3.2305104 0 1117100 -3.2305104 -3.2305104 -0.019731741 -0.01380916 -0.022587928 -0.022798135 -3.2305104 0 1117200 -3.2305104 -3.2305104 7.0633422e-05 8.1518255e-05 9.3896455e-06 0.00012099237 -3.2305104 0 1117260 -3.2305104 -3.2305104 5.1683797e-06 -7.8716247e-06 -3.4970832e-06 2.6873847e-05 -3.2305104 0 Loop time of 3.82953 on 1 procs for 340 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23050851984 -3.23051038365 -3.23051038365 Force two-norm initial, final = 0.00410384 4.07722e-08 Force max component initial, final = 0.00276482 3.87059e-08 Final line search alpha, max atom move = 1 3.87059e-08 Iterations, force evaluations = 340 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4164 | 3.4164 | 3.4164 | 0.0 | 89.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15431 | 0.15431 | 0.15431 | 0.0 | 4.03 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.00 Modify | 0.017046 | 0.017046 | 0.017046 | 0.0 | 0.45 Other | | 0.2417 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117260 -3.2297643 -3.2297643 2.2582541 0.73133234 -0.56122966 6.6046596 -3.2297643 0 1117300 -3.2297829 -3.2297829 -0.12053722 0.3069877 -0.52851708 -0.14008227 -3.2297829 0 1117400 -3.2297837 -3.2297837 -0.018456632 -0.085058022 -0.040238944 0.069927071 -3.2297837 0 1117500 -3.2297837 -3.2297837 -0.001103714 -0.0052008514 0.0035181225 -0.0016284131 -3.2297837 0 1117600 -3.2297837 -3.2297837 -0.0014212325 -0.0029813692 -0.00016463208 -0.0011176962 -3.2297837 0 1117700 -3.2297837 -3.2297837 6.734256e-05 0.00013429683 7.7039781e-05 -9.3089268e-06 -3.2297837 0 1117800 -3.2297837 -3.2297837 1.2580771e-06 -2.8309848e-07 -1.9243723e-06 5.981702e-06 -3.2297837 0 1117900 -3.2297837 -3.2297837 -8.7151779e-08 -7.8154355e-08 -7.1442836e-08 -1.1185815e-07 -3.2297837 0 1117933 -3.2297837 -3.2297837 -3.6243689e-08 -5.7168341e-08 -3.8000262e-08 -1.3562463e-08 -3.2297837 0 Loop time of 7.52026 on 1 procs for 673 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 = -3.22976426579 -3.22978368205 -3.22978368205 Force two-norm initial, final = 0.00995416 1.20682e-10 Force max component initial, final = 0.0095121 8.23463e-11 Final line search alpha, max atom move = 1 8.23463e-11 Iterations, force evaluations = 673 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8874 | 6.8874 | 6.8874 | 0.0 | 91.58 Neigh | 0.001534 | 0.001534 | 0.001534 | 0.0 | 0.02 Comm | 0.13811 | 0.13811 | 0.13811 | 0.0 | 1.84 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0016422 | 0.0016422 | 0.0016422 | 0.0 | 0.02 Other | | 0.4913 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24965 ave 24965 max 24965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24965 Ave neighs/atom = 215.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117933 -3.2281569 -3.2281569 4.8896618 -0.15212104 0.23316837 14.587938 -3.2281569 0 1118000 -3.2282464 -3.2282464 0.49060976 0.98307511 0.93782347 -0.44906929 -3.2282464 0 1118100 -3.2282477 -3.2282477 -0.11333934 -0.16598782 -0.084430711 -0.08959948 -3.2282477 0 1118200 -3.2282478 -3.2282478 -0.0098536645 -0.034646256 -0.026530058 0.03161532 -3.2282478 0 1118300 -3.2282478 -3.2282478 0.0061372011 0.017008223 -0.0032299936 0.004633374 -3.2282478 0 1118400 -3.2282478 -3.2282478 0.00082243585 -0.002714152 0.004538731 0.00064272853 -3.2282478 0 1118500 -3.2282478 -3.2282478 -9.7907132e-07 3.6016604e-05 -2.9690394e-05 -9.2634241e-06 -3.2282478 0 1118600 -3.2282478 -3.2282478 8.9782556e-08 4.6809167e-07 2.1432421e-07 -4.1306821e-07 -3.2282478 0 1118606 -3.2282478 -3.2282478 6.8754139e-07 7.4947697e-07 5.8106552e-07 7.3208168e-07 -3.2282478 0 Loop time of 7.54605 on 1 procs for 673 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 = -3.22815694661 -3.22824776971 -3.22824776971 Force two-norm initial, final = 0.021789 1.75969e-09 Force max component initial, final = 0.0210123 1.07993e-09 Final line search alpha, max atom move = 1 1.07993e-09 Iterations, force evaluations = 673 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9137 | 6.9137 | 6.9137 | 0.0 | 91.62 Neigh | 0.0046599 | 0.0046599 | 0.0046599 | 0.0 | 0.06 Comm | 0.23573 | 0.23573 | 0.23573 | 0.0 | 3.12 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0016699 | 0.0016699 | 0.0016699 | 0.0 | 0.02 Other | | 0.39 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24965 ave 24965 max 24965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24965 Ave neighs/atom = 215.216 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118606 -3.2260175 -3.2260175 6.7772145 -0.93446096 0.85174055 20.414364 -3.2260175 0 1118700 -3.2261861 -3.2261861 0.63192002 0.65550143 0.71317762 0.52708102 -3.2261861 0 1118800 -3.2261885 -3.2261885 0.007772398 -0.020948976 0.14464936 -0.10038319 -3.2261885 0 1118900 -3.226189 -3.226189 0.0021018039 -0.013702593 -0.004954736 0.024962741 -3.226189 0 1119000 -3.2261891 -3.2261891 0.034014046 0.041651068 0.036626829 0.023764241 -3.2261891 0 1119100 -3.2261891 -3.2261891 0.00031740242 0.00041491365 0.00026372176 0.00027357186 -3.2261891 0 1119200 -3.2261891 -3.2261891 0.00014455129 0.00013144224 2.4705523e-05 0.00027750611 -3.2261891 0 1119241 -3.2261891 -3.2261891 -4.3021721e-06 -3.4339437e-06 -4.1021243e-07 -9.0623602e-06 -3.2261891 0 Loop time of 7.13536 on 1 procs for 635 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 = -3.22601747671 -3.2261891422 -3.2261891422 Force two-norm initial, final = 0.0305278 1.52526e-08 Force max component initial, final = 0.0294126 1.30559e-08 Final line search alpha, max atom move = 1 1.30559e-08 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4325 | 6.4325 | 6.4325 | 0.0 | 90.15 Neigh | 0.0046117 | 0.0046117 | 0.0046117 | 0.0 | 0.06 Comm | 0.18096 | 0.18096 | 0.18096 | 0.0 | 2.54 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0018489 | 0.0018489 | 0.0018489 | 0.0 | 0.03 Other | | 0.5152 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119241 -3.223697 -3.223697 7.6974742 -1.4977671 1.2128127 23.377377 -3.223697 0 1119300 -3.2239138 -3.2239138 -0.45315936 -0.70654745 -0.63984243 -0.013088187 -3.2239138 0 1119400 -3.2239171 -3.2239171 -0.081844197 -0.22897581 -0.038580427 0.022023646 -3.2239171 0 1119500 -3.2239172 -3.2239172 -0.039767942 -0.051327454 -0.11128422 0.043307845 -3.2239172 0 1119600 -3.2239172 -3.2239172 0.0064666251 0.012179807 0.0072917212 -7.1653244e-05 -3.2239172 0 1119700 -3.2239172 -3.2239172 -0.0014377555 -0.0014108881 -0.0018013147 -0.0011010638 -3.2239172 0 1119800 -3.2239172 -3.2239172 0.00063151202 0.00072446567 0.00082960235 0.00034046803 -3.2239172 0 1119838 -3.2239172 -3.2239172 -0.00027839991 -0.00018252453 -9.9451596e-05 -0.00055322359 -3.2239172 0 Loop time of 6.72956 on 1 procs for 597 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22369703703 -3.22391721465 -3.22391721465 Force two-norm initial, final = 0.034993 8.91569e-07 Force max component initial, final = 0.0336946 7.97327e-07 Final line search alpha, max atom move = 1 7.97327e-07 Iterations, force evaluations = 597 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0691 | 6.0691 | 6.0691 | 0.0 | 90.19 Neigh | 0.02427 | 0.02427 | 0.02427 | 0.0 | 0.36 Comm | 0.18218 | 0.18218 | 0.18218 | 0.0 | 2.71 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0014663 | 0.0014663 | 0.0014663 | 0.0 | 0.02 Other | | 0.4523 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 1119838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119838 -3.2214488 -3.2214488 7.7937928 -1.7817637 1.3407667 23.822375 -3.2214488 0 1119900 -3.2216721 -3.2216721 0.0077805438 -0.29145915 0.48808949 -0.17328871 -3.2216721 0 1120000 -3.2216749 -3.2216749 0.18695952 0.18918641 0.082225887 0.28946625 -3.2216749 0 1120100 -3.221675 -3.221675 0.05130734 0.0082324221 0.075217323 0.070472276 -3.221675 0 1120200 -3.221675 -3.221675 0.001410099 -0.00062507508 0.0014245509 0.0034308213 -3.221675 0 1120300 -3.221675 -3.221675 8.4603912e-05 0.00012640353 6.1148858e-05 6.6259351e-05 -3.221675 0 1120400 -3.221675 -3.221675 -9.948871e-05 -0.00016692952 -7.1126118e-05 -6.0410491e-05 -3.221675 0 1120500 -3.221675 -3.221675 5.1545531e-07 7.0720475e-07 5.3638488e-07 3.0277631e-07 -3.221675 0 1120600 -3.221675 -3.221675 9.0906819e-09 9.710301e-09 -1.4857544e-08 3.2419289e-08 -3.221675 0 1120654 -3.221675 -3.221675 1.2968752e-09 -4.6447769e-09 1.1381455e-09 7.3972569e-09 -3.221675 0 Loop time of 9.10902 on 1 procs for 816 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 = -3.22144878484 -3.22167504953 -3.22167504953 Force two-norm initial, final = 0.0356766 1.27212e-11 Force max component initial, final = 0.0343515 1.06662e-11 Final line search alpha, max atom move = 1 1.06662e-11 Iterations, force evaluations = 816 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.166 | 8.166 | 8.166 | 0.0 | 89.65 Neigh | 0.057386 | 0.057386 | 0.057386 | 0.0 | 0.63 Comm | 0.1778 | 0.1778 | 0.1778 | 0.0 | 1.95 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0018904 | 0.0018904 | 0.0018904 | 0.0 | 0.02 Other | | 0.7056 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120654 -3.2226901 -3.2226901 -3.3449044 -0.69666208 0.73361922 -10.07167 -3.2226901 0 1120700 -3.2227353 -3.2227353 0.35773906 0.43392089 0.49258764 0.14670866 -3.2227353 0 1120800 -3.2227373 -3.2227373 0.17272445 0.23379106 0.31694731 -0.032565018 -3.2227373 0 1120900 -3.2227375 -3.2227375 0.020566986 0.051453531 0.060923818 -0.050676389 -3.2227375 0 1121000 -3.2227375 -3.2227375 -0.001770231 0.017632692 0.0091223476 -0.032065733 -3.2227375 0 1121100 -3.2227375 -3.2227375 0.0015830469 0.0025518088 0.00084662796 0.001350704 -3.2227375 0 1121200 -3.2227375 -3.2227375 2.036162e-05 8.2371336e-06 3.3409128e-05 1.9438599e-05 -3.2227375 0 1121300 -3.2227375 -3.2227375 8.8264636e-07 2.6554794e-07 1.853077e-06 5.2931412e-07 -3.2227375 0 1121400 -3.2227375 -3.2227375 -7.4313619e-08 -9.8852022e-08 -1.0462904e-07 -1.9459791e-08 -3.2227375 0 1121460 -3.2227375 -3.2227375 -1.938653e-08 -1.9775682e-08 -1.8762022e-08 -1.9621885e-08 -3.2227375 0 Loop time of 9.02762 on 1 procs for 806 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 = -3.2226900977 -3.22273750233 -3.22273750233 Force two-norm initial, final = 0.0150878 4.96567e-11 Force max component initial, final = 0.0145301 2.85234e-11 Final line search alpha, max atom move = 1 2.85234e-11 Iterations, force evaluations = 806 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0258 | 8.0258 | 8.0258 | 0.0 | 88.90 Neigh | 0.0015359 | 0.0015359 | 0.0015359 | 0.0 | 0.02 Comm | 0.27079 | 0.27079 | 0.27079 | 0.0 | 3.00 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0019197 | 0.0019197 | 0.0019197 | 0.0 | 0.02 Other | | 0.7273 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121460 -3.2205072 -3.2205072 7.1445216 -2.0481317 1.5951391 21.886558 -3.2205072 0 1121500 -3.2206885 -3.2206885 0.58653154 2.5643148 -0.36788964 -0.4368305 -3.2206885 0 1121600 -3.2206986 -3.2206986 -0.032082716 -0.047530409 -0.00502341 -0.04369433 -3.2206986 0 1121700 -3.2206987 -3.2206987 0.02094247 0.041635603 0.037137858 -0.01594605 -3.2206987 0 1121800 -3.2206987 -3.2206987 -0.003047328 0.001405256 -0.0033386143 -0.0072086257 -3.2206987 0 1121900 -3.2206987 -3.2206987 -0.0008067018 -0.0010851083 -0.00069233771 -0.00064265939 -3.2206987 0 1121952 -3.2206987 -3.2206987 4.0713617e-05 -4.4626759e-05 0.00011447952 5.2288088e-05 -3.2206987 0 Loop time of 5.53982 on 1 procs for 492 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 = -3.22050719841 -3.22069868785 -3.22069868785 Force two-norm initial, final = 0.0328491 2.56228e-07 Force max component initial, final = 0.0315678 1.65182e-07 Final line search alpha, max atom move = 0.5 8.25911e-08 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8733 | 4.8733 | 4.8733 | 0.0 | 87.97 Neigh | 0.022374 | 0.022374 | 0.022374 | 0.0 | 0.40 Comm | 0.19106 | 0.19106 | 0.19106 | 0.0 | 3.45 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.017451 | 0.017451 | 0.017451 | 0.0 | 0.32 Other | | 0.4354 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1121952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121952 -3.21874 -3.21874 6.417648 -1.9069482 1.4265505 19.733342 -3.21874 0 1122000 -3.2188865 -3.2188865 0.029935825 0.87643802 -0.4196582 -0.36697234 -3.2188865 0 1122100 -3.2188957 -3.2188957 0.16870259 0.14962553 0.049981921 0.30650033 -3.2188957 0 1122200 -3.2188965 -3.2188965 0.011481409 0.030745493 0.067746133 -0.0640474 -3.2188965 0 1122300 -3.2188966 -3.2188966 0.0038992951 0.037164825 -0.022419947 -0.0030469932 -3.2188966 0 1122400 -3.2188966 -3.2188966 0.0010195214 0.00019044035 -0.0058167456 0.0086848694 -3.2188966 0 1122500 -3.2188966 -3.2188966 -0.00015489337 -0.00029323961 -4.0734617e-05 -0.00013070587 -3.2188966 0 1122585 -3.2188966 -3.2188966 -3.8509734e-06 -1.9737186e-05 9.2163913e-06 -1.0321254e-06 -3.2188966 0 Loop time of 7.11202 on 1 procs for 633 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 = -3.21874000145 -3.21889659143 -3.21889659143 Force two-norm initial, final = 0.0296167 3.17488e-08 Force max component initial, final = 0.0284749 2.84943e-08 Final line search alpha, max atom move = 1 2.84943e-08 Iterations, force evaluations = 633 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4272 | 6.4272 | 6.4272 | 0.0 | 90.37 Neigh | 0.0046206 | 0.0046206 | 0.0046206 | 0.0 | 0.06 Comm | 0.15138 | 0.15138 | 0.15138 | 0.0 | 2.13 Output | 0.016517 | 0.016517 | 0.016517 | 0.0 | 0.23 Modify | 0.0014699 | 0.0014699 | 0.0014699 | 0.0 | 0.02 Other | | 0.5108 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122585 -3.2172629 -3.2172629 5.4826295 -1.646414 1.2013747 16.892928 -3.2172629 0 1122600 -3.2173559 -3.2173559 1.47833 1.864898 2.5782715 -0.0081794741 -3.2173559 0 1122700 -3.2173783 -3.2173783 0.49496856 0.96211852 0.32938304 0.19340414 -3.2173783 0 1122800 -3.2173787 -3.2173787 -0.015816265 -0.03917089 0.058137499 -0.066415405 -3.2173787 0 1122900 -3.2173787 -3.2173787 -0.0072107918 -0.018854685 -0.013234419 0.010456729 -3.2173787 0 1123000 -3.2173788 -3.2173788 0.0017497686 0.0019628895 0.0017232272 0.0015631891 -3.2173788 0 1123100 -3.2173788 -3.2173788 -3.741663e-06 -4.6303276e-06 -6.5929303e-06 -1.7309067e-09 -3.2173788 0 1123195 -3.2173788 -3.2173788 -2.0257363e-06 7.1864512e-07 -1.1731433e-06 -5.6227109e-06 -3.2173788 0 Loop time of 6.84629 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 = -3.21726286837 -3.217378752 -3.217378752 Force two-norm initial, final = 0.0253468 8.658e-09 Force max component initial, final = 0.0243865 8.11685e-09 Final line search alpha, max atom move = 1 8.11685e-09 Iterations, force evaluations = 610 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1848 | 6.1848 | 6.1848 | 0.0 | 90.34 Neigh | 0.00472 | 0.00472 | 0.00472 | 0.0 | 0.07 Comm | 0.21773 | 0.21773 | 0.21773 | 0.0 | 3.18 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 0.02 Other | | 0.4373 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123195 -3.2160827 -3.2160827 4.4414514 -1.3490405 0.95837998 13.715015 -3.2160827 0 1123200 -3.2161319 -3.2161319 -5.5745975 -3.463926 -1.9745095 -11.285357 -3.2161319 0 1123300 -3.2161585 -3.2161585 -0.10924346 -0.16255279 -0.32936857 0.16419099 -3.2161585 0 1123400 -3.2161596 -3.2161596 0.12689899 0.11987665 0.29879941 -0.037979095 -3.2161596 0 1123500 -3.21616 -3.21616 -0.081778146 -0.21260487 -0.087363608 0.054634044 -3.21616 0 1123600 -3.2161601 -3.2161601 0.015207132 0.035454504 0.0055420444 0.004624849 -3.2161601 0 1123685 -3.2161601 -3.2161601 0.00040092961 -0.00099729163 0.00091611516 0.0012839653 -3.2161601 0 Loop time of 5.5179 on 1 procs for 490 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21608265684 -3.21616007392 -3.21616007392 Force two-norm initial, final = 0.0205743 2.73192e-06 Force max component initial, final = 0.0198063 1.85421e-06 Final line search alpha, max atom move = 1 1.85421e-06 Iterations, force evaluations = 490 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9479 | 4.9479 | 4.9479 | 0.0 | 89.67 Neigh | 0.0047567 | 0.0047567 | 0.0047567 | 0.0 | 0.09 Comm | 0.10882 | 0.10882 | 0.10882 | 0.0 | 1.97 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.02 Other | | 0.4551 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123685 -3.2151935 -3.2151935 3.375131 -1.0249084 0.71869884 10.431602 -3.2151935 0 1123700 -3.2152318 -3.2152318 -0.53392432 -1.5878578 -1.7202008 1.7062857 -3.2152318 0 1123800 -3.2152371 -3.2152371 -0.13819847 0.014131011 -0.33598179 -0.092744637 -3.2152371 0 1123900 -3.215238 -3.215238 0.046953317 -0.19840018 0.20090113 0.138359 -3.215238 0 1124000 -3.2152385 -3.2152385 0.028097665 -0.070859508 0.14274757 0.012404936 -3.2152385 0 1124100 -3.2152389 -3.2152389 0.02710634 0.099789601 0.021294311 -0.039764892 -3.2152389 0 1124200 -3.2152389 -3.2152389 0.013041053 0.018580066 0.0071624847 0.013380608 -3.2152389 0 1124300 -3.2152389 -3.2152389 -0.0035175167 -0.00015158132 -0.004732857 -0.0056681118 -3.2152389 0 1124400 -3.2152389 -3.2152389 0.0063879106 0.0090965987 0.0090497954 0.0010173377 -3.2152389 0 1124494 -3.2152389 -3.2152389 0.00046193115 0.00088943516 0.00072428063 -0.00022792234 -3.2152389 0 Loop time of 9.06149 on 1 procs for 809 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21519345149 -3.21523894111 -3.21523894111 Force two-norm initial, final = 0.0156452 1.706e-06 Force max component initial, final = 0.0150693 1.2852e-06 Final line search alpha, max atom move = 1 1.2852e-06 Iterations, force evaluations = 809 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1196 | 8.1196 | 8.1196 | 0.0 | 89.61 Neigh | 0.019488 | 0.019488 | 0.019488 | 0.0 | 0.22 Comm | 0.26258 | 0.26258 | 0.26258 | 0.0 | 2.90 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0019596 | 0.0019596 | 0.0019596 | 0.0 | 0.02 Other | | 0.6575 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124494 -3.2145859 -3.2145859 2.3182146 -0.690007 0.48726987 7.157381 -3.2145859 0 1124500 -3.2146004 -3.2146004 0.37365447 0.99684074 1.4287421 -1.3046195 -3.2146004 0 1124600 -3.2146077 -3.2146077 0.018484482 0.02513724 0.040378153 -0.010061946 -3.2146077 0 1124700 -3.2146077 -3.2146077 -0.009698306 -0.017549547 -0.0069412571 -0.0046041136 -3.2146077 0 1124800 -3.2146077 -3.2146077 -0.0015861636 -0.00059026654 -0.00247107 -0.0016971542 -3.2146077 0 1124850 -3.2146077 -3.2146077 -3.761105e-06 9.2034783e-07 -6.7092922e-06 -5.4943707e-06 -3.2146077 0 Loop time of 4.02165 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 = -3.21458592731 -3.21460771156 -3.21460771156 Force two-norm initial, final = 0.0107312 3.0764e-07 Force max component initial, final = 0.0103419 6.89632e-08 Final line search alpha, max atom move = 0.5 3.44816e-08 Iterations, force evaluations = 356 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6223 | 3.6223 | 3.6223 | 0.0 | 90.07 Neigh | 0.0031521 | 0.0031521 | 0.0031521 | 0.0 | 0.08 Comm | 0.12169 | 0.12169 | 0.12169 | 0.0 | 3.03 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.02 Other | | 0.2735 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124850 -3.2142514 -3.2142514 1.283439 -0.38414342 0.2637051 3.9707554 -3.2142514 0 1124900 -3.2142579 -3.2142579 -0.068694917 0.23828706 -0.50835737 0.063985558 -3.2142579 0 1125000 -3.2142582 -3.2142582 0.0014900299 0.0082659663 -0.0010560641 -0.0027398125 -3.2142582 0 1125100 -3.2142582 -3.2142582 -0.0027326256 -0.0042023582 -0.0091254934 0.0051299749 -3.2142582 0 1125168 -3.2142582 -3.2142582 0.00082568253 0.00042161573 0.00092920984 0.001126222 -3.2142582 0 Loop time of 3.51269 on 1 procs for 318 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21425144388 -3.21425821123 -3.21425821123 Force two-norm initial, final = 0.00595083 2.29639e-06 Force max component initial, final = 0.00573847 1.6276e-06 Final line search alpha, max atom move = 1 1.6276e-06 Iterations, force evaluations = 318 635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1516 | 3.1516 | 3.1516 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065378 | 0.065378 | 0.065378 | 0.0 | 1.86 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.02 Other | | 0.2949 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125168 -3.2141846 -3.2141846 0.26774219 -0.073156659 0.055743942 0.8206393 -3.2141846 0 1125200 -3.2141848 -3.2141848 0.05358286 -0.010002582 0.083137161 0.087614003 -3.2141848 0 1125300 -3.2141849 -3.2141849 -0.025043424 -0.054410286 -0.048944535 0.028224547 -3.2141849 0 1125400 -3.2141849 -3.2141849 -0.0019230184 0.00085621694 -0.0018682945 -0.0047569775 -3.2141849 0 1125500 -3.2141849 -3.2141849 0.0004951625 0.0013366214 0.00065606227 -0.00050719613 -3.2141849 0 1125600 -3.2141849 -3.2141849 4.2823139e-06 5.6290938e-06 -4.1068524e-06 1.13247e-05 -3.2141849 0 1125700 -3.2141849 -3.2141849 3.5542118e-08 4.6698971e-08 2.3178127e-08 3.6749255e-08 -3.2141849 0 1125800 -3.2141849 -3.2141849 1.2108321e-10 8.8110073e-11 1.4372378e-10 1.3141579e-10 -3.2141849 0 1125863 -3.2141849 -3.2141849 5.8876369e-11 4.3731014e-12 1.2163901e-10 5.0617e-11 -3.2141849 0 Loop time of 7.8129 on 1 procs for 695 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 = -3.21418456863 -3.21418486599 -3.21418486599 Force two-norm initial, final = 0.00122971 2.11328e-13 Force max component initial, final = 0.00118609 1.75811e-13 Final line search alpha, max atom move = 1 1.75811e-13 Iterations, force evaluations = 695 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1252 | 7.1252 | 7.1252 | 0.0 | 91.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19922 | 0.19922 | 0.19922 | 0.0 | 2.55 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.017951 | 0.017951 | 0.017951 | 0.0 | 0.23 Other | | 0.4702 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125863 -3.2143845 -3.2143845 -0.72580429 0.20879569 -0.14908606 -2.2371225 -3.2143845 0 1125900 -3.2143865 -3.2143865 0.11224118 0.079931144 0.35217997 -0.095387572 -3.2143865 0 1126000 -3.2143867 -3.2143867 0.031353634 0.070343287 -0.025676599 0.049394216 -3.2143867 0 1126100 -3.2143867 -3.2143867 0.0038726284 -0.0080913043 0.0092228752 0.010486314 -3.2143867 0 1126200 -3.2143867 -3.2143867 0.0019316756 0.0035012818 0.0027123549 -0.00041860989 -3.2143867 0 1126300 -3.2143867 -3.2143867 -0.00260761 -0.0040141523 -0.0018852189 -0.0019234589 -3.2143867 0 1126400 -3.2143867 -3.2143867 -0.0019128748 -0.0028856721 -0.0012300527 -0.0016228996 -3.2143867 0 1126500 -3.2143867 -3.2143867 -0.0014564153 -0.0021931582 -0.00085706605 -0.0013190216 -3.2143867 0 1126600 -3.2143867 -3.2143867 0.00012552547 0.00038726482 0.00046584559 -0.000476534 -3.2143867 0 1126603 -3.2143867 -3.2143867 1.4817469e-08 9.0018278e-05 -8.4332233e-05 -5.6415923e-06 -3.2143867 0 Loop time of 7.93943 on 1 procs for 740 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 = -3.2143844668 -3.21438669134 -3.21438669134 Force two-norm initial, final = 0.00335151 3.51056e-07 Force max component initial, final = 0.00323343 1.30101e-07 Final line search alpha, max atom move = 0.5 6.50503e-08 Iterations, force evaluations = 740 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3329 | 7.3329 | 7.3329 | 0.0 | 92.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20644 | 0.20644 | 0.20644 | 0.0 | 2.60 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0017655 | 0.0017655 | 0.0017655 | 0.0 | 0.02 Other | | 0.398 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126603 -3.2148545 -3.2148545 -1.681376 0.50385827 -0.34516927 -5.2028171 -3.2148545 0 1126700 -3.2148667 -3.2148667 -0.010244078 0.080743965 -0.091578323 -0.019897875 -3.2148667 0 1126800 -3.2148668 -3.2148668 0.01576427 0.028887914 0.036660502 -0.018255606 -3.2148668 0 1126900 -3.2148668 -3.2148668 -0.0015095965 -0.0025050835 -0.00063232839 -0.0013913775 -3.2148668 0 1126958 -3.2148668 -3.2148668 4.6306356e-08 -9.0795329e-06 -6.2898465e-06 1.5508299e-05 -3.2148668 0 Loop time of 3.98299 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 = -3.21485446575 -3.21486676041 -3.21486676041 Force two-norm initial, final = 0.00779872 6.59003e-08 Force max component initial, final = 0.00751949 2.24136e-08 Final line search alpha, max atom move = 0.5 1.12068e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5628 | 3.5628 | 3.5628 | 0.0 | 89.45 Neigh | 0.001595 | 0.001595 | 0.001595 | 0.0 | 0.04 Comm | 0.03542 | 0.03542 | 0.03542 | 0.0 | 0.89 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.02 Other | | 0.3822 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126958 -3.2156017 -3.2156017 -2.6311302 0.75952568 -0.54723335 -8.1056828 -3.2156017 0 1127000 -3.2156308 -3.2156308 0.041934348 0.47767566 -0.05629891 -0.2955737 -3.2156308 0 1127100 -3.2156318 -3.2156318 0.023417702 0.084537109 0.11562464 -0.12990864 -3.2156318 0 1127200 -3.215632 -3.215632 0.097557933 0.0088937462 0.16432926 0.1194508 -3.215632 0 1127300 -3.215632 -3.215632 1.1467264e-05 -0.033189718 0.0017063617 0.031517758 -3.215632 0 1127400 -3.215632 -3.215632 0.0018780961 0.0001069442 0.0033049232 0.002222421 -3.215632 0 1127500 -3.215632 -3.215632 -0.00019590645 0.00011225532 -0.00041731574 -0.00028265895 -3.215632 0 1127582 -3.215632 -3.215632 8.1144396e-05 -0.00015958892 0.00010151224 0.00030150987 -3.215632 0 Loop time of 7.07817 on 1 procs for 624 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 = -3.21560170066 -3.21563203099 -3.21563203099 Force two-norm initial, final = 0.0121484 5.65676e-07 Force max component initial, final = 0.0117134 4.35704e-07 Final line search alpha, max atom move = 1 4.35704e-07 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2834 | 6.2834 | 6.2834 | 0.0 | 88.77 Neigh | 0.017867 | 0.017867 | 0.017867 | 0.0 | 0.25 Comm | 0.24127 | 0.24127 | 0.24127 | 0.0 | 3.41 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0015156 | 0.0015156 | 0.0015156 | 0.0 | 0.02 Other | | 0.5339 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127582 -3.2166353 -3.2166353 -3.5588282 1.007258 -0.753519 -10.930224 -3.2166353 0 1127600 -3.216684 -3.216684 1.2524802 -2.5374886 3.5868615 2.7080676 -3.216684 0 1127700 -3.2166912 -3.2166912 0.030846775 0.038881206 0.030554647 0.023104471 -3.2166912 0 1127800 -3.2166913 -3.2166913 -0.017465213 -0.085311158 0.023039226 0.0098762924 -3.2166913 0 1127900 -3.2166913 -3.2166913 -0.00013985862 0.0021266107 -0.0017593694 -0.00078681707 -3.2166913 0 1128000 -3.2166913 -3.2166913 0.00065284952 0.0016473849 0.00045228894 -0.00014112527 -3.2166913 0 1128025 -3.2166913 -3.2166913 -0.00025863616 -5.7610246e-05 -0.00041263749 -0.00030566075 -3.2166913 0 Loop time of 5.056 on 1 procs for 443 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 = -3.21663534789 -3.2166912823 -3.2166912823 Force two-norm initial, final = 0.0163816 7.52166e-07 Force max component initial, final = 0.0157918 5.96021e-07 Final line search alpha, max atom move = 1 5.96021e-07 Iterations, force evaluations = 443 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6464 | 4.6464 | 4.6464 | 0.0 | 91.90 Neigh | 0.0016093 | 0.0016093 | 0.0016093 | 0.0 | 0.03 Comm | 0.042801 | 0.042801 | 0.042801 | 0.0 | 0.85 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.02 Other | | 0.3639 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128025 -3.2179625 -3.2179625 -4.4187784 1.257325 -0.93566529 -13.577995 -3.2179625 0 1128100 -3.2180456 -3.2180456 -0.51774199 -0.53859623 -1.0555002 0.040870442 -3.2180456 0 1128200 -3.2180497 -3.2180497 -0.3218834 -0.4043227 -0.11570504 -0.44562247 -3.2180497 0 1128300 -3.2180502 -3.2180502 -0.028548979 0.0097669008 -0.072130373 -0.023283466 -3.2180502 0 1128400 -3.2180502 -3.2180502 -0.0055123983 -0.004579398 -0.0081633574 -0.0037944394 -3.2180502 0 1128500 -3.2180502 -3.2180502 -0.00034544851 0.00029125118 -0.00082193761 -0.00050565912 -3.2180502 0 1128600 -3.2180502 -3.2180502 -1.7329372e-06 1.0104181e-06 -3.0867935e-06 -3.1224361e-06 -3.2180502 0 1128700 -3.2180502 -3.2180502 -3.7313238e-09 -4.9536138e-09 -1.502922e-10 -6.0900656e-09 -3.2180502 0 1128747 -3.2180502 -3.2180502 -5.4884015e-09 -5.3934348e-09 -5.979895e-09 -5.0918747e-09 -3.2180502 0 Loop time of 8.09864 on 1 procs for 722 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 = -3.21796248728 -3.21805020468 -3.21805020468 Force two-norm initial, final = 0.0203552 1.78657e-11 Force max component initial, final = 0.0196118 8.6346e-12 Final line search alpha, max atom move = 0.5 4.3173e-12 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4372 | 7.4372 | 7.4372 | 0.0 | 91.83 Neigh | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.02 Comm | 0.17341 | 0.17341 | 0.17341 | 0.0 | 2.14 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.022043 | 0.022043 | 0.022043 | 0.0 | 0.27 Other | | 0.4641 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128747 -3.2195808 -3.2195808 -5.2293343 1.4419057 -1.1231048 -16.006804 -3.2195808 0 1128800 -3.219699 -3.219699 0.10445245 -0.50693123 0.35306942 0.46721917 -3.219699 0 1128900 -3.2197039 -3.2197039 -0.22458822 -0.35362414 0.027586098 -0.34772661 -3.2197039 0 1129000 -3.2197043 -3.2197043 0.047528987 0.053027683 0.011726384 0.077832893 -3.2197043 0 1129100 -3.2197043 -3.2197043 0.0064632372 -0.019310814 0.050338775 -0.011638249 -3.2197043 0 1129200 -3.2197043 -3.2197043 -0.016119119 -0.051630626 -0.014513357 0.017786624 -3.2197043 0 1129300 -3.2197043 -3.2197043 0.013395449 0.018232326 0.020904988 0.0010490322 -3.2197043 0 1129400 -3.2197043 -3.2197043 -0.0066126804 -0.0026490791 -0.010746059 -0.0064429033 -3.2197043 0 1129500 -3.2197043 -3.2197043 -0.00080712868 -0.00078097954 -0.0012193817 -0.0004210248 -3.2197043 0 1129600 -3.2197043 -3.2197043 -3.6573974e-05 -1.3606624e-05 -4.3845849e-05 -5.2269451e-05 -3.2197043 0 1129700 -3.2197043 -3.2197043 -2.2783392e-06 2.9208937e-06 -3.7568799e-06 -5.9990314e-06 -3.2197043 0 1129800 -3.2197043 -3.2197043 2.701087e-08 -5.399061e-08 7.9182813e-08 5.5840408e-08 -3.2197043 0 1129809 -3.2197043 -3.2197043 -1.8968005e-10 5.7561995e-09 8.4457105e-09 -1.477095e-08 -3.2197043 0 Loop time of 11.9359 on 1 procs for 1062 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 = -3.2195807648 -3.21970434102 -3.21970434102 Force two-norm initial, final = 0.0239972 3.44525e-11 Force max component initial, final = 0.0231121 2.13278e-11 Final line search alpha, max atom move = 0.5 1.06639e-11 Iterations, force evaluations = 1062 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.029 | 11.029 | 11.029 | 0.0 | 92.40 Neigh | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.01 Comm | 0.24136 | 0.24136 | 0.24136 | 0.0 | 2.02 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.018825 | 0.018825 | 0.018825 | 0.0 | 0.16 Other | | 0.6444 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129809 -3.221468 -3.221468 -5.888638 1.5965712 -1.2722959 -17.990189 -3.221468 0 1129900 -3.2216238 -3.2216238 0.99164662 2.0523174 -0.6294484 1.5520708 -3.2216238 0 1130000 -3.2216257 -3.2216257 0.0026131252 0.012384878 -0.0088861313 0.0043406289 -3.2216257 0 1130100 -3.2216258 -3.2216258 0.0071488616 0.015128127 0.0024333522 0.0038851052 -3.2216258 0 1130200 -3.2216258 -3.2216258 -0.0010383884 -0.0024739632 -0.0020566657 0.0014154637 -3.2216258 0 1130300 -3.2216258 -3.2216258 -0.00018222767 -0.00025666403 -0.00029244747 2.4284967e-06 -3.2216258 0 1130400 -3.2216258 -3.2216258 -4.2295839e-05 -5.2928804e-05 -4.9197809e-05 -2.4760905e-05 -3.2216258 0 1130500 -3.2216258 -3.2216258 -8.082879e-06 -8.3778578e-06 -8.9659107e-06 -6.9048683e-06 -3.2216258 0 1130513 -3.2216258 -3.2216258 7.61398e-07 -7.750011e-07 -5.7528918e-07 3.6344843e-06 -3.2216258 0 Loop time of 7.94193 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 = -3.22146802443 -3.22162577517 -3.22162577517 Force two-norm initial, final = 0.0269753 6.30987e-09 Force max component initial, final = 0.0259655 5.24583e-09 Final line search alpha, max atom move = 0.5 2.62292e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1428 | 7.1428 | 7.1428 | 0.0 | 89.94 Neigh | 0.019369 | 0.019369 | 0.019369 | 0.0 | 0.24 Comm | 0.19204 | 0.19204 | 0.19204 | 0.0 | 2.42 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0017107 | 0.0017107 | 0.0017107 | 0.0 | 0.02 Other | | 0.5857 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130513 -3.2235623 -3.2235623 -6.3142986 1.6547697 -1.3725622 -19.225103 -3.2235623 0 1130600 -3.2237427 -3.2237427 -0.074153315 -0.1433211 0.1042388 -0.18337764 -3.2237427 0 1130700 -3.223744 -3.223744 0.003997051 -0.065103177 -0.053632204 0.13072653 -3.223744 0 1130800 -3.223744 -3.223744 -0.033571032 0.0027425368 -0.066068736 -0.037386897 -3.223744 0 1130900 -3.223744 -3.223744 9.9844734e-05 0.0008570386 -0.00027276964 -0.00028473476 -3.223744 0 1131000 -3.223744 -3.223744 0.00097876182 0.0016643394 0.00028975316 0.00098219286 -3.223744 0 1131056 -3.223744 -3.223744 -8.9470811e-06 -6.0860193e-06 -1.626118e-05 -4.4940439e-06 -3.223744 0 Loop time of 6.13404 on 1 procs for 543 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 = -3.22356232699 -3.2237440454 -3.2237440454 Force two-norm initial, final = 0.0288309 3.30005e-08 Force max component initial, final = 0.0277358 2.34507e-08 Final line search alpha, max atom move = 0.5 1.17253e-08 Iterations, force evaluations = 543 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5636 | 5.5636 | 5.5636 | 0.0 | 90.70 Neigh | 0.044507 | 0.044507 | 0.044507 | 0.0 | 0.73 Comm | 0.14717 | 0.14717 | 0.14717 | 0.0 | 2.40 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0012753 | 0.0012753 | 0.0012753 | 0.0 | 0.02 Other | | 0.3773 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 1131056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131056 -3.2257384 -3.2257384 -6.3502957 1.5776229 -1.376082 -19.252428 -3.2257384 0 1131100 -3.2259139 -3.2259139 0.96573641 0.89674065 1.4201796 0.58028898 -3.2259139 0 1131200 -3.2259212 -3.2259212 0.028413846 -0.044946602 -0.040649877 0.17083802 -3.2259212 0 1131300 -3.2259214 -3.2259214 0.01919069 0.0042152815 0.017395349 0.035961441 -3.2259214 0 1131400 -3.2259214 -3.2259214 0.051051824 0.0032855593 0.068815218 0.081054694 -3.2259214 0 1131500 -3.2259214 -3.2259214 -0.0035887479 -0.00088407231 0.0021194308 -0.012001602 -3.2259214 0 1131600 -3.2259214 -3.2259214 -0.00015417693 -0.00017643637 -0.00017071915 -0.00011537527 -3.2259214 0 Loop time of 6.21696 on 1 procs for 544 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 = -3.22573843413 -3.22592144125 -3.22592144125 Force two-norm initial, final = 0.0288735 3.96389e-07 Force max component initial, final = 0.0277626 2.54283e-07 Final line search alpha, max atom move = 1 2.54283e-07 Iterations, force evaluations = 544 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6745 | 5.6745 | 5.6745 | 0.0 | 91.27 Neigh | 0.091172 | 0.091172 | 0.091172 | 0.0 | 1.47 Comm | 0.094857 | 0.094857 | 0.094857 | 0.0 | 1.53 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.02 Other | | 0.3549 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131600 -3.2277834 -3.2277834 -5.785622 1.3164958 -1.2060287 -17.467333 -3.2277834 0 1131700 -3.2279313 -3.2279313 0.53934132 0.93730921 0.71732416 -0.036609396 -3.2279313 0 1131800 -3.2279338 -3.2279338 0.0063227771 0.014437959 -0.076032521 0.080562894 -3.2279338 0 1131900 -3.2279338 -3.2279338 -0.027945645 -0.017023552 -0.018343115 -0.048470267 -3.2279338 0 1132000 -3.2279339 -3.2279339 -0.0063752271 -0.016915237 0.0015156113 -0.0037260554 -3.2279339 0 1132100 -3.2279339 -3.2279339 -0.0092670187 -0.0068552853 -0.018753192 -0.0021925782 -3.2279339 0 1132200 -3.2279339 -3.2279339 -0.0012185121 -0.0038586919 0.001961702 -0.0017585466 -3.2279339 0 1132300 -3.2279339 -3.2279339 0.00021514643 0.00093072288 -0.00033845705 5.3173463e-05 -3.2279339 0 1132400 -3.2279339 -3.2279339 -0.00049902827 -7.4279464e-05 -0.00073141632 -0.00069138901 -3.2279339 0 1132500 -3.2279339 -3.2279339 -4.0980559e-05 -4.9933332e-05 -3.2512838e-05 -4.0495507e-05 -3.2279339 0 1132600 -3.2279339 -3.2279339 -6.0276991e-07 -2.9644503e-06 5.5645412e-07 5.9968648e-07 -3.2279339 0 1132656 -3.2279339 -3.2279339 8.4658345e-08 1.2083378e-06 2.9394087e-07 -1.2483037e-06 -3.2279339 0 Loop time of 11.9978 on 1 procs for 1056 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 = -3.22778335514 -3.22793386388 -3.22793386388 Force two-norm initial, final = 0.0261927 2.86826e-09 Force max component initial, final = 0.0251775 1.79944e-09 Final line search alpha, max atom move = 0.5 8.99721e-10 Iterations, force evaluations = 1056 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.899 | 10.899 | 10.899 | 0.0 | 90.84 Neigh | 0.0016098 | 0.0016098 | 0.0016098 | 0.0 | 0.01 Comm | 0.36807 | 0.36807 | 0.36807 | 0.0 | 3.07 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0027049 | 0.0027049 | 0.0027049 | 0.0 | 0.02 Other | | 0.7263 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 1132656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132656 -3.2293958 -3.2293958 -4.4590014 0.82025275 -0.81360947 -13.383648 -3.2293958 0 1132700 -3.2294743 -3.2294743 -0.10451755 0.18613837 0.28125108 -0.78094211 -3.2294743 0 1132800 -3.2294817 -3.2294817 -0.12541167 0.040168204 -0.34720361 -0.069199614 -3.2294817 0 1132900 -3.2294826 -3.2294826 -0.13193852 -0.2671292 -0.20474479 0.076058428 -3.2294826 0 1133000 -3.2294829 -3.2294829 0.0231564 -0.05248536 0.056834378 0.065120183 -3.2294829 0 1133100 -3.229483 -3.229483 0.0017703431 0.033850673 -0.03833405 0.009794407 -3.229483 0 1133200 -3.229483 -3.229483 -0.0004383514 -0.0054972274 0.0020784241 0.002103749 -3.229483 0 1133300 -3.229483 -3.229483 0.00042976033 0.0064178521 0.00016958156 -0.0052981526 -3.229483 0 1133400 -3.229483 -3.229483 -0.00020008627 0.00045034514 -0.0017760638 0.00072545987 -3.229483 0 1133441 -3.229483 -3.229483 -0.00083956598 -0.00067992147 -0.0011389688 -0.00069980769 -3.229483 0 Loop time of 8.90704 on 1 procs for 785 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 = -3.22939579621 -3.22948297028 -3.22948297028 Force two-norm initial, final = 0.0200504 2.19475e-06 Force max component initial, final = 0.019284 1.64073e-06 Final line search alpha, max atom move = 1 1.64073e-06 Iterations, force evaluations = 785 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8877 | 7.8877 | 7.8877 | 0.0 | 88.56 Neigh | 0.021978 | 0.021978 | 0.021978 | 0.0 | 0.25 Comm | 0.22694 | 0.22694 | 0.22694 | 0.0 | 2.55 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.0018799 | 0.0018799 | 0.0018799 | 0.0 | 0.02 Other | | 0.7682 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133441 -3.2302485 -3.2302485 -2.3121869 0.11536431 -0.17639431 -6.8755308 -3.2302485 0 1133500 -3.2302688 -3.2302688 -0.32044587 0.00085627642 -0.18296116 -0.77923273 -3.2302688 0 1133600 -3.2302707 -3.2302707 -0.033618001 -0.073514453 -0.069870048 0.042530497 -3.2302707 0 1133700 -3.2302709 -3.2302709 -0.10449365 -0.10438361 -0.1037816 -0.10531573 -3.2302709 0 1133800 -3.230271 -3.230271 0.033468299 -0.045354579 0.054854117 0.09090536 -3.230271 0 1133900 -3.230271 -3.230271 0.0046516816 0.0044427241 0.009432718 7.9602582e-05 -3.230271 0 1134000 -3.230271 -3.230271 0.00038869743 0.00080636906 2.7604872e-05 0.00033211835 -3.230271 0 1134100 -3.230271 -3.230271 5.0369306e-06 6.5817048e-07 4.1671529e-06 1.0285469e-05 -3.230271 0 1134152 -3.230271 -3.230271 7.2480176e-10 2.5145333e-07 -4.8741913e-07 2.3814021e-07 -3.230271 0 Loop time of 8.03982 on 1 procs for 711 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 = -3.23024853555 -3.23027096249 -3.23027096249 Force two-norm initial, final = 0.0102737 1.00488e-09 Force max component initial, final = 0.00990396 7.02027e-10 Final line search alpha, max atom move = 0.5 3.51013e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2764 | 7.2764 | 7.2764 | 0.0 | 90.50 Neigh | 0.017869 | 0.017869 | 0.017869 | 0.0 | 0.22 Comm | 0.22747 | 0.22747 | 0.22747 | 0.0 | 2.83 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.02 Other | | 0.5161 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24964 ave 24964 max 24964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24964 Ave neighs/atom = 215.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134152 -3.2301285 -3.2301285 0.38599956 -0.72623126 0.61929737 1.2649326 -3.2301285 0 1134200 -3.2301293 -3.2301293 -0.00077027515 0.13903867 -0.10602593 -0.035323564 -3.2301293 0 1134300 -3.2301293 -3.2301293 0.0024135981 0.0016538457 0.003576124 0.0020108247 -3.2301293 0 1134400 -3.2301293 -3.2301293 4.1719509e-06 -5.6518432e-07 6.3108863e-06 6.7701508e-06 -3.2301293 0 1134500 -3.2301293 -3.2301293 4.5018063e-08 -3.9443065e-09 3.2354072e-08 1.0664442e-07 -3.2301293 0 1134505 -3.2301293 -3.2301293 6.6974501e-08 4.7799006e-08 4.3532704e-08 1.0959179e-07 -3.2301293 0 Loop time of 4.00754 on 1 procs for 353 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 = -3.23012849768 -3.23012926794 -3.23012926794 Force two-norm initial, final = 0.002337 2.51476e-10 Force max component initial, final = 0.00182185 1.5784e-10 Final line search alpha, max atom move = 0.5 7.89202e-11 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5503 | 3.5503 | 3.5503 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10092 | 0.10092 | 0.10092 | 0.0 | 2.52 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.02 Other | | 0.3554 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134505 -3.2290722 -3.2290722 3.1180762 -1.520907 1.3923936 9.4827419 -3.2290722 0 1134600 -3.2291116 -3.2291116 0.020758669 0.037075889 0.040987707 -0.015787589 -3.2291116 0 1134700 -3.2291116 -3.2291116 -0.005673553 0.008596811 0.035346632 -0.060964102 -3.2291116 0 1134800 -3.2291116 -3.2291116 -0.00027718396 -0.00015991374 -0.00017872879 -0.00049290935 -3.2291116 0 1134858 -3.2291116 -3.2291116 2.5964318e-06 5.6692568e-06 1.0619661e-05 -8.4996225e-06 -3.2291116 0 Loop time of 4.1056 on 1 procs for 353 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 = -3.22907217913 -3.2291116474 -3.2291116474 Force two-norm initial, final = 0.0144688 2.95659e-08 Force max component initial, final = 0.013658 1.52973e-08 Final line search alpha, max atom move = 0.5 7.64863e-09 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7971 | 3.7971 | 3.7971 | 0.0 | 92.49 Neigh | 0.01943 | 0.01943 | 0.01943 | 0.0 | 0.47 Comm | 0.068655 | 0.068655 | 0.068655 | 0.0 | 1.67 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.03 Other | | 0.219 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134858 -3.2273538 -3.2273538 5.2541267 -2.1284508 1.9427851 15.948046 -3.2273538 0 1134900 -3.2274526 -3.2274526 -0.35167313 0.1354763 -1.1759235 -0.014572213 -3.2274526 0 1135000 -3.2274606 -3.2274606 0.076605709 0.065482827 0.22751304 -0.063178742 -3.2274606 0 1135100 -3.2274611 -3.2274611 0.08764163 0.11569289 0.080274292 0.066957713 -3.2274611 0 1135200 -3.2274612 -3.2274612 0.031062399 -0.010662624 0.041162604 0.062687218 -3.2274612 0 1135300 -3.2274613 -3.2274613 0.0031787638 -0.024568047 0.031068914 0.0030354254 -3.2274613 0 1135400 -3.2274613 -3.2274613 -0.0025257177 -0.00080011886 -0.0036755889 -0.0031014454 -3.2274613 0 1135500 -3.2274613 -3.2274613 0.002449514 -0.00069237051 0.006047744 0.0019931684 -3.2274613 0 1135562 -3.2274613 -3.2274613 -3.1582423e-05 -0.00018822196 0.00023406091 -0.00014058622 -3.2274613 0 Loop time of 8.06841 on 1 procs for 704 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 = -3.22735377548 -3.22746129144 -3.22746129144 Force two-norm initial, final = 0.0241696 5.85276e-07 Force max component initial, final = 0.022974 3.3725e-07 Final line search alpha, max atom move = 0.5 1.68625e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1478 | 7.1478 | 7.1478 | 0.0 | 88.59 Neigh | 0.053451 | 0.053451 | 0.053451 | 0.0 | 0.66 Comm | 0.25302 | 0.25302 | 0.25302 | 0.0 | 3.14 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0017765 | 0.0017765 | 0.0017765 | 0.0 | 0.02 Other | | 0.6121 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135562 -3.2253267 -3.2253267 6.4966921 -2.4603914 2.2155984 19.734869 -3.2253267 0 1135600 -3.2254696 -3.2254696 -1.8997452 -2.4718011 -2.0595276 -1.167907 -3.2254696 0 1135700 -3.225487 -3.225487 0.057906713 0.044367067 0.070466842 0.05888623 -3.225487 0 1135800 -3.225487 -3.225487 -0.002226346 -0.0019015264 -0.0016635672 -0.0031139444 -3.225487 0 1135900 -3.225487 -3.225487 4.1359488e-06 6.4751762e-05 -0.00021876763 0.00016642371 -3.225487 0 1135918 -3.225487 -3.225487 2.2531273e-08 -2.076205e-07 -1.6248943e-08 2.9146327e-07 -3.225487 0 Loop time of 4.04678 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 = -3.22532667746 -3.22548704697 -3.22548704697 Force two-norm initial, final = 0.0298383 3.01043e-08 Force max component initial, final = 0.0284375 7.52345e-09 Final line search alpha, max atom move = 0.5 3.76172e-09 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6184 | 3.6184 | 3.6184 | 0.0 | 89.41 Neigh | 0.038347 | 0.038347 | 0.038347 | 0.0 | 0.95 Comm | 0.1866 | 0.1866 | 0.1866 | 0.0 | 4.61 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.02 Other | | 0.2023 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24941 ave 24941 max 24941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24941 Ave neighs/atom = 215.009 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135918 -3.2232776 -3.2232776 6.8640875 -2.5175587 2.2038615 20.905959 -3.2232776 0 1136000 -3.2234545 -3.2234545 -0.11045366 -0.06970457 -0.076149065 -0.18550734 -3.2234545 0 1136100 -3.2234551 -3.2234551 -0.056618259 -0.070107665 -0.067900857 -0.031846256 -3.2234551 0 1136200 -3.2234551 -3.2234551 -0.0030183656 -0.014174904 -0.014133616 0.019253422 -3.2234551 0 1136300 -3.2234551 -3.2234551 0.0026485504 0.0059951123 -0.001429571 0.0033801099 -3.2234551 0 1136400 -3.2234551 -3.2234551 -0.00026135205 -0.00045528306 -9.9716238e-05 -0.00022905686 -3.2234551 0 1136470 -3.2234551 -3.2234551 -3.0850204e-07 -6.5196699e-07 -1.5819224e-07 -1.1534688e-07 -3.2234551 0 Loop time of 6.32217 on 1 procs for 552 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 = -3.22327759165 -3.22345508928 -3.22345508928 Force two-norm initial, final = 0.0315614 1.1274e-09 Force max component initial, final = 0.0301363 9.40326e-10 Final line search alpha, max atom move = 0.5 4.70163e-10 Iterations, force evaluations = 552 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7541 | 5.7541 | 5.7541 | 0.0 | 91.01 Neigh | 0.02167 | 0.02167 | 0.02167 | 0.0 | 0.34 Comm | 0.078538 | 0.078538 | 0.078538 | 0.0 | 1.24 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.02 Other | | 0.4663 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136470 -3.2213847 -3.2213847 6.5896668 -2.3555507 2.0213005 20.103251 -3.2213847 0 1136500 -3.2215276 -3.2215276 -0.98266753 -1.9814445 1.094088 -2.0606461 -3.2215276 0 1136600 -3.2215477 -3.2215477 0.18508233 -0.13966494 -0.21379212 0.90870404 -3.2215477 0 1136700 -3.2215481 -3.2215481 0.031285799 0.012772696 0.018774046 0.062310655 -3.2215481 0 1136800 -3.2215481 -3.2215481 -0.0092887969 -0.019945068 -0.017531552 0.0096102289 -3.2215481 0 1136900 -3.2215481 -3.2215481 -0.0033033855 -0.0013720499 0.014624184 -0.023162291 -3.2215481 0 1137000 -3.2215481 -3.2215481 -0.00040953681 -0.00022447475 -0.0015082258 0.00050409006 -3.2215481 0 1137100 -3.2215481 -3.2215481 2.2730521e-05 -0.00014349992 0.00010201184 0.00010967965 -3.2215481 0 1137127 -3.2215481 -3.2215481 2.7496265e-06 -9.204296e-05 3.3037382e-05 6.7254457e-05 -3.2215481 0 Loop time of 7.45925 on 1 procs for 657 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 = -3.22138471393 -3.22154811618 -3.22154811618 Force two-norm initial, final = 0.0303139 1.71851e-07 Force max component initial, final = 0.0289912 1.32803e-07 Final line search alpha, max atom move = 1 1.32803e-07 Iterations, force evaluations = 657 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5424 | 6.5424 | 6.5424 | 0.0 | 87.71 Neigh | 0.053509 | 0.053509 | 0.053509 | 0.0 | 0.72 Comm | 0.23541 | 0.23541 | 0.23541 | 0.0 | 3.16 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.018018 | 0.018018 | 0.018018 | 0.0 | 0.24 Other | | 0.6096 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137127 -3.2197384 -3.2197384 5.8945624 -2.0757619 1.7430133 18.016436 -3.2197384 0 1137200 -3.2198614 -3.2198614 0.13148892 0.52248956 0.7104776 -0.8385004 -3.2198614 0 1137300 -3.219869 -3.219869 -0.063913872 -0.05389259 -0.20235234 0.064503318 -3.219869 0 1137400 -3.21987 -3.21987 -0.0081967728 0.030364437 -0.03171653 -0.023238226 -3.21987 0 1137500 -3.2198702 -3.2198702 -0.050081131 -0.064326231 -0.069716857 -0.016200305 -3.2198702 0 1137600 -3.2198702 -3.2198702 0.001716159 0.0031760738 0.0039112102 -0.0019388069 -3.2198702 0 1137700 -3.2198702 -3.2198702 -9.5906359e-06 -1.3385174e-05 -1.1552744e-05 -3.8339898e-06 -3.2198702 0 1137800 -3.2198702 -3.2198702 1.6377077e-07 3.4296008e-07 3.1350758e-07 -1.6515533e-07 -3.2198702 0 1137831 -3.2198702 -3.2198702 1.1282449e-08 -4.4129951e-08 -2.2169875e-08 1.0014717e-07 -3.2198702 0 Loop time of 8.03601 on 1 procs for 704 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 = -3.21973838531 -3.21987019726 -3.21987019726 Force two-norm initial, final = 0.0271443 2.05055e-10 Force max component initial, final = 0.0259924 1.4448e-10 Final line search alpha, max atom move = 0.5 7.224e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1354 | 7.1354 | 7.1354 | 0.0 | 88.79 Neigh | 0.037353 | 0.037353 | 0.037353 | 0.0 | 0.46 Comm | 0.25526 | 0.25526 | 0.25526 | 0.0 | 3.18 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.018086 | 0.018086 | 0.018086 | 0.0 | 0.23 Other | | 0.5896 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137831 -3.2183766 -3.2183766 4.9716396 -1.7323349 1.4247254 15.222528 -3.2183766 0 1137900 -3.2184704 -3.2184704 0.22283439 0.15626796 0.24760155 0.26463368 -3.2184704 0 1138000 -3.2184716 -3.2184716 -0.010425914 -0.0064277999 -0.0076261624 -0.017223779 -3.2184716 0 1138100 -3.2184716 -3.2184716 0.00063122596 0.0012456567 -0.00040744626 0.0010554674 -3.2184716 0 1138191 -3.2184716 -3.2184716 -2.952169e-07 -3.8764576e-06 1.615133e-06 1.3756738e-06 -3.2184716 0 Loop time of 4.06162 on 1 procs for 360 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 = -3.21837662219 -3.21847162484 -3.21847162484 Force two-norm initial, final = 0.0229194 2.58625e-07 Force max component initial, final = 0.02197 5.18259e-08 Final line search alpha, max atom move = 0.5 2.59129e-08 Iterations, force evaluations = 360 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6802 | 3.6802 | 3.6802 | 0.0 | 90.61 Neigh | 0.02108 | 0.02108 | 0.02108 | 0.0 | 0.52 Comm | 0.13903 | 0.13903 | 0.13903 | 0.0 | 3.42 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.00 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.02 Other | | 0.2203 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138191 -3.2173095 -3.2173095 3.9461547 -1.3541205 1.1018758 12.090709 -3.2173095 0 1138200 -3.2173542 -3.2173542 -1.9342703 4.1798769 -6.7835016 -3.1991862 -3.2173542 0 1138300 -3.2173702 -3.2173702 -0.0088678294 0.0005733583 -0.0052765109 -0.021900335 -3.2173702 0 1138400 -3.2173703 -3.2173703 0.033920841 0.039138062 0.053559014 0.009065445 -3.2173703 0 1138500 -3.2173703 -3.2173703 -6.1149785e-05 -5.2740497e-05 -2.7979742e-05 -0.00010272912 -3.2173703 0 1138546 -3.2173703 -3.2173703 2.0415919e-08 1.8082082e-07 -3.4422673e-07 2.2465367e-07 -3.2173703 0 Loop time of 4.02278 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 = -3.21730954256 -3.21737026349 -3.21737026349 Force two-norm initial, final = 0.0181934 1.99381e-08 Force max component initial, final = 0.0174558 5.04537e-09 Final line search alpha, max atom move = 0.5 2.52268e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5713 | 3.5713 | 3.5713 | 0.0 | 88.78 Neigh | 0.020201 | 0.020201 | 0.020201 | 0.0 | 0.50 Comm | 0.13761 | 0.13761 | 0.13761 | 0.0 | 3.42 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.02 Other | | 0.2926 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1138546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138546 -3.216535 -3.216535 2.8846327 -0.9711873 0.78520628 8.8398793 -3.216535 0 1138600 -3.2165666 -3.2165666 -0.23266047 -0.24717694 -0.17192563 -0.27887884 -3.2165666 0 1138700 -3.2165679 -3.2165679 0.018802406 -0.04636942 -0.013014614 0.11579125 -3.2165679 0 1138800 -3.2165679 -3.2165679 0.033180431 0.052633429 0.041698226 0.0052096396 -3.2165679 0 1138900 -3.216568 -3.216568 -9.1849644e-06 7.7690982e-06 -2.9000671e-05 -6.32332e-06 -3.216568 0 1139000 -3.216568 -3.216568 0.00048277775 0.00025837867 0.00032784189 0.0008621127 -3.216568 0 1139038 -3.216568 -3.216568 8.6347456e-05 5.9105609e-05 7.9444969e-05 0.00012049179 -3.216568 0 Loop time of 5.50885 on 1 procs for 492 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21653499015 -3.21656795234 -3.21656795234 Force two-norm initial, final = 0.0132944 2.29358e-07 Force max component initial, final = 0.012766 1.74006e-07 Final line search alpha, max atom move = 1 1.74006e-07 Iterations, force evaluations = 492 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9446 | 4.9446 | 4.9446 | 0.0 | 89.76 Neigh | 0.019559 | 0.019559 | 0.019559 | 0.0 | 0.36 Comm | 0.074687 | 0.074687 | 0.074687 | 0.0 | 1.36 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.02 Other | | 0.4687 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139038 -3.2160468 -3.2160468 1.8237927 -0.60692413 0.49116002 5.5871422 -3.2160468 0 1139100 -3.21606 -3.21606 0.12440905 0.065440502 0.156082 0.15170466 -3.21606 0 1139200 -3.2160602 -3.2160602 -0.035337612 -0.053455332 -0.029167907 -0.023389597 -3.2160602 0 1139300 -3.2160602 -3.2160602 0.0026488842 0.0015189695 0.0046462667 0.0017814165 -3.2160602 0 1139400 -3.2160602 -3.2160602 9.0431644e-05 -0.00045769508 0.00032092472 0.00040806529 -3.2160602 0 1139500 -3.2160602 -3.2160602 -2.197831e-06 3.5616895e-06 -9.226089e-06 -9.2909352e-07 -3.2160602 0 1139600 -3.2160602 -3.2160602 -1.844331e-08 -2.7228423e-08 2.9113836e-08 -5.7215343e-08 -3.2160602 0 1139636 -3.2160602 -3.2160602 -5.0266881e-09 -2.5234244e-08 1.0429893e-08 -2.7571318e-10 -3.2160602 0 Loop time of 6.73486 on 1 procs for 598 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 = -3.21604684752 -3.21606024542 -3.21606024542 Force two-norm initial, final = 0.00840023 4.06823e-11 Force max component initial, final = 0.00807023 3.64542e-11 Final line search alpha, max atom move = 1 3.64542e-11 Iterations, force evaluations = 598 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0844 | 6.0844 | 6.0844 | 0.0 | 90.34 Neigh | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 0.02 Comm | 0.2462 | 0.2462 | 0.2462 | 0.0 | 3.66 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.02 Other | | 0.401 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139636 -3.2158394 -3.2158394 0.78061571 -0.25268829 0.20827841 2.386257 -3.2158394 0 1139700 -3.2158419 -3.2158419 -0.0084261654 0.0040603378 0.043549005 -0.072887838 -3.2158419 0 1139800 -3.2158419 -3.2158419 -0.004207045 -0.026716049 -0.0030816908 0.017176604 -3.2158419 0 1139900 -3.2158419 -3.2158419 0.0021986319 0.0024045453 0.0013984463 0.0027929041 -3.2158419 0 1140000 -3.2158419 -3.2158419 0.00032666617 0.00047720014 0.00052635234 -2.3553969e-05 -3.2158419 0 1140100 -3.2158419 -3.2158419 1.6737829e-05 4.260608e-05 2.8413584e-05 -2.0806177e-05 -3.2158419 0 1140200 -3.2158419 -3.2158419 2.2484856e-08 3.4234266e-08 3.4488157e-08 -1.2678538e-09 -3.2158419 0 1140285 -3.2158419 -3.2158419 -3.725471e-09 -2.6712285e-08 -2.0784499e-08 3.6320371e-08 -3.2158419 0 Loop time of 7.21077 on 1 procs for 649 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21583942283 -3.21584191136 -3.21584191136 Force two-norm initial, final = 0.00358667 7.31032e-11 Force max component initial, final = 0.00344724 5.24693e-11 Final line search alpha, max atom move = 1 5.24693e-11 Iterations, force evaluations = 649 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5407 | 6.5407 | 6.5407 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22323 | 0.22323 | 0.22323 | 0.0 | 3.10 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.00 Modify | 0.017716 | 0.017716 | 0.017716 | 0.0 | 0.25 Other | | 0.4289 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140285 -3.2159102 -3.2159102 -0.24599122 0.074629249 -0.063142499 -0.74946042 -3.2159102 0 1140300 -3.2159104 -3.2159104 -0.07343523 -0.15364887 -0.062858943 -0.0037978777 -3.2159104 0 1140400 -3.2159104 -3.2159104 0.0157059 0.0091780415 0.030593873 0.0073457862 -3.2159104 0 1140500 -3.2159104 -3.2159104 0.0027171504 0.0038747753 -0.001476015 0.0057526909 -3.2159104 0 1140600 -3.2159104 -3.2159104 -0.0002789321 -0.0014630315 0.000606567 1.966822e-05 -3.2159104 0 1140700 -3.2159104 -3.2159104 -6.501883e-06 -2.4030384e-05 -1.1982364e-05 1.6507099e-05 -3.2159104 0 1140800 -3.2159104 -3.2159104 -4.8125676e-06 -6.415061e-06 2.2304445e-06 -1.0253086e-05 -3.2159104 0 1140882 -3.2159104 -3.2159104 -1.3064076e-08 4.3477845e-08 -4.3095777e-08 -3.9574296e-08 -3.2159104 0 Loop time of 6.75392 on 1 procs for 597 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 = -3.21591017478 -3.21591041849 -3.21591041849 Force two-norm initial, final = 0.00112427 1.12985e-10 Force max component initial, final = 0.00108275 6.28115e-11 Final line search alpha, max atom move = 1 6.28115e-11 Iterations, force evaluations = 597 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1589 | 6.1589 | 6.1589 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11361 | 0.11361 | 0.11361 | 0.0 | 1.68 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0178 | 0.0178 | 0.0178 | 0.0 | 0.26 Other | | 0.4634 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140882 -3.21626 -3.21626 -1.2358072 0.41000913 -0.32708899 -3.7903418 -3.21626 0 1140900 -3.2162657 -3.2162657 -0.10985079 -0.19214238 -0.079825418 -0.057584561 -3.2162657 0 1141000 -3.2162664 -3.2162664 -0.04603958 -0.063910026 -0.02312799 -0.051080724 -3.2162664 0 1141100 -3.2162665 -3.2162665 0.002985286 0.0040034846 0.017172475 -0.012220102 -3.2162665 0 1141200 -3.2162665 -3.2162665 0.01765907 0.017466935 0.022559343 0.012950932 -3.2162665 0 1141300 -3.2162665 -3.2162665 0.0005748557 -0.00011729827 5.9915664e-05 0.0017819497 -3.2162665 0 1141400 -3.2162665 -3.2162665 -3.75715e-06 -3.0604173e-06 -5.0459194e-06 -3.1651133e-06 -3.2162665 0 1141402 -3.2162665 -3.2162665 2.0310198e-06 -2.5467508e-06 1.5372906e-06 7.1025197e-06 -3.2162665 0 Loop time of 5.86604 on 1 procs for 520 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 = -3.21626000711 -3.21626646377 -3.21626646377 Force two-norm initial, final = 0.00569641 1.16561e-08 Force max component initial, final = 0.00547583 1.02608e-08 Final line search alpha, max atom move = 1 1.02608e-08 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2953 | 5.2953 | 5.2953 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12523 | 0.12523 | 0.12523 | 0.0 | 2.13 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.050134 | 0.050134 | 0.050134 | 0.0 | 0.85 Other | | 0.3951 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141402 -3.2168933 -3.2168933 -2.2118086 0.71755832 -0.59218975 -6.7607945 -3.2168933 0 1141500 -3.2169137 -3.2169137 0.23048606 0.30802936 0.37340937 0.010019463 -3.2169137 0 1141600 -3.2169141 -3.2169141 -0.044189759 -0.012169918 -0.059509179 -0.060890182 -3.2169141 0 1141700 -3.2169141 -3.2169141 0.0060044289 0.011161429 -0.0062535499 0.013105408 -3.2169141 0 1141800 -3.2169141 -3.2169141 -0.0038377896 -0.0029727715 -0.0036679812 -0.0048726163 -3.2169141 0 1141900 -3.2169142 -3.2169142 -0.0012641881 -0.0011115058 -0.0013554277 -0.0013256309 -3.2169142 0 1142000 -3.2169142 -3.2169142 -2.2408055e-05 -2.5577736e-05 -3.0881446e-05 -1.0764984e-05 -3.2169142 0 1142100 -3.2169142 -3.2169142 -6.9885735e-07 -1.041411e-06 -1.3496663e-06 2.9450535e-07 -3.2169142 0 1142106 -3.2169142 -3.2169142 1.1145363e-07 2.485947e-07 1.8782192e-07 -1.0205573e-07 -3.2169142 0 Loop time of 7.85758 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 = -3.21689327469 -3.21691415066 -3.21691415066 Force two-norm initial, final = 0.0101601 5.27763e-10 Force max component initial, final = 0.00976626 3.59042e-10 Final line search alpha, max atom move = 0.5 1.79521e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0327 | 7.0327 | 7.0327 | 0.0 | 89.50 Neigh | 0.0017462 | 0.0017462 | 0.0017462 | 0.0 | 0.02 Comm | 0.21991 | 0.21991 | 0.21991 | 0.0 | 2.80 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0015745 | 0.0015745 | 0.0015745 | 0.0 | 0.02 Other | | 0.6014 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142106 -3.2178161 -3.2178161 -3.150461 1.0177542 -0.8513035 -9.6178338 -3.2178161 0 1142200 -3.2178588 -3.2178588 0.54200604 0.45980516 0.26502597 0.90118697 -3.2178588 0 1142300 -3.2178591 -3.2178591 -0.02994003 -0.057303597 -0.05663486 0.024118368 -3.2178591 0 1142400 -3.2178591 -3.2178591 -0.0086642332 -0.0021066956 -0.037107973 0.013221969 -3.2178591 0 1142500 -3.2178591 -3.2178591 0.0007798183 0.0010242843 0.00081514006 0.00050003058 -3.2178591 0 1142584 -3.2178591 -3.2178591 -0.00018267124 -0.00011471258 0.00020868104 -0.00064198218 -3.2178591 0 Loop time of 5.58982 on 1 procs for 478 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21781614525 -3.21785908325 -3.21785908325 Force two-norm initial, final = 0.0144559 9.92414e-07 Force max component initial, final = 0.0138911 9.27216e-07 Final line search alpha, max atom move = 1 9.27216e-07 Iterations, force evaluations = 478 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1114 | 5.1114 | 5.1114 | 0.0 | 91.44 Neigh | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.03 Comm | 0.14021 | 0.14021 | 0.14021 | 0.0 | 2.51 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.02 Other | | 0.3353 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142584 -3.2190321 -3.2190321 -4.0336163 1.3184179 -1.1097809 -12.309486 -3.2190321 0 1142600 -3.219093 -3.219093 1.7604042 5.7726869 -0.83771135 0.34623699 -3.219093 0 1142700 -3.2191021 -3.2191021 -0.36546001 -0.52340048 -0.14381985 -0.4291597 -3.2191021 0 1142800 -3.2191035 -3.2191035 -0.030771357 0.013638748 -0.10770878 0.001755962 -3.2191035 0 1142900 -3.2191036 -3.2191036 0.0014916392 -0.018758085 0.052907224 -0.029674222 -3.2191036 0 1143000 -3.2191036 -3.2191036 0.0011267739 -0.0037925238 -0.003821095 0.01099394 -3.2191036 0 1143100 -3.2191036 -3.2191036 0.026796148 0.016952466 0.02239164 0.041044338 -3.2191036 0 1143200 -3.2191036 -3.2191036 0.000987444 5.7617732e-07 -0.00071764645 0.0036794023 -3.2191036 0 1143300 -3.2191036 -3.2191036 -6.3796487e-05 -0.0001971664 5.0749099e-05 -4.4972155e-05 -3.2191036 0 1143400 -3.2191036 -3.2191036 0.00021171598 0.00031029364 0.00030864746 1.6206854e-05 -3.2191036 0 1143500 -3.2191036 -3.2191036 -7.0259947e-05 -0.00011468954 -0.00010163832 5.5480204e-06 -3.2191036 0 1143600 -3.2191036 -3.2191036 1.6662001e-05 5.2585559e-05 4.7690465e-05 -5.029002e-05 -3.2191036 0 1143646 -3.2191036 -3.2191036 -1.6823019e-07 -6.1460671e-06 -5.1047496e-06 1.0746126e-05 -3.2191036 0 Loop time of 11.9617 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 = -3.21903213577 -3.21910364363 -3.21910364363 Force two-norm initial, final = 0.0185095 2.06513e-08 Force max component initial, final = 0.0177744 1.5517e-08 Final line search alpha, max atom move = 0.5 7.75851e-09 Iterations, force evaluations = 1062 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.868 | 10.868 | 10.868 | 0.0 | 90.85 Neigh | 0.019412 | 0.019412 | 0.019412 | 0.0 | 0.16 Comm | 0.26004 | 0.26004 | 0.26004 | 0.0 | 2.17 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.018834 | 0.018834 | 0.018834 | 0.0 | 0.16 Other | | 0.7952 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1143646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143646 -3.220536 -3.220536 -4.835864 1.5916774 -1.3615598 -14.73771 -3.220536 0 1143700 -3.2206347 -3.2206347 0.34891897 1.2826676 -1.5626623 1.3267517 -3.2206347 0 1143800 -3.2206398 -3.2206398 -0.13022344 -0.037301042 -0.061712294 -0.29165698 -3.2206398 0 1143900 -3.2206398 -3.2206398 0.011030254 0.020537885 -0.005448579 0.018001456 -3.2206398 0 1144000 -3.2206398 -3.2206398 -0.0018759032 -0.013291763 0.011339368 -0.0036753141 -3.2206398 0 1144100 -3.2206398 -3.2206398 -0.00022609685 -4.78876e-05 -0.00045136832 -0.00017903463 -3.2206398 0 1144179 -3.2206398 -3.2206398 -1.115756e-07 1.2266019e-05 1.0554374e-05 -2.3155121e-05 -3.2206398 0 Loop time of 6.05154 on 1 procs for 533 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 = -3.22053595228 -3.22063984201 -3.22063984201 Force two-norm initial, final = 0.0221714 6.05479e-08 Force max component initial, final = 0.0212741 3.34253e-08 Final line search alpha, max atom move = 0.5 1.67126e-08 Iterations, force evaluations = 533 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4247 | 5.4247 | 5.4247 | 0.0 | 89.64 Neigh | 0.021228 | 0.021228 | 0.021228 | 0.0 | 0.35 Comm | 0.14251 | 0.14251 | 0.14251 | 0.0 | 2.35 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0012798 | 0.0012798 | 0.0012798 | 0.0 | 0.02 Other | | 0.4616 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 1144179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144179 -3.2223016 -3.2223016 -5.4927236 1.8366361 -1.5965721 -16.718235 -3.2223016 0 1144200 -3.2224145 -3.2224145 0.2238692 0.48340502 -1.5671623 1.7553649 -3.2224145 0 1144300 -3.2224347 -3.2224347 -0.7016825 -0.62320685 -0.012102859 -1.4697378 -3.2224347 0 1144400 -3.2224367 -3.2224367 0.0065350729 0.10544093 -0.031513362 -0.054322345 -3.2224367 0 1144500 -3.2224368 -3.2224368 -0.0054116937 0.018660904 -0.028386899 -0.006509086 -3.2224368 0 1144600 -3.2224368 -3.2224368 -0.012906233 -0.0045943221 -0.0016710725 -0.032453306 -3.2224368 0 1144700 -3.2224368 -3.2224368 0.00046841408 0.00032589795 5.7114858e-05 0.0010222294 -3.2224368 0 1144725 -3.2224368 -3.2224368 2.7836954e-07 -2.5063058e-05 -2.0129794e-05 4.602796e-05 -3.2224368 0 Loop time of 6.1175 on 1 procs for 546 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22230156176 -3.2224368257 -3.2224368257 Force two-norm initial, final = 0.0251682 1.10205e-07 Force max component initial, final = 0.0241244 6.64201e-08 Final line search alpha, max atom move = 1 6.64201e-08 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5386 | 5.5386 | 5.5386 | 0.0 | 90.54 Neigh | 0.019437 | 0.019437 | 0.019437 | 0.0 | 0.32 Comm | 0.16442 | 0.16442 | 0.16442 | 0.0 | 2.69 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.02 Other | | 0.3936 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144725 -3.2242641 -3.2242641 -5.909229 2.0058225 -1.7895403 -17.943969 -3.2242641 0 1144800 -3.2244147 -3.2244147 0.73754428 0.023029699 0.68925351 1.5003496 -3.2244147 0 1144900 -3.2244206 -3.2244206 -0.033917861 0.13548904 0.13700657 -0.37424919 -3.2244206 0 1145000 -3.2244212 -3.2244212 0.079487664 0.12990729 -0.028420902 0.13697661 -3.2244212 0 1145100 -3.2244213 -3.2244213 -0.032241772 -0.078724983 -0.0197471 0.0017467683 -3.2244213 0 1145200 -3.2244213 -3.2244213 -0.0027165293 -0.015183251 -0.0049427016 0.011976365 -3.2244213 0 1145300 -3.2244213 -3.2244213 0.00012182748 4.6347206e-05 0.00010324551 0.00021588972 -3.2244213 0 1145400 -3.2244213 -3.2244213 9.5891651e-05 6.554662e-05 0.00019646015 2.5668185e-05 -3.2244213 0 1145431 -3.2244213 -3.2244213 -7.9956696e-09 4.6207166e-08 -3.7012711e-08 -3.3181463e-08 -3.2244213 0 Loop time of 7.92815 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 = -3.2242641047 -3.22442133244 -3.22442133244 Force two-norm initial, final = 0.0270364 1.26308e-08 Force max component initial, final = 0.0258828 2.59081e-09 Final line search alpha, max atom move = 0.5 1.2954e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0442 | 7.0442 | 7.0442 | 0.0 | 88.85 Neigh | 0.03875 | 0.03875 | 0.03875 | 0.0 | 0.49 Comm | 0.20116 | 0.20116 | 0.20116 | 0.0 | 2.54 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.017883 | 0.017883 | 0.017883 | 0.0 | 0.23 Other | | 0.6258 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 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 : 1145431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145431 -3.2262962 -3.2262962 -5.9190305 2.07533 -1.886914 -17.945508 -3.2262962 0 1145500 -3.2264417 -3.2264417 0.44386628 0.65618268 1.3557184 -0.68030226 -3.2264417 0 1145600 -3.2264521 -3.2264521 0.10709736 0.74196709 -0.48594932 0.065274297 -3.2264521 0 1145700 -3.2264538 -3.2264538 -0.0071035526 -0.22271636 0.16735842 0.034047287 -3.2264538 0 1145800 -3.2264542 -3.2264542 0.13030749 0.22419922 -0.015475358 0.18219861 -3.2264542 0 1145900 -3.2264542 -3.2264542 0.019111185 0.04166322 -0.019933507 0.035603843 -3.2264542 0 1146000 -3.2264542 -3.2264542 0.00036908646 0.0018030317 -0.0022132141 0.0015174418 -3.2264542 0 1146061 -3.2264542 -3.2264542 -2.0995028e-05 4.8562993e-06 -2.9576115e-05 -3.8265268e-05 -3.2264542 0 Loop time of 7.08017 on 1 procs for 630 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 = -3.22629617096 -3.22645420798 -3.22645420798 Force two-norm initial, final = 0.0270728 8.21391e-08 Force max component initial, final = 0.0258743 5.51752e-08 Final line search alpha, max atom move = 1 5.51752e-08 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2698 | 6.2698 | 6.2698 | 0.0 | 88.55 Neigh | 0.0046821 | 0.0046821 | 0.0046821 | 0.0 | 0.07 Comm | 0.21486 | 0.21486 | 0.21486 | 0.0 | 3.03 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.02 Other | | 0.5892 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146061 -3.228184 -3.228184 -5.336444 1.9745483 -1.8250891 -16.158791 -3.228184 0 1146100 -3.2283029 -3.2283029 -0.35430124 -0.54080599 -0.17129934 -0.35079839 -3.2283029 0 1146200 -3.2283115 -3.2283115 -0.16609304 -0.074373097 0.14066496 -0.56457098 -3.2283115 0 1146300 -3.2283117 -3.2283117 0.0233717 0.049102925 0.035103161 -0.014090984 -3.2283117 0 1146400 -3.2283118 -3.2283118 0.033028852 0.023211097 0.019358384 0.056517076 -3.2283118 0 1146500 -3.2283118 -3.2283118 0.0055791932 0.0061927671 0.0055205028 0.0050243096 -3.2283118 0 1146600 -3.2283118 -3.2283118 -0.00016958769 -6.5624007e-05 -9.8761145e-05 -0.00034437791 -3.2283118 0 1146646 -3.2283118 -3.2283118 1.0794282e-05 1.5263399e-05 1.5639554e-05 1.4798926e-06 -3.2283118 0 Loop time of 6.50428 on 1 procs for 585 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 = -3.22818395503 -3.22831177872 -3.22831177872 Force two-norm initial, final = 0.0244226 3.70571e-08 Force max component initial, final = 0.0232889 2.25346e-08 Final line search alpha, max atom move = 1 2.25346e-08 Iterations, force evaluations = 585 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7999 | 5.7999 | 5.7999 | 0.0 | 89.17 Neigh | 0.003118 | 0.003118 | 0.003118 | 0.0 | 0.05 Comm | 0.15772 | 0.15772 | 0.15772 | 0.0 | 2.42 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.02 Other | | 0.5419 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146646 -3.229628 -3.229628 -3.9739661 1.6532563 -1.542753 -12.032402 -3.229628 0 1146700 -3.2296929 -3.2296929 -0.37793278 -0.28692549 -1.2820228 0.43514995 -3.2296929 0 1146800 -3.2296974 -3.2296974 -0.072326012 0.120536 0.056110285 -0.39362432 -3.2296974 0 1146900 -3.229698 -3.229698 -0.0019344363 -0.095455653 0.017658677 0.071993667 -3.229698 0 1147000 -3.229698 -3.229698 0.0003314862 0.00066057002 0.00060397653 -0.00027008794 -3.229698 0 1147100 -3.2296981 -3.2296981 -0.0014321337 0.001147355 0.0034992305 -0.0089429867 -3.2296981 0 1147200 -3.2296981 -3.2296981 -9.51869e-06 -5.9646122e-06 1.3944444e-05 -3.6535901e-05 -3.2296981 0 1147300 -3.2296981 -3.2296981 -1.328911e-05 -1.5083317e-05 1.4853178e-05 -3.9637192e-05 -3.2296981 0 1147352 -3.2296981 -3.2296981 -1.2852725e-09 5.4279096e-08 -1.0548231e-07 4.7347402e-08 -3.2296981 0 Loop time of 7.93246 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 = -3.22962799044 -3.22969806635 -3.22969806635 Force two-norm initial, final = 0.0182563 1.22577e-09 Force max component initial, final = 0.0173358 2.81952e-10 Final line search alpha, max atom move = 0.5 1.40976e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0456 | 7.0456 | 7.0456 | 0.0 | 88.82 Neigh | 0.019384 | 0.019384 | 0.019384 | 0.0 | 0.24 Comm | 0.23833 | 0.23833 | 0.23833 | 0.0 | 3.00 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.017877 | 0.017877 | 0.017877 | 0.0 | 0.23 Other | | 0.611 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147352 -3.2303045 -3.2303045 -1.7896644 1.0856662 -0.99058081 -5.4640787 -3.2303045 0 1147400 -3.230318 -3.230318 -0.29017705 -0.37361729 -0.60127878 0.10436492 -3.230318 0 1147500 -3.2303186 -3.2303186 0.005899292 0.00034489256 0.0035662733 0.01378671 -3.2303186 0 1147600 -3.2303187 -3.2303187 0.00097324462 0.0024266214 0.0014983353 -0.0010052228 -3.2303187 0 1147700 -3.2303187 -3.2303187 -0.00010925516 -0.00011772635 -7.9042873e-05 -0.00013099626 -3.2303187 0 1147707 -3.2303187 -3.2303187 7.3893024e-09 1.4914135e-06 -2.1113738e-06 6.4212823e-07 -3.2303187 0 Loop time of 4.00197 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 = -3.23030449178 -3.23031865475 -3.23031865475 Force two-norm initial, final = 0.00843077 5.05595e-08 Force max component initial, final = 0.00787051 9.80124e-09 Final line search alpha, max atom move = 0.5 4.90062e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6384 | 3.6384 | 3.6384 | 0.0 | 90.91 Neigh | 0.017927 | 0.017927 | 0.017927 | 0.0 | 0.45 Comm | 0.035848 | 0.035848 | 0.035848 | 0.0 | 0.90 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.02 Other | | 0.3087 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24960 ave 24960 max 24960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24960 Ave neighs/atom = 215.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147707 -3.230005 -3.230005 0.95395388 0.3050263 -0.23656978 2.7934051 -3.230005 0 1147800 -3.2300084 -3.2300084 0.022986545 0.096021288 -0.015451498 -0.011610155 -3.2300084 0 1147900 -3.2300084 -3.2300084 0.0025070121 -0.007048231 0.012276339 0.0022929278 -3.2300084 0 1148000 -3.2300084 -3.2300084 -8.2989282e-05 -7.2025427e-05 -0.00014962032 -2.7322096e-05 -3.2300084 0 1148060 -3.2300084 -3.2300084 -1.5248942e-06 1.7531891e-06 -3.5919883e-06 -2.7358833e-06 -3.2300084 0 Loop time of 3.9249 on 1 procs for 353 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 = -3.23000495152 -3.23000844938 -3.23000844938 Force two-norm initial, final = 0.00420747 1.34899e-08 Force max component initial, final = 0.00402323 5.1737e-09 Final line search alpha, max atom move = 0.5 2.58685e-09 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.467 | 3.467 | 3.467 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11676 | 0.11676 | 0.11676 | 0.0 | 2.97 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.02 Other | | 0.3401 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24965 ave 24965 max 24965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24965 Ave neighs/atom = 215.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148060 -3.2287713 -3.2287713 3.6920759 -0.5454672 0.55436837 11.067326 -3.2287713 0 1148100 -3.228823 -3.228823 -0.090042039 0.01801288 -0.073996609 -0.21414239 -3.228823 0 1148200 -3.2288246 -3.2288246 -0.051877912 0.0047842147 0.0030695211 -0.16348747 -3.2288246 0 1148300 -3.2288246 -3.2288246 -0.00066965543 -0.00034040492 -0.0016239019 -4.4659482e-05 -3.2288246 0 1148400 -3.2288246 -3.2288246 -0.00036845583 -0.00050846207 -0.00055176572 -4.5139692e-05 -3.2288246 0 1148413 -3.2288246 -3.2288246 -5.2420179e-05 -2.300508e-05 3.1773385e-05 -0.00016602884 -3.2288246 0 Loop time of 3.9829 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 = -3.22877131812 -3.22882458205 -3.22882458205 Force two-norm initial, final = 0.0165667 3.30085e-07 Force max component initial, final = 0.0159407 2.39124e-07 Final line search alpha, max atom move = 0.5 1.19562e-07 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6015 | 3.6015 | 3.6015 | 0.0 | 90.42 Neigh | 0.02094 | 0.02094 | 0.02094 | 0.0 | 0.53 Comm | 0.13739 | 0.13739 | 0.13739 | 0.0 | 3.45 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.02 Other | | 0.222 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148413 -3.2268836 -3.2268836 5.8508816 -1.2868537 1.1856665 17.653832 -3.2268836 0 1148500 -3.2270107 -3.2270107 0.88173566 1.0600095 1.0102406 0.57495684 -3.2270107 0 1148600 -3.2270139 -3.2270139 0.11372589 0.10090247 0.065370753 0.17490445 -3.2270139 0 1148700 -3.227014 -3.227014 0.0058663687 0.012943186 0.017940995 -0.013285075 -3.227014 0 1148800 -3.227014 -3.227014 0.004735123 0.0058000775 0.0062086442 0.0021966474 -3.227014 0 1148900 -3.227014 -3.227014 -1.0141648e-05 -2.3116441e-06 -4.0082157e-06 -2.4105086e-05 -3.227014 0 1149000 -3.227014 -3.227014 -2.2612965e-06 -2.7600061e-06 -5.6728534e-06 1.6489699e-06 -3.227014 0 1149043 -3.227014 -3.227014 -5.8997809e-09 1.567803e-09 2.4380136e-09 -2.1705159e-08 -3.227014 0 Loop time of 7.01359 on 1 procs for 630 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 = -3.22688360217 -3.22701400076 -3.22701400076 Force two-norm initial, final = 0.026476 6.37033e-11 Force max component initial, final = 0.0254327 3.12668e-11 Final line search alpha, max atom move = 0.5 1.56334e-11 Iterations, force evaluations = 630 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1685 | 6.1685 | 6.1685 | 0.0 | 87.95 Neigh | 0.053487 | 0.053487 | 0.053487 | 0.0 | 0.76 Comm | 0.22836 | 0.22836 | 0.22836 | 0.0 | 3.26 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.017709 | 0.017709 | 0.017709 | 0.0 | 0.25 Other | | 0.5453 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149043 -3.2247003 -3.2247003 7.0788509 -1.8088439 1.5533043 21.492092 -3.2247003 0 1149100 -3.2248833 -3.2248833 -0.17353918 0.28995821 -1.0131632 0.2025874 -3.2248833 0 1149200 -3.2248884 -3.2248884 -0.047184974 0.2491438 -0.23336294 -0.15733578 -3.2248884 0 1149300 -3.2248886 -3.2248886 -0.043172125 0.00047525456 -0.050392696 -0.079598932 -3.2248886 0 1149400 -3.2248886 -3.2248886 -0.10104608 -0.07609406 -0.1146878 -0.1123564 -3.2248886 0 1149500 -3.2248886 -3.2248886 -0.0085421227 -0.029471948 -0.021606678 0.025452258 -3.2248886 0 1149600 -3.2248886 -3.2248886 -0.0068224699 -0.016149974 -0.015019507 0.010702071 -3.2248886 0 1149700 -3.2248886 -3.2248886 -0.0025707528 -0.0046427428 -0.0052410011 0.0021714855 -3.2248886 0 1149800 -3.2248886 -3.2248886 1.7794074e-05 0.00012286301 -0.00079996887 0.00073048809 -3.2248886 0 1149900 -3.2248886 -3.2248886 9.4344174e-05 -3.4182133e-05 3.9840539e-05 0.00027737412 -3.2248886 0 1150000 -3.2248886 -3.2248886 4.143091e-06 2.5880192e-06 5.7049462e-06 4.1363075e-06 -3.2248886 0 1150037 -3.2248886 -3.2248886 -2.9961558e-07 -1.6242819e-06 7.0958812e-08 6.5447638e-07 -3.2248886 0 Loop time of 11.0282 on 1 procs for 994 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22470025589 -3.22488862166 -3.22488862166 Force two-norm initial, final = 0.0322582 2.61868e-09 Force max component initial, final = 0.0309724 2.34205e-09 Final line search alpha, max atom move = 1 2.34205e-09 Iterations, force evaluations = 994 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9927 | 9.9927 | 9.9927 | 0.0 | 90.61 Neigh | 0.0046132 | 0.0046132 | 0.0046132 | 0.0 | 0.04 Comm | 0.25139 | 0.25139 | 0.25139 | 0.0 | 2.28 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.034759 | 0.034759 | 0.034759 | 0.0 | 0.32 Other | | 0.7443 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150037 -3.2225096 -3.2225096 7.4386783 -2.0464528 1.67597 22.686518 -3.2225096 0 1150100 -3.222715 -3.222715 0.097164138 0.18707726 -0.41678548 0.52120063 -3.222715 0 1150200 -3.2227164 -3.2227164 -0.0030199848 -0.015283721 0.092938159 -0.086714392 -3.2227164 0 1150300 -3.2227164 -3.2227164 -0.015007958 -0.0075821412 -0.02961666 -0.0078250744 -3.2227164 0 1150400 -3.2227164 -3.2227164 -0.00036545229 -0.00071822479 -4.1944641e-05 -0.00033618745 -3.2227164 0 1150465 -3.2227164 -3.2227164 0.00057224984 8.5990318e-05 0.00068269636 0.00094806285 -3.2227164 0 Loop time of 4.79857 on 1 procs for 428 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 = -3.2225096265 -3.22271644143 -3.22271644143 Force two-norm initial, final = 0.034057 1.72736e-06 Force max component initial, final = 0.0327071 1.36675e-06 Final line search alpha, max atom move = 1 1.36675e-06 Iterations, force evaluations = 428 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3772 | 4.3772 | 4.3772 | 0.0 | 91.22 Neigh | 0.037959 | 0.037959 | 0.037959 | 0.0 | 0.79 Comm | 0.10426 | 0.10426 | 0.10426 | 0.0 | 2.17 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.02 Other | | 0.2779 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 1150465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150465 -3.2238196 -3.2238196 -3.599421 -0.735719 0.70307115 -10.765615 -3.2238196 0 1150500 -3.2238717 -3.2238717 -1.7907019 -2.3418069 -1.611476 -1.4188227 -3.2238717 0 1150600 -3.2238742 -3.2238742 0.062713228 0.12219977 0.11385221 -0.047912295 -3.2238742 0 1150700 -3.2238743 -3.2238743 0.052193042 0.065201273 0.069653409 0.021724445 -3.2238743 0 1150800 -3.2238743 -3.2238743 0.01971727 0.018678446 0.017601124 0.022872239 -3.2238743 0 1150900 -3.2238743 -3.2238743 4.0667984e-05 0.00070012279 -0.0006497299 7.1611058e-05 -3.2238743 0 1151000 -3.2238743 -3.2238743 0.00038512691 0.00066674629 0.00083363835 -0.00034500393 -3.2238743 0 1151100 -3.2238743 -3.2238743 -0.00053277578 -0.00068902687 -0.00035006922 -0.00055923124 -3.2238743 0 1151178 -3.2238743 -3.2238743 -1.3405585e-07 -4.6895741e-06 -4.6470187e-06 8.9344252e-06 -3.2238743 0 Loop time of 7.91427 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 = -3.22381963648 -3.22387429544 -3.22387429544 Force two-norm initial, final = 0.0161236 3.35732e-08 Force max component initial, final = 0.0155277 1.28868e-08 Final line search alpha, max atom move = 0.5 6.44339e-09 Iterations, force evaluations = 713 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0874 | 7.0874 | 7.0874 | 0.0 | 89.55 Neigh | 0.017835 | 0.017835 | 0.017835 | 0.0 | 0.23 Comm | 0.20114 | 0.20114 | 0.20114 | 0.0 | 2.54 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.017853 | 0.017853 | 0.017853 | 0.0 | 0.23 Other | | 0.5897 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151178 -3.2216886 -3.2216886 6.9239636 -2.3088414 1.9466542 21.134078 -3.2216886 0 1151200 -3.2218429 -3.2218429 -0.57228451 -1.2364454 -0.31886129 -0.16154686 -3.2218429 0 1151300 -3.221863 -3.221863 -0.10885519 -0.54975428 -0.029300966 0.25248969 -3.221863 0 1151400 -3.2218667 -3.2218667 -0.05412398 0.0017435036 0.16267512 -0.32679057 -3.2218667 0 1151500 -3.2218679 -3.2218679 -0.035715133 -0.062307667 -0.19091683 0.14607909 -3.2218679 0 1151600 -3.2218684 -3.2218684 0.034979448 0.085879121 0.011330769 0.0077284555 -3.2218684 0 1151700 -3.2218684 -3.2218684 0.0091322835 0.015201122 0.013430435 -0.0012347065 -3.2218684 0 1151800 -3.2218684 -3.2218684 0.00051786517 0.00043816603 0.001131731 -1.6301503e-05 -3.2218684 0 1151884 -3.2218684 -3.2218684 -1.3100145e-08 -2.4415269e-07 1.6197792e-07 4.2874335e-08 -3.2218684 0 Loop time of 7.94614 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 = -3.22168861418 -3.22186838619 -3.22186838619 Force two-norm initial, final = 0.0318186 1.70615e-08 Force max component initial, final = 0.0304751 3.40182e-09 Final line search alpha, max atom move = 0.5 1.70091e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1147 | 7.1147 | 7.1147 | 0.0 | 89.54 Neigh | 0.037248 | 0.037248 | 0.037248 | 0.0 | 0.47 Comm | 0.1518 | 0.1518 | 0.1518 | 0.0 | 1.91 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.001565 | 0.001565 | 0.001565 | 0.0 | 0.02 Other | | 0.6405 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151884 -3.2199151 -3.2199151 6.3229027 -2.1203618 1.7272104 19.361859 -3.2199151 0 1151900 -3.2200375 -3.2200375 -1.9485384 -1.3706932 -2.8887863 -1.5861356 -3.2200375 0 1152000 -3.2200626 -3.2200626 0.025522084 0.32149865 -0.31536463 0.070432233 -3.2200626 0 1152100 -3.2200665 -3.2200665 0.046562232 -0.030340251 0.046779585 0.12324736 -3.2200665 0 1152200 -3.2200666 -3.2200666 0.0082705839 -0.012357609 0.020885136 0.016284224 -3.2200666 0 1152300 -3.2200666 -3.2200666 0.0078193768 -0.028080041 0.02087776 0.030660411 -3.2200666 0 1152400 -3.2200666 -3.2200666 0.00087579179 -0.00098639684 0.0016623068 0.0019514654 -3.2200666 0 1152449 -3.2200666 -3.2200666 -3.1667613e-06 5.7409243e-05 2.5810054e-05 -9.2719581e-05 -3.2200666 0 Loop time of 6.28577 on 1 procs for 565 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 = -3.21991514397 -3.22006657525 -3.22006657525 Force two-norm initial, final = 0.0291368 1.83323e-07 Force max component initial, final = 0.0279315 1.33755e-07 Final line search alpha, max atom move = 1 1.33755e-07 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7169 | 5.7169 | 5.7169 | 0.0 | 90.95 Neigh | 0.0045836 | 0.0045836 | 0.0045836 | 0.0 | 0.07 Comm | 0.095452 | 0.095452 | 0.095452 | 0.0 | 1.52 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.01 Modify | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.02 Other | | 0.4671 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152449 -3.2184194 -3.2184194 5.4599227 -1.813524 1.4504643 16.742828 -3.2184194 0 1152500 -3.2185297 -3.2185297 -1.8059157 -2.2880765 -0.56372044 -2.5659501 -3.2185297 0 1152600 -3.218533 -3.218533 -0.2625585 -0.40284293 -0.5260241 0.14119152 -3.218533 0 1152700 -3.2185334 -3.2185334 -0.069860877 -0.027069767 -0.022569317 -0.15994355 -3.2185334 0 1152800 -3.2185335 -3.2185335 -0.011162171 -0.021884064 -0.014224394 0.0026219462 -3.2185335 0 1152900 -3.2185335 -3.2185335 -0.00025529763 -0.0018888208 0.0011990481 -7.6120194e-05 -3.2185335 0 1153000 -3.2185335 -3.2185335 0.00013150626 0.0004742568 -0.00029625722 0.0002165192 -3.2185335 0 1153053 -3.2185335 -3.2185335 1.0642251e-05 3.0661025e-06 1.7839881e-05 1.1020769e-05 -3.2185335 0 Loop time of 6.83986 on 1 procs for 604 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 = -3.21841937254 -3.21853351942 -3.21853351942 Force two-norm initial, final = 0.0251804 3.33135e-08 Force max component initial, final = 0.0241631 2.57547e-08 Final line search alpha, max atom move = 1 2.57547e-08 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1694 | 6.1694 | 6.1694 | 0.0 | 90.20 Neigh | 0.0048289 | 0.0048289 | 0.0048289 | 0.0 | 0.07 Comm | 0.1315 | 0.1315 | 0.1315 | 0.0 | 1.92 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.02 Other | | 0.5325 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153053 -3.2172177 -3.2172177 4.452814 -1.4742286 1.1544991 13.678171 -3.2172177 0 1153100 -3.2172931 -3.2172931 0.52040914 0.29587711 0.60341762 0.6619327 -3.2172931 0 1153200 -3.2172948 -3.2172948 0.0030802514 0.0070171324 -0.0078719981 0.01009562 -3.2172948 0 1153300 -3.2172948 -3.2172948 -0.0026826369 0.0020684597 -0.010219163 0.00010279271 -3.2172948 0 1153400 -3.2172948 -3.2172948 -0.0021282804 -0.00097855632 -0.0034937687 -0.0019125161 -3.2172948 0 1153500 -3.2172948 -3.2172948 -7.0906897e-05 -2.8554716e-05 -0.00011408671 -7.0079267e-05 -3.2172948 0 1153600 -3.2172948 -3.2172948 -9.2924719e-08 -5.6414915e-08 -1.2958865e-07 -9.2770595e-08 -3.2172948 0 1153602 -3.2172948 -3.2172948 8.8437694e-08 1.2575837e-07 -6.9887269e-08 2.0944198e-07 -3.2172948 0 Loop time of 6.16059 on 1 procs for 549 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 = -3.21721770093 -3.21729481894 -3.21729481894 Force two-norm initial, final = 0.0205621 4.13339e-10 Force max component initial, final = 0.0197474 3.02374e-10 Final line search alpha, max atom move = 0.5 1.51187e-10 Iterations, force evaluations = 549 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5418 | 5.5418 | 5.5418 | 0.0 | 89.96 Neigh | 0.037347 | 0.037347 | 0.037347 | 0.0 | 0.61 Comm | 0.12809 | 0.12809 | 0.12809 | 0.0 | 2.08 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.02 Other | | 0.4518 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153602 -3.2163096 -3.2163096 3.3965002 -1.11248 0.86282647 10.439154 -3.2163096 0 1153700 -3.2163547 -3.2163547 -0.012159573 0.070306369 0.05661491 -0.1634 -3.2163547 0 1153800 -3.2163551 -3.2163551 -0.01628315 -0.089379977 0.039631837 0.00089868931 -3.2163551 0 1153900 -3.2163551 -3.2163551 0.010364162 0.012800878 0.014668225 0.0036233826 -3.2163551 0 1154000 -3.2163551 -3.2163551 0.00088657986 0.00098098126 0.0011941929 0.00048456544 -3.2163551 0 1154100 -3.2163551 -3.2163551 5.8623342e-05 -5.2963278e-05 -0.00020047911 0.00042931241 -3.2163551 0 1154200 -3.2163551 -3.2163551 -4.6704224e-06 -7.2821113e-07 -3.2261632e-06 -1.0056893e-05 -3.2163551 0 1154300 -3.2163551 -3.2163551 5.0882166e-08 8.1027338e-08 1.0729469e-07 -3.5675527e-08 -3.2163551 0 1154400 -3.2163551 -3.2163551 1.0472546e-09 -4.5340977e-08 2.8136439e-08 2.0346302e-08 -3.2163551 0 1154475 -3.2163551 -3.2163551 -1.6607293e-08 9.9339497e-09 -4.1056173e-08 -1.8699655e-08 -3.2163551 0 Loop time of 9.75516 on 1 procs for 873 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 = -3.21630955605 -3.21635514563 -3.21635514563 Force two-norm initial, final = 0.0156865 6.72088e-11 Force max component initial, final = 0.0150758 5.93048e-11 Final line search alpha, max atom move = 1 5.93048e-11 Iterations, force evaluations = 873 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8008 | 8.8008 | 8.8008 | 0.0 | 90.22 Neigh | 0.019487 | 0.019487 | 0.019487 | 0.0 | 0.20 Comm | 0.1958 | 0.1958 | 0.1958 | 0.0 | 2.01 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.034597 | 0.034597 | 0.034597 | 0.0 | 0.35 Other | | 0.7041 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154475 -3.2156885 -3.2156885 2.333064 -0.75185031 0.57935544 7.1716867 -3.2156885 0 1154500 -3.2157085 -3.2157085 -0.36511304 -1.1040773 0.34975527 -0.34101705 -3.2157085 0 1154600 -3.2157104 -3.2157104 -0.01307853 -0.0084479875 -0.021531278 -0.0092563231 -3.2157104 0 1154700 -3.2157104 -3.2157104 -0.012922126 -0.0089612145 -0.0080137526 -0.021791411 -3.2157104 0 1154800 -3.2157104 -3.2157104 -0.00022251721 -0.00041679392 0.0017311396 -0.0019818973 -3.2157104 0 1154834 -3.2157104 -3.2157104 -6.0974127e-05 -0.00019156802 2.5008041e-05 -1.6362403e-05 -3.2157104 0 Loop time of 4.02667 on 1 procs for 359 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 = -3.21568851498 -3.21571038683 -3.21571038683 Force two-norm initial, final = 0.0107721 3.55343e-07 Force max component initial, final = 0.0103596 2.76772e-07 Final line search alpha, max atom move = 0.5 1.38386e-07 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6537 | 3.6537 | 3.6537 | 0.0 | 90.74 Neigh | 0.035849 | 0.035849 | 0.035849 | 0.0 | 0.89 Comm | 0.051895 | 0.051895 | 0.051895 | 0.0 | 1.29 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.017064 | 0.017064 | 0.017064 | 0.0 | 0.42 Other | | 0.268 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154834 -3.2153473 -3.2153473 1.2941375 -0.40905894 0.31955962 3.9719117 -3.2153473 0 1154900 -3.2153539 -3.2153539 -0.041762384 0.095496144 0.079367037 -0.30015033 -3.2153539 0 1155000 -3.2153541 -3.2153541 0.0048516806 0.024414723 -0.025983824 0.016124143 -3.2153541 0 1155100 -3.2153541 -3.2153541 -0.0023893291 -0.0040591802 0.0024295636 -0.0055383707 -3.2153541 0 1155189 -3.2153541 -3.2153541 -1.5085955e-07 5.1820947e-08 -1.1957877e-06 6.9138807e-07 -3.2153541 0 Loop time of 3.94701 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 = -3.21534733987 -3.21535411303 -3.21535411303 Force two-norm initial, final = 0.00596258 1.18837e-07 Force max component initial, final = 0.00573844 2.92481e-08 Final line search alpha, max atom move = 0.5 1.46241e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5759 | 3.5759 | 3.5759 | 0.0 | 90.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10013 | 0.10013 | 0.10013 | 0.0 | 2.54 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.00 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.02 Other | | 0.2701 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155189 -3.2152814 -3.2152814 0.25438055 -0.0870448 0.063840313 0.78634613 -3.2152814 0 1155200 -3.2152816 -3.2152816 -0.28598318 -0.35894695 -0.34542999 -0.1535726 -3.2152816 0 1155300 -3.2152817 -3.2152817 0.010076546 0.017569725 0.0055625892 0.0070973233 -3.2152817 0 1155400 -3.2152817 -3.2152817 -0.0034607934 -0.0023769475 -0.0047574549 -0.0032479778 -3.2152817 0 1155500 -3.2152817 -3.2152817 0.00040973483 0.00022731319 0.00061596994 0.00038592137 -3.2152817 0 1155545 -3.2152817 -3.2152817 -3.4667796e-08 -2.2094406e-07 -3.6755149e-08 1.5369582e-07 -3.2152817 0 Loop time of 4.00081 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 = -3.21528141407 -3.21528169065 -3.21528169065 Force two-norm initial, final = 0.00118263 1.54184e-08 Force max component initial, final = 0.00113619 3.10335e-09 Final line search alpha, max atom move = 0.5 1.55167e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5375 | 3.5375 | 3.5375 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11633 | 0.11633 | 0.11633 | 0.0 | 2.91 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.02 Other | | 0.346 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155545 -3.2154899 -3.2154899 -0.74078973 0.24051967 -0.18087753 -2.2820113 -3.2154899 0 1155600 -3.2154921 -3.2154921 0.015034613 0.0076872321 0.12640066 -0.08898405 -3.2154921 0 1155700 -3.2154922 -3.2154922 0.0026337707 0.014113134 -0.0003288322 -0.0058829896 -3.2154922 0 1155800 -3.2154922 -3.2154922 -0.0018523104 0.0011898069 0.0084266649 -0.015173403 -3.2154922 0 1155900 -3.2154922 -3.2154922 3.8505041e-06 5.5304014e-06 7.9752189e-06 -1.9541079e-06 -3.2154922 0 1156000 -3.2154922 -3.2154922 -1.4655776e-06 -4.7492546e-06 -2.0201482e-06 2.37267e-06 -3.2154922 0 1156050 -3.2154922 -3.2154922 4.2469506e-07 7.9008026e-07 1.3444401e-06 -8.6043516e-07 -3.2154922 0 Loop time of 5.62465 on 1 procs for 505 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 = -3.21548991513 -3.21549223439 -3.21549223439 Force two-norm initial, final = 0.00342634 3.1701e-09 Force max component initial, final = 0.00329732 1.94251e-09 Final line search alpha, max atom move = 1 1.94251e-09 Iterations, force evaluations = 505 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1194 | 5.1194 | 5.1194 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16136 | 0.16136 | 0.16136 | 0.0 | 2.87 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.03369 | 0.03369 | 0.03369 | 0.0 | 0.60 Other | | 0.31 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156050 -3.2159758 -3.2159758 -1.7175379 0.54673448 -0.42103494 -5.2783131 -3.2159758 0 1156100 -3.2159879 -3.2159879 0.036923678 0.38745889 -0.61716314 0.34047528 -3.2159879 0 1156200 -3.2159884 -3.2159884 -0.010572633 -0.00058865143 0.014839532 -0.04596878 -3.2159884 0 1156300 -3.2159884 -3.2159884 -0.0050815616 0.00056355352 -0.0056753803 -0.010132858 -3.2159884 0 1156400 -3.2159884 -3.2159884 -0.0048065483 0.00015059989 -0.00052403014 -0.014046215 -3.2159884 0 1156500 -3.2159884 -3.2159884 0.00084316269 0.00086317624 0.00092755701 0.00073875483 -3.2159884 0 1156600 -3.2159884 -3.2159884 0.00018113972 0.00053843509 0.00041530065 -0.00041031659 -3.2159884 0 1156700 -3.2159884 -3.2159884 -5.1675246e-05 0.00012188449 0.00014844885 -0.00042535908 -3.2159884 0 1156800 -3.2159884 -3.2159884 5.7538576e-07 -6.5075355e-05 9.3343739e-06 5.7467138e-05 -3.2159884 0 1156877 -3.2159884 -3.2159884 7.6643022e-07 -3.8288142e-07 1.4528757e-07 2.5368845e-06 -3.2159884 0 Loop time of 9.27879 on 1 procs for 827 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 = -3.21597575043 -3.21598838925 -3.21598838925 Force two-norm initial, final = 0.00792499 4.0278e-09 Force max component initial, final = 0.00762631 3.66538e-09 Final line search alpha, max atom move = 0.5 1.83269e-09 Iterations, force evaluations = 827 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6014 | 8.6014 | 8.6014 | 0.0 | 92.70 Neigh | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 0.02 Comm | 0.22814 | 0.22814 | 0.22814 | 0.0 | 2.46 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0018942 | 0.0018942 | 0.0018942 | 0.0 | 0.02 Other | | 0.4454 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156877 -3.2167452 -3.2167452 -2.6754741 0.83394022 -0.66428432 -8.1960781 -3.2167452 0 1156900 -3.2167739 -3.2167739 -0.048811862 0.046970968 -0.051410309 -0.14199625 -3.2167739 0 1157000 -3.2167761 -3.2167761 0.051634569 -0.0082430784 0.030697841 0.13244895 -3.2167761 0 1157100 -3.2167762 -3.2167762 0.018246474 -0.0051750599 0.036363364 0.023551118 -3.2167762 0 1157200 -3.2167762 -3.2167762 0.002225506 -0.00077395975 0.0041011276 0.00334935 -3.2167762 0 1157300 -3.2167762 -3.2167762 3.7584141e-06 -0.00028891697 -2.9548904e-05 0.00032974111 -3.2167762 0 1157400 -3.2167762 -3.2167762 -9.8514099e-05 -7.1766081e-05 -9.7109922e-05 -0.0001266663 -3.2167762 0 1157500 -3.2167762 -3.2167762 1.6768963e-05 5.3994448e-05 2.4382478e-05 -2.8070038e-05 -3.2167762 0 1157584 -3.2167762 -3.2167762 -4.0860879e-08 3.5702924e-08 -7.5917445e-08 -8.2368116e-08 -3.2167762 0 Loop time of 7.95799 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 = -3.21674520236 -3.21677615466 -3.21677615466 Force two-norm initial, final = 0.0123054 3.12657e-09 Force max component initial, final = 0.0118405 6.62238e-10 Final line search alpha, max atom move = 0.5 3.31119e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0423 | 7.0423 | 7.0423 | 0.0 | 88.49 Neigh | 0.022025 | 0.022025 | 0.022025 | 0.0 | 0.28 Comm | 0.2017 | 0.2017 | 0.2017 | 0.0 | 2.53 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.034103 | 0.034103 | 0.034103 | 0.0 | 0.43 Other | | 0.6576 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157584 -3.2178051 -3.2178051 -3.5933423 1.1130051 -0.90074656 -10.992285 -3.2178051 0 1157600 -3.2178533 -3.2178533 0.64429891 1.1306908 0.20815192 0.594054 -3.2178533 0 1157700 -3.2178606 -3.2178606 -0.094853992 -0.19793757 0.027113757 -0.11373816 -3.2178606 0 1157800 -3.2178614 -3.2178614 -0.04662278 -0.051108282 -0.022811842 -0.065948216 -3.2178614 0 1157900 -3.2178616 -3.2178616 -0.021166108 -0.022247566 -0.033258393 -0.0079923647 -3.2178616 0 1158000 -3.2178616 -3.2178616 -0.0016123481 -0.0029735315 -0.0018279372 -3.5575606e-05 -3.2178616 0 1158100 -3.2178616 -3.2178616 0.0003953019 0.00031993061 0.00068945863 0.00017651646 -3.2178616 0 1158200 -3.2178616 -3.2178616 -2.0903109e-05 7.1631543e-05 -3.485462e-05 -9.948625e-05 -3.2178616 0 1158294 -3.2178616 -3.2178616 1.7529465e-07 4.8737268e-07 7.6369329e-08 -3.7858066e-08 -3.2178616 0 Loop time of 8.0094 on 1 procs for 710 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 = -3.21780507842 -3.21786162523 -3.21786162523 Force two-norm initial, final = 0.0165059 1.67311e-08 Force max component initial, final = 0.0158767 3.6752e-09 Final line search alpha, max atom move = 0.5 1.8376e-09 Iterations, force evaluations = 710 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2431 | 7.2431 | 7.2431 | 0.0 | 90.43 Neigh | 0.0016382 | 0.0016382 | 0.0016382 | 0.0 | 0.02 Comm | 0.2261 | 0.2261 | 0.2261 | 0.0 | 2.82 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.017895 | 0.017895 | 0.017895 | 0.0 | 0.22 Other | | 0.5204 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158294 -3.2191577 -3.2191577 -4.4422892 1.3946455 -1.1312546 -13.590258 -3.2191577 0 1158300 -3.2192159 -3.2192159 -0.78013592 -0.89239082 -1.2436945 -0.20432245 -3.2192159 0 1158400 -3.2192441 -3.2192441 -0.40337058 0.16548554 -0.83001932 -0.54557795 -3.2192441 0 1158500 -3.2192453 -3.2192453 -0.16192613 -0.30562738 0.015174637 -0.19532566 -3.2192453 0 1158600 -3.2192455 -3.2192455 0.019214778 0.085387404 -0.030954094 0.0032110218 -3.2192455 0 1158700 -3.2192456 -3.2192456 0.088933 0.074011562 0.11456479 0.078222645 -3.2192456 0 1158800 -3.2192456 -3.2192456 -0.016062369 -0.020523439 -0.0080920505 -0.019571617 -3.2192456 0 1158900 -3.2192456 -3.2192456 0.00014321158 0.00021922631 -9.7388209e-05 0.00030779663 -3.2192456 0 1158999 -3.2192456 -3.2192456 9.9780223e-07 1.5580715e-06 -2.4921732e-06 3.9275084e-06 -3.2192456 0 Loop time of 7.94836 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 = -3.21915771514 -3.21924562538 -3.21924562538 Force two-norm initial, final = 0.0204159 7.78709e-09 Force max component initial, final = 0.0196237 5.67118e-09 Final line search alpha, max atom move = 0.5 2.83559e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1531 | 7.1531 | 7.1531 | 0.0 | 89.99 Neigh | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.02 Comm | 0.17323 | 0.17323 | 0.17323 | 0.0 | 2.18 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.018012 | 0.018012 | 0.018012 | 0.0 | 0.23 Other | | 0.6021 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158999 -3.2207937 -3.2207937 -5.2090166 1.6241736 -1.3574694 -15.893754 -3.2207937 0 1159000 -3.2207987 -3.2207987 2.4304622 4.0612719 2.9530169 0.27709793 -3.2207987 0 1159100 -3.2209149 -3.2209149 0.4187548 0.79401719 0.82414013 -0.36189293 -3.2209149 0 1159200 -3.2209153 -3.2209153 -0.02408144 -0.026622889 -0.028246599 -0.017374833 -3.2209153 0 1159300 -3.2209154 -3.2209154 0.012079156 0.0055697807 0.006517452 0.024150234 -3.2209154 0 1159400 -3.2209154 -3.2209154 0.0048727771 0.0061067548 0.0036545042 0.0048570724 -3.2209154 0 1159500 -3.2209154 -3.2209154 -0.0011256832 -0.0011472105 -0.0010979046 -0.0011319346 -3.2209154 0 1159600 -3.2209154 -3.2209154 0.00015697483 8.6253374e-05 0.00022868161 0.00015598952 -3.2209154 0 1159700 -3.2209154 -3.2209154 -8.0113905e-05 2.9423001e-05 -0.00019507735 -7.4687364e-05 -3.2209154 0 1159703 -3.2209154 -3.2209154 -2.4827112e-06 -8.2945872e-06 4.2017161e-06 -3.3552625e-06 -3.2209154 0 Loop time of 8.01999 on 1 procs for 704 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 = -3.2207937369 -3.22091536008 -3.22091536008 Force two-norm initial, final = 0.023884 4.33851e-08 Force max component initial, final = 0.0229421 1.19676e-08 Final line search alpha, max atom move = 0.5 5.98381e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2192 | 7.2192 | 7.2192 | 0.0 | 90.01 Neigh | 0.020293 | 0.020293 | 0.020293 | 0.0 | 0.25 Comm | 0.19406 | 0.19406 | 0.19406 | 0.0 | 2.42 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.018278 | 0.018278 | 0.018278 | 0.0 | 0.23 Other | | 0.5679 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 1159703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159703 -3.2226768 -3.2226768 -5.8012123 1.8128776 -1.5562217 -17.660293 -3.2226768 0 1159800 -3.222822 -3.222822 -0.92867144 -1.4798797 -0.43882354 -0.86731108 -3.222822 0 1159900 -3.2228277 -3.2228277 0.21155674 0.57351786 -0.29335882 0.3545112 -3.2228277 0 1160000 -3.2228284 -3.2228284 -0.020276364 -0.068259324 0.094979392 -0.08754916 -3.2228284 0 1160100 -3.2228285 -3.2228285 0.00028341921 8.4627878e-05 0.016732663 -0.015967033 -3.2228285 0 1160200 -3.2228285 -3.2228285 0.001597319 0.0018255877 -0.0029851208 0.0059514901 -3.2228285 0 1160300 -3.2228285 -3.2228285 -0.00013995498 -0.00011784545 -0.00012699254 -0.00017502696 -3.2228285 0 1160400 -3.2228285 -3.2228285 3.4592192e-05 2.4827169e-05 5.9879224e-05 1.9070183e-05 -3.2228285 0 1160409 -3.2228285 -3.2228285 2.3503362e-09 -1.392343e-07 3.005301e-07 -1.542448e-07 -3.2228285 0 Loop time of 7.97556 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 = -3.22267675571 -3.22282852233 -3.22282852233 Force two-norm initial, final = 0.0265519 7.42813e-09 Force max component initial, final = 0.0254822 1.58692e-09 Final line search alpha, max atom move = 0.5 7.93461e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2011 | 7.2011 | 7.2011 | 0.0 | 90.29 Neigh | 0.0032203 | 0.0032203 | 0.0032203 | 0.0 | 0.04 Comm | 0.19372 | 0.19372 | 0.19372 | 0.0 | 2.43 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0017145 | 0.0017145 | 0.0017145 | 0.0 | 0.02 Other | | 0.5755 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160409 -3.2247245 -3.2247245 -6.0982312 1.9169025 -1.6890716 -18.522525 -3.2247245 0 1160500 -3.224884 -3.224884 0.45962561 0.20242291 1.0351938 0.14126011 -3.224884 0 1160600 -3.224892 -3.224892 -0.055267261 -0.11591 0.31014269 -0.36003447 -3.224892 0 1160700 -3.2248926 -3.2248926 -0.030506704 -0.10067799 0.047188341 -0.038030459 -3.2248926 0 1160800 -3.2248927 -3.2248927 0.0053486744 -0.040453653 -0.031218425 0.087718101 -3.2248927 0 1160900 -3.2248927 -3.2248927 0.0063301977 0.016804438 0.014271217 -0.012085062 -3.2248927 0 1161000 -3.2248927 -3.2248927 -5.9670643e-05 -8.2887879e-05 -8.07662e-05 -1.5357849e-05 -3.2248927 0 1161100 -3.2248927 -3.2248927 4.7004873e-05 4.3587267e-05 4.4143467e-05 5.3283885e-05 -3.2248927 0 1161112 -3.2248927 -3.2248927 1.1126652e-07 1.1270793e-06 1.215739e-06 -2.0090187e-06 -3.2248927 0 Loop time of 7.98399 on 1 procs for 703 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 = -3.22472447184 -3.22489273393 -3.22489273393 Force two-norm initial, final = 0.0278664 5.63483e-09 Force max component initial, final = 0.0267152 2.89776e-09 Final line search alpha, max atom move = 0.5 1.44888e-09 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1065 | 7.1065 | 7.1065 | 0.0 | 89.01 Neigh | 0.021363 | 0.021363 | 0.021363 | 0.0 | 0.27 Comm | 0.23465 | 0.23465 | 0.23465 | 0.0 | 2.94 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.018001 | 0.018001 | 0.018001 | 0.0 | 0.23 Other | | 0.6032 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 1161112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161112 -3.2267823 -3.2267823 -5.930347 1.8885389 -1.7005629 -17.979017 -3.2267823 0 1161200 -3.2269366 -3.2269366 -0.094093494 0.011761285 -0.35802148 0.063979714 -3.2269366 0 1161300 -3.2269409 -3.2269409 -0.013618176 0.091425831 0.14406508 -0.27634544 -3.2269409 0 1161400 -3.2269412 -3.2269412 0.048332476 0.067904069 -0.025369983 0.10246334 -3.2269412 0 1161500 -3.2269412 -3.2269412 -0.00087940208 -2.3748393e-05 0.0054775107 -0.0080919685 -3.2269412 0 1161600 -3.2269412 -3.2269412 7.5001766e-05 0.00033340017 0.00026466179 -0.00037305666 -3.2269412 0 1161700 -3.2269412 -3.2269412 2.1134561e-05 3.0468656e-05 3.1210332e-05 1.7246955e-06 -3.2269412 0 1161800 -3.2269412 -3.2269412 5.3763086e-07 1.1767138e-06 6.1423701e-07 -1.7805828e-07 -3.2269412 0 1161818 -3.2269412 -3.2269412 -9.6344165e-11 -2.6371818e-10 7.0693167e-11 -9.6007484e-11 -3.2269412 0 Loop time of 8.04278 on 1 procs for 706 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 = -3.22678227783 -3.22694122089 -3.22694122089 Force two-norm initial, final = 0.0270707 4.74258e-11 Force max component initial, final = 0.0259202 8.78382e-12 Final line search alpha, max atom move = 0.5 4.39191e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.305 | 7.305 | 7.305 | 0.0 | 90.83 Neigh | 0.0047445 | 0.0047445 | 0.0047445 | 0.0 | 0.06 Comm | 0.13574 | 0.13574 | 0.13574 | 0.0 | 1.69 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.018023 | 0.018023 | 0.018023 | 0.0 | 0.22 Other | | 0.579 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 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 : 1161818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161818 -3.2286046 -3.2286046 -5.1121254 1.6570316 -1.5451698 -15.448238 -3.2286046 0 1161900 -3.2287177 -3.2287177 0.28115532 0.56413141 -0.019870614 0.29920517 -3.2287177 0 1162000 -3.228721 -3.228721 -0.0059990919 -0.28865573 0.23665627 0.034002187 -3.228721 0 1162100 -3.2287212 -3.2287212 -0.042685318 -0.0038339072 -0.10826195 -0.015960102 -3.2287212 0 1162200 -3.2287212 -3.2287212 -0.014573733 0.010973519 -0.017650766 -0.037043952 -3.2287212 0 1162300 -3.2287212 -3.2287212 -0.00040061359 -0.011743107 0.01413199 -0.003590724 -3.2287212 0 1162400 -3.2287212 -3.2287212 0.00019577662 0.0067218182 -0.0023177907 -0.0038166976 -3.2287212 0 1162500 -3.2287212 -3.2287212 0.00016687333 0.0017300889 -0.0002266404 -0.0010028285 -3.2287212 0 1162600 -3.2287212 -3.2287212 -8.3063153e-07 2.1318826e-05 -0.00030384658 0.00028003585 -3.2287212 0 1162700 -3.2287212 -3.2287212 6.2530751e-07 1.4064766e-06 -5.0391199e-07 9.7335793e-07 -3.2287212 0 1162781 -3.2287212 -3.2287212 -2.0212486e-09 8.3069181e-09 5.7272499e-09 -2.0097914e-08 -3.2287212 0 Loop time of 10.9188 on 1 procs for 963 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 = -3.22860455627 -3.22872119958 -3.22872119958 Force two-norm initial, final = 0.0232854 3.49374e-11 Force max component initial, final = 0.0222628 2.89656e-11 Final line search alpha, max atom move = 1 2.89656e-11 Iterations, force evaluations = 963 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9591 | 9.9591 | 9.9591 | 0.0 | 91.21 Neigh | 0.0031588 | 0.0031588 | 0.0031588 | 0.0 | 0.03 Comm | 0.21479 | 0.21479 | 0.21479 | 0.0 | 1.97 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.00 Modify | 0.0024712 | 0.0024712 | 0.0024712 | 0.0 | 0.02 Other | | 0.7389 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162781 -3.2298717 -3.2298717 -3.4671431 1.1972824 -1.1332726 -10.465439 -3.2298717 0 1162800 -3.2299171 -3.2299171 -0.4028787 -0.54192375 -1.2343318 0.56761946 -3.2299171 0 1162900 -3.2299239 -3.2299239 -0.071357528 0.17096249 -0.36347037 -0.0215647 -3.2299239 0 1163000 -3.2299244 -3.2299244 -0.0245422 -0.024005841 -0.086502191 0.036881433 -3.2299244 0 1163100 -3.2299244 -3.2299244 -0.00075489773 -0.014401551 0.0052269028 0.0069099547 -3.2299244 0 1163200 -3.2299244 -3.2299244 1.6623427e-05 9.9858504e-05 0.00011205981 -0.00016204803 -3.2299244 0 1163300 -3.2299244 -3.2299244 -0.00023571497 -0.00011846082 -0.00045325141 -0.0001354327 -3.2299244 0 1163400 -3.2299244 -3.2299244 6.6321579e-07 5.3272712e-07 4.3208338e-07 1.0248369e-06 -3.2299244 0 1163435 -3.2299244 -3.2299244 4.7440907e-07 5.9014612e-07 3.2378167e-07 5.0929942e-07 -3.2299244 0 Loop time of 7.4023 on 1 procs for 654 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 = -3.22987168443 -3.22992436675 -3.22992436675 Force two-norm initial, final = 0.0158051 1.22506e-09 Force max component initial, final = 0.0150771 8.49924e-10 Final line search alpha, max atom move = 1 8.49924e-10 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6905 | 6.6905 | 6.6905 | 0.0 | 90.38 Neigh | 0.017849 | 0.017849 | 0.017849 | 0.0 | 0.24 Comm | 0.18126 | 0.18126 | 0.18126 | 0.0 | 2.45 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0020282 | 0.0020282 | 0.0020282 | 0.0 | 0.03 Other | | 0.5103 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24964 ave 24964 max 24964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24964 Ave neighs/atom = 215.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163435 -3.2302802 -3.2302802 -1.0531941 0.51085478 -0.47550257 -3.1949344 -3.2302802 0 1163500 -3.2302849 -3.2302849 0.016045434 0.010221864 0.01367666 0.024237778 -3.2302849 0 1163600 -3.2302849 -3.2302849 0.0054691721 0.010727281 -0.0038336254 0.0095138608 -3.2302849 0 1163700 -3.2302849 -3.2302849 0.00030995637 0.00010322663 0.00092924113 -0.00010259866 -3.2302849 0 1163790 -3.2302849 -3.2302849 -9.7727862e-09 -2.4384955e-07 4.2677917e-07 -2.1224798e-07 -3.2302849 0 Loop time of 4.11979 on 1 procs for 355 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23028015465 -3.23028494977 -3.23028494977 Force two-norm initial, final = 0.00487724 1.62743e-08 Force max component initial, final = 0.00460184 4.75813e-09 Final line search alpha, max atom move = 0.5 2.37906e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6942 | 3.6942 | 3.6942 | 0.0 | 89.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13554 | 0.13554 | 0.13554 | 0.0 | 3.29 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.02 Other | | 0.289 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163790 -3.2296963 -3.2296963 1.7438236 -0.32543353 0.31854545 5.2383588 -3.2296963 0 1163800 -3.2297061 -3.2297061 -0.12007262 -0.1293636 -0.1205831 -0.11027115 -3.2297061 0 1163900 -3.2297085 -3.2297085 0.036095984 0.051422006 -0.0050128942 0.06187884 -3.2297085 0 1164000 -3.2297086 -3.2297086 0.0080421031 0.013056295 0.0075696517 0.0035003626 -3.2297086 0 1164100 -3.2297086 -3.2297086 -0.0068571763 -0.0077941975 0.0024093877 -0.015186719 -3.2297086 0 1164200 -3.2297086 -3.2297086 -0.00043311744 -0.00037958574 -0.00040382493 -0.00051594164 -3.2297086 0 1164300 -3.2297086 -3.2297086 0.00041140676 0.00022137025 -0.00024890013 0.0012617502 -3.2297086 0 1164400 -3.2297086 -3.2297086 5.7315181e-05 -3.3956152e-05 -0.00029947146 0.00050537315 -3.2297086 0 1164500 -3.2297086 -3.2297086 0.00019214079 8.5837693e-05 0.00029068253 0.00019990215 -3.2297086 0 1164514 -3.2297086 -3.2297086 8.5518318e-06 2.9369196e-05 -3.4419959e-06 -2.7170431e-07 -3.2297086 0 Loop time of 4.02708 on 1 procs for 724 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 = -3.22969625066 -3.22970855478 -3.22970855478 Force two-norm initial, final = 0.00785169 5.33964e-08 Force max component initial, final = 0.00754464 4.23056e-08 Final line search alpha, max atom move = 1 4.23056e-08 Iterations, force evaluations = 724 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6297 | 3.6297 | 3.6297 | 0.0 | 90.13 Neigh | 0.017873 | 0.017873 | 0.017873 | 0.0 | 0.44 Comm | 0.12368 | 0.12368 | 0.12368 | 0.0 | 3.07 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.001615 | 0.001615 | 0.001615 | 0.0 | 0.04 Other | | 0.2539 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164514 -3.2282536 -3.2282536 4.3437752 -1.1258237 1.0600772 13.097072 -3.2282536 0 1164600 -3.2283258 -3.2283258 -0.57421708 -0.46698753 -0.832202 -0.42346169 -3.2283258 0 1164700 -3.2283269 -3.2283269 -0.17219969 -0.079136114 -0.14435426 -0.29310871 -3.2283269 0 1164800 -3.2283272 -3.2283272 0.06180469 0.12307021 0.029772835 0.032571029 -3.2283272 0 1164900 -3.2283273 -3.2283273 0.0047728259 -0.0092012517 0.017082929 0.0064368009 -3.2283273 0 1165000 -3.2283273 -3.2283273 0.011090811 0.017928598 0.0033592324 0.011984603 -3.2283273 0 1165100 -3.2283273 -3.2283273 -0.0010230724 -3.7792711e-05 -0.0023599693 -0.00067145527 -3.2283273 0 1165200 -3.2283273 -3.2283273 -7.7606574e-05 0.00074952849 -0.0001292914 -0.00085305682 -3.2283273 0 1165223 -3.2283273 -3.2283273 -2.6435988e-08 4.7988228e-07 -9.1530486e-07 3.5611461e-07 -3.2283273 0 Loop time of 1.51092 on 1 procs for 709 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 = -3.22825360223 -3.22832727217 -3.22832727217 Force two-norm initial, final = 0.0196831 8.43012e-08 Force max component initial, final = 0.0188651 1.79292e-08 Final line search alpha, max atom move = 0.5 8.9646e-09 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3632 | 1.3632 | 1.3632 | 0.0 | 90.22 Neigh | 0.0046089 | 0.0046089 | 0.0046089 | 0.0 | 0.31 Comm | 0.036052 | 0.036052 | 0.036052 | 0.0 | 2.39 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.02 Modify | 0.0014188 | 0.0014188 | 0.0014188 | 0.0 | 0.09 Other | | 0.1054 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165223 -3.2262787 -3.2262787 6.1911725 -1.7481732 1.5760201 18.745671 -3.2262787 0 1165300 -3.2264114 -3.2264114 0.82450609 1.3688984 0.43260076 0.67201912 -3.2264114 0 1165400 -3.2264201 -3.2264201 0.36601297 0.39699428 0.41644578 0.28459886 -3.2264201 0 1165500 -3.2264226 -3.2264226 0.24529151 0.069231259 0.29931114 0.36733214 -3.2264226 0 1165600 -3.2264246 -3.2264246 0.21693019 0.26771143 0.20898946 0.17408969 -3.2264246 0 1165700 -3.2264246 -3.2264246 0.015511911 0.03137592 0.023705552 -0.0085457405 -3.2264246 0 1165800 -3.2264246 -3.2264246 0.00022808587 0.0045734844 0.0050274153 -0.0089166421 -3.2264246 0 1165900 -3.2264246 -3.2264246 -0.001622084 -0.00078463472 0.00035831962 -0.0044399368 -3.2264246 0 1166000 -3.2264246 -3.2264246 0.00067755924 8.2812992e-05 -3.1892836e-05 0.0019817576 -3.2264246 0 1166072 -3.2264246 -3.2264246 -7.7843193e-06 -2.3700152e-06 -2.7988301e-06 -1.8184113e-05 -3.2264246 0 Loop time of 1.81197 on 1 procs for 849 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 = -3.22627865707 -3.22642463111 -3.22642463111 Force two-norm initial, final = 0.0281876 3.37966e-08 Force max component initial, final = 0.027008 2.6197e-08 Final line search alpha, max atom move = 0.5 1.30985e-08 Iterations, force evaluations = 849 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6366 | 1.6366 | 1.6366 | 0.0 | 90.32 Neigh | 0.0046494 | 0.0046494 | 0.0046494 | 0.0 | 0.26 Comm | 0.043271 | 0.043271 | 0.043271 | 0.0 | 2.39 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.02 Modify | 0.0016916 | 0.0016916 | 0.0016916 | 0.0 | 0.09 Other | | 0.1255 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166072 -3.2241156 -3.2241156 7.1034149 -2.1123007 1.8141666 21.608379 -3.2241156 0 1166100 -3.2242836 -3.2242836 1.1368357 -0.031591047 3.9965881 -0.55448995 -3.2242836 0 1166200 -3.2243051 -3.2243051 0.0021460291 -0.05115009 0.031702553 0.025885625 -3.2243051 0 1166300 -3.2243053 -3.2243053 0.003246377 0.042564838 0.014333875 -0.047159582 -3.2243053 0 1166400 -3.2243053 -3.2243053 0.0011803326 -0.013904408 0.0012218603 0.016223546 -3.2243053 0 1166500 -3.2243053 -3.2243053 0.00051710812 -0.00045521129 0.0010235582 0.00098297746 -3.2243053 0 1166600 -3.2243053 -3.2243053 -2.3822118e-05 -3.4920083e-05 -6.7872338e-06 -2.9759037e-05 -3.2243053 0 1166700 -3.2243053 -3.2243053 1.5177218e-06 1.9818201e-06 1.5852895e-06 9.8605591e-07 -3.2243053 0 1166781 -3.2243053 -3.2243053 -3.9611356e-10 -3.9741785e-09 5.6722001e-09 -2.8863624e-09 -3.2243053 0 Loop time of 1.82055 on 1 procs for 709 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 = -3.22411556127 -3.22430530459 -3.22430530459 Force two-norm initial, final = 0.0324927 1.92635e-11 Force max component initial, final = 0.0311434 8.17794e-12 Final line search alpha, max atom move = 0.5 4.08897e-12 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6377 | 1.6377 | 1.6377 | 0.0 | 89.95 Neigh | 0.0059543 | 0.0059543 | 0.0059543 | 0.0 | 0.33 Comm | 0.044749 | 0.044749 | 0.044749 | 0.0 | 2.46 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.02 Modify | 0.0014324 | 0.0014324 | 0.0014324 | 0.0 | 0.08 Other | | 0.1305 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166781 -3.2220138 -3.2220138 7.2013758 -2.211186 1.8103503 22.004963 -3.2220138 0 1166800 -3.2221734 -3.2221734 -1.7989072 -0.3214203 -3.490905 -1.5843964 -3.2221734 0 1166900 -3.2222067 -3.2222067 -0.32006392 -0.076415297 -0.41371226 -0.4700642 -3.2222067 0 1167000 -3.2222085 -3.2222085 0.222168 0.28788011 0.2239337 0.15469019 -3.2222085 0 1167100 -3.2222086 -3.2222086 -0.035759314 -0.04474185 -0.018751028 -0.043785065 -3.2222086 0 1167200 -3.2222087 -3.2222087 -0.015994822 -0.023464114 -0.074790949 0.050270596 -3.2222087 0 1167300 -3.2222087 -3.2222087 0.00062344486 0.0026447468 0.00052373662 -0.0012981489 -3.2222087 0 1167400 -3.2222087 -3.2222087 -8.0558225e-05 -0.00013908753 -9.0061468e-05 -1.2525679e-05 -3.2222087 0 1167487 -3.2222087 -3.2222087 9.4357157e-10 6.3209888e-08 -1.3096372e-07 7.058455e-08 -3.2222087 0 Loop time of 2.04512 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 = -3.22201379267 -3.22220867862 -3.22220867862 Force two-norm initial, final = 0.0330807 2.61663e-09 Force max component initial, final = 0.0317282 6.72946e-10 Final line search alpha, max atom move = 0.5 3.36473e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8404 | 1.8404 | 1.8404 | 0.0 | 89.99 Neigh | 0.0038941 | 0.0038941 | 0.0038941 | 0.0 | 0.19 Comm | 0.061503 | 0.061503 | 0.061503 | 0.0 | 3.01 Output | 0.0084395 | 0.0084395 | 0.0084395 | 0.0 | 0.41 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.07 Other | | 0.1294 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 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 : 1167487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167487 -3.2201157 -3.2201157 6.744761 -2.0957954 1.6687686 20.66131 -3.2201157 0 1167500 -3.2202539 -3.2202539 0.24576098 0.0019418772 -0.74860518 1.4839462 -3.2202539 0 1167600 -3.2202872 -3.2202872 -0.036239028 0.41992553 -0.079392444 -0.44925017 -3.2202872 0 1167700 -3.2202873 -3.2202873 0.0057453318 0.0015489141 -0.0032421424 0.018929224 -3.2202873 0 1167800 -3.2202873 -3.2202873 -0.0028594254 -0.0035037803 -0.0015292275 -0.0035452685 -3.2202873 0 1167855 -3.2202873 -3.2202873 4.7372551e-05 3.7184822e-05 4.8910808e-05 5.6022023e-05 -3.2202873 0 Loop time of 1.06551 on 1 procs for 368 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 = -3.22011574951 -3.22028729285 -3.22028729285 Force two-norm initial, final = 0.0310486 1.91233e-07 Force max component initial, final = 0.0298039 8.08095e-08 Final line search alpha, max atom move = 0.5 4.04048e-08 Iterations, force evaluations = 368 733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98617 | 0.98617 | 0.98617 | 0.0 | 92.55 Neigh | 0.0046513 | 0.0046513 | 0.0046513 | 0.0 | 0.44 Comm | 0.019061 | 0.019061 | 0.019061 | 0.0 | 1.79 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.07 Other | | 0.05472 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167855 -3.2184873 -3.2184873 5.9353789 -1.8722553 1.4397405 18.238651 -3.2184873 0 1167900 -3.2186071 -3.2186071 0.80703832 0.32886504 0.51114887 1.581101 -3.2186071 0 1168000 -3.2186211 -3.2186211 0.040856139 0.10023423 -0.18055806 0.20289225 -3.2186211 0 1168100 -3.2186218 -3.2186218 0.027489408 0.050121272 -0.00021764082 0.032564593 -3.2186218 0 1168200 -3.2186218 -3.2186218 0.009191602 0.019799932 -0.0022250345 0.009999908 -3.2186218 0 1168300 -3.2186219 -3.2186219 -0.021704648 -0.015921711 -0.010635941 -0.038556294 -3.2186219 0 1168400 -3.2186219 -3.2186219 -0.00022809904 -0.00071353574 -0.0005195236 0.00054876222 -3.2186219 0 1168500 -3.2186219 -3.2186219 7.2220436e-05 6.182688e-05 5.5089999e-05 9.974443e-05 -3.2186219 0 1168566 -3.2186219 -3.2186219 -3.1805882e-08 7.066103e-07 4.7698883e-07 -1.2790168e-06 -3.2186219 0 Loop time of 2.84373 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 = -3.21848727578 -3.21862185156 -3.21862185156 Force two-norm initial, final = 0.0273996 2.95468e-09 Force max component initial, final = 0.0263205 1.84575e-09 Final line search alpha, max atom move = 0.5 9.22875e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5746 | 2.5746 | 2.5746 | 0.0 | 90.54 Neigh | 0.01286 | 0.01286 | 0.01286 | 0.0 | 0.45 Comm | 0.04498 | 0.04498 | 0.04498 | 0.0 | 1.58 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0014658 | 0.0014658 | 0.0014658 | 0.0 | 0.05 Other | | 0.2096 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168566 -3.2171519 -3.2171519 4.9568634 -1.5684571 1.1780996 15.260948 -3.2171519 0 1168600 -3.2172333 -3.2172333 -0.38434039 -0.8107367 0.055024898 -0.39730936 -3.2172333 0 1168700 -3.2172435 -3.2172435 -0.45939778 -0.63840624 -0.67894066 -0.06084642 -3.2172435 0 1168800 -3.2172463 -3.2172463 -0.13658729 0.023893225 -0.093427535 -0.34022757 -3.2172463 0 1168900 -3.2172469 -3.2172469 -0.10161541 -0.20164195 0.012209218 -0.11541351 -3.2172469 0 1169000 -3.2172472 -3.2172472 -0.0056219788 0.0036974385 -0.0094172436 -0.011146131 -3.2172472 0 1169100 -3.2172472 -3.2172472 -0.0086655621 -0.0095009602 -0.011762876 -0.0047328502 -3.2172472 0 1169200 -3.2172472 -3.2172472 2.6790725e-06 -2.0129677e-05 1.1450115e-05 1.6716779e-05 -3.2172472 0 1169227 -3.2172472 -3.2172472 -4.4203522e-06 -4.8809267e-06 1.2081978e-06 -9.5883278e-06 -3.2172472 0 Loop time of 3.33025 on 1 procs for 661 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21715189824 -3.21724717401 -3.21724717401 Force two-norm initial, final = 0.0229182 1.97062e-08 Force max component initial, final = 0.022032 1.38425e-08 Final line search alpha, max atom move = 1 1.38425e-08 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0562 | 3.0562 | 3.0562 | 0.0 | 91.77 Neigh | 0.004796 | 0.004796 | 0.004796 | 0.0 | 0.14 Comm | 0.051944 | 0.051944 | 0.051944 | 0.0 | 1.56 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.04 Other | | 0.2157 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169227 -3.2161115 -3.2161115 3.9070073 -1.2322144 0.91150375 12.041732 -3.2161115 0 1169300 -3.2161715 -3.2161715 0.097243149 -0.2143995 -0.10626541 0.61239436 -3.2161715 0 1169400 -3.2161717 -3.2161717 -0.016967229 -0.019811974 -0.011217785 -0.019871927 -3.2161717 0 1169500 -3.2161717 -3.2161717 0.0014548402 0.012728232 0.0041834515 -0.012547163 -3.2161717 0 1169600 -3.2161717 -3.2161717 4.438707e-05 0.00076210134 0.002060731 -0.0026896711 -3.2161717 0 1169700 -3.2161717 -3.2161717 0.00031192371 0.00062281655 0.0012538796 -0.00094092503 -3.2161717 0 1169782 -3.2161717 -3.2161717 -4.0347719e-06 -1.0052292e-05 -2.4719828e-05 2.2667804e-05 -3.2161717 0 Loop time of 6.05133 on 1 procs for 555 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 = -3.21611153708 -3.21617170733 -3.21617170733 Force two-norm initial, final = 0.0180777 2.67298e-07 Force max component initial, final = 0.0173904 4.84004e-08 Final line search alpha, max atom move = 0.5 2.42002e-08 Iterations, force evaluations = 555 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2978 | 5.2978 | 5.2978 | 0.0 | 87.55 Neigh | 0.003994 | 0.003994 | 0.003994 | 0.0 | 0.07 Comm | 0.14895 | 0.14895 | 0.14895 | 0.0 | 2.46 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.00 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.02 Other | | 0.5991 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1169782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169782 -3.2153596 -3.2153596 2.8446954 -0.88199701 0.65274277 8.7633404 -3.2153596 0 1169800 -3.2153878 -3.2153878 0.44565841 0.18790479 0.38359934 0.76547111 -3.2153878 0 1169900 -3.2153919 -3.2153919 0.00027757759 -0.0057740499 -0.012018219 0.018625002 -3.2153919 0 1170000 -3.2153919 -3.2153919 0.0056102157 0.0089259895 0.007398789 0.0005058686 -3.2153919 0 1170100 -3.2153919 -3.2153919 -2.5957507e-05 5.8989764e-05 4.2093324e-05 -0.00017895561 -3.2153919 0 1170147 -3.2153919 -3.2153919 1.6088411e-06 2.7033503e-06 3.1985979e-06 -1.0754249e-06 -3.2153919 0 Loop time of 4.14448 on 1 procs for 365 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 = -3.2153595594 -3.21539193666 -3.21539193666 Force two-norm initial, final = 0.0131511 1.02825e-08 Force max component initial, final = 0.0126593 4.6215e-09 Final line search alpha, max atom move = 0.5 2.31075e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7305 | 3.7305 | 3.7305 | 0.0 | 90.01 Neigh | 0.019537 | 0.019537 | 0.019537 | 0.0 | 0.47 Comm | 0.15208 | 0.15208 | 0.15208 | 0.0 | 3.67 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.02 Other | | 0.2413 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170147 -3.2148875 -3.2148875 1.7855214 -0.55820897 0.40171321 5.5130599 -3.2148875 0 1170200 -3.2149005 -3.2149005 -0.0095246401 0.035153454 -0.0219668 -0.041760575 -3.2149005 0 1170300 -3.2149006 -3.2149006 0.0031690527 0.00070141371 0.00079784365 0.0080079009 -3.2149006 0 1170400 -3.2149006 -3.2149006 -2.4615988e-05 -0.00036906544 0.00035262435 -5.7406871e-05 -3.2149006 0 1170500 -3.2149006 -3.2149006 -7.1485762e-05 9.2208772e-05 -3.3468571e-05 -0.00027319749 -3.2149006 0 1170506 -3.2149006 -3.2149006 -3.8856813e-07 1.4180712e-05 -2.0038812e-05 4.6923958e-06 -3.2149006 0 Loop time of 4.061 on 1 procs for 359 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 = -3.21488752645 -3.21490059004 -3.21490059004 Force two-norm initial, final = 0.00827236 1.28894e-07 Force max component initial, final = 0.00796569 2.89572e-08 Final line search alpha, max atom move = 0.5 1.44786e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6831 | 3.6831 | 3.6831 | 0.0 | 90.70 Neigh | 0.017907 | 0.017907 | 0.017907 | 0.0 | 0.44 Comm | 0.088316 | 0.088316 | 0.088316 | 0.0 | 2.17 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.02 Other | | 0.2706 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170506 -3.2146887 -3.2146887 0.75881218 -0.22915584 0.17042953 2.3351628 -3.2146887 0 1170600 -3.2146911 -3.2146911 0.011827322 0.019469695 0.036712964 -0.020700692 -3.2146911 0 1170700 -3.2146911 -3.2146911 0.0008847768 0.0013910701 0.00097251289 0.0002907474 -3.2146911 0 1170800 -3.2146911 -3.2146911 -0.00013778206 0.00038526672 1.3997383e-06 -0.00080001263 -3.2146911 0 1170859 -3.2146911 -3.2146911 3.3001459e-06 2.1720394e-05 2.5454925e-05 -3.7274881e-05 -3.2146911 0 Loop time of 3.92097 on 1 procs for 353 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 = -3.21468869299 -3.2146910772 -3.2146910772 Force two-norm initial, final = 0.003503 8.97892e-08 Force max component initial, final = 0.00337447 5.38649e-08 Final line search alpha, max atom move = 0.5 2.69324e-08 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4605 | 3.4605 | 3.4605 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13658 | 0.13658 | 0.13658 | 0.0 | 3.48 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.02 Other | | 0.323 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170859 -3.21476 -3.21476 -0.25203393 0.07139629 -0.055294151 -0.77220393 -3.21476 0 1170900 -3.2147603 -3.2147603 0.032763663 0.0038915755 0.0075110772 0.086888336 -3.2147603 0 1171000 -3.2147603 -3.2147603 0.01269902 0.0087952104 0.028853117 0.00044873206 -3.2147603 0 1171100 -3.2147603 -3.2147603 0.0014596768 0.003254832 -0.00083812204 0.0019623205 -3.2147603 0 1171200 -3.2147603 -3.2147603 0.001567426 -0.0017970625 0.0042380683 0.0022612721 -3.2147603 0 1171300 -3.2147603 -3.2147603 0.00024988505 0.00019576326 0.00032662116 0.00022727072 -3.2147603 0 1171400 -3.2147603 -3.2147603 -1.1842346e-06 -1.5416101e-06 -1.1906964e-06 -8.2039732e-07 -3.2147603 0 1171500 -3.2147603 -3.2147603 5.8356984e-07 5.7548767e-07 7.3970311e-07 4.3551872e-07 -3.2147603 0 1171565 -3.2147603 -3.2147603 -2.1187485e-10 6.2906627e-10 -9.5075866e-10 -3.1393215e-10 -3.2147603 0 Loop time of 7.94806 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 = -3.21476004838 -3.21476030793 -3.21476030793 Force two-norm initial, final = 0.00115658 1.7211e-11 Force max component initial, final = 0.00111595 3.77384e-12 Final line search alpha, max atom move = 0.5 1.88692e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2428 | 7.2428 | 7.2428 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17733 | 0.17733 | 0.17733 | 0.0 | 2.23 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.021946 | 0.021946 | 0.021946 | 0.0 | 0.28 Other | | 0.5057 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171565 -3.2151028 -3.2151028 -1.2274444 0.37945295 -0.27483604 -3.78695 -3.2151028 0 1171600 -3.2151088 -3.2151088 0.021075821 0.03831058 0.020211662 0.0047052192 -3.2151088 0 1171700 -3.2151093 -3.2151093 0.02770953 0.053233097 0.031564621 -0.0016691281 -3.2151093 0 1171800 -3.2151093 -3.2151093 0.0045429383 0.01043174 0.0064779955 -0.0032809206 -3.2151093 0 1171900 -3.2151093 -3.2151093 -0.0016060754 -0.0003555342 0.0022792483 -0.0067419402 -3.2151093 0 1172000 -3.2151093 -3.2151093 -9.0961676e-05 -0.00071657253 -0.00048431125 0.00092799875 -3.2151093 0 1172100 -3.2151093 -3.2151093 -0.00012495428 -0.00043601254 -0.00065958481 0.00072073451 -3.2151093 0 1172200 -3.2151093 -3.2151093 -1.3352229e-06 -4.4282701e-05 -2.4381769e-05 6.4658801e-05 -3.2151093 0 1172269 -3.2151093 -3.2151093 1.2963431e-06 3.4093371e-06 3.5556794e-06 -3.0759873e-06 -3.2151093 0 Loop time of 7.81775 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 = -3.21510284645 -3.21510929999 -3.21510929999 Force two-norm initial, final = 0.00568051 1.13549e-08 Force max component initial, final = 0.00547261 5.13795e-09 Final line search alpha, max atom move = 0.5 2.56897e-09 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9321 | 6.9321 | 6.9321 | 0.0 | 88.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28524 | 0.28524 | 0.28524 | 0.0 | 3.65 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.001667 | 0.001667 | 0.001667 | 0.0 | 0.02 Other | | 0.5984 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1172269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172269 -3.2157222 -3.2157222 -2.1864797 0.66170892 -0.48838018 -6.7327677 -3.2157222 0 1172300 -3.2157419 -3.2157419 -0.18216519 -0.21371051 -0.02316733 -0.30961773 -3.2157419 0 1172400 -3.215743 -3.215743 0.0087680236 0.010324656 0.0086635462 0.0073158691 -3.215743 0 1172500 -3.215743 -3.215743 -0.0039643589 -0.0034686637 -0.005288568 -0.0031358452 -3.215743 0 1172600 -3.215743 -3.215743 0.00066712408 0.0010082903 0.00064137367 0.0003517083 -3.215743 0 1172624 -3.215743 -3.215743 -2.1708423e-06 -3.3537652e-06 -1.5852064e-06 -1.5735554e-06 -3.215743 0 Loop time of 4.00318 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 = -3.21572223755 -3.21574298799 -3.21574298799 Force two-norm initial, final = 0.0100983 1.44553e-07 Force max component initial, final = 0.00972876 3.75841e-08 Final line search alpha, max atom move = 0.5 1.8792e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.58 | 3.58 | 3.58 | 0.0 | 89.43 Neigh | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.04 Comm | 0.084189 | 0.084189 | 0.084189 | 0.0 | 2.10 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.02 Other | | 0.3364 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172624 -3.2166261 -3.2166261 -3.1327415 0.92592113 -0.71755622 -9.6065894 -3.2166261 0 1172700 -3.2166678 -3.2166678 0.18275231 -0.017992154 1.0228159 -0.45656684 -3.2166678 0 1172800 -3.2166689 -3.2166689 -0.001046237 0.040228028 -0.011894401 -0.031472339 -3.2166689 0 1172900 -3.2166689 -3.2166689 -0.0068988024 -0.0155883 0.025917522 -0.031025629 -3.2166689 0 1173000 -3.2166689 -3.2166689 0.0013496426 0.0079848231 0.0046151005 -0.0085509957 -3.2166689 0 1173100 -3.2166689 -3.2166689 -0.0010547854 -0.0020737209 -0.0019967265 0.00090609105 -3.2166689 0 1173200 -3.2166689 -3.2166689 0.00022033218 0.00026192443 0.00032499859 7.4073523e-05 -3.2166689 0 1173300 -3.2166689 -3.2166689 -1.0347889e-05 -9.9850797e-06 -1.0451556e-05 -1.0607033e-05 -3.2166689 0 1173324 -3.2166689 -3.2166689 8.4425386e-07 -2.1385635e-07 2.6763135e-07 2.4789866e-06 -3.2166689 0 Loop time of 7.98367 on 1 procs for 700 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 = -3.21662606332 -3.21666892074 -3.21666892074 Force two-norm initial, final = 0.0144087 3.67181e-09 Force max component initial, final = 0.013879 3.58148e-09 Final line search alpha, max atom move = 1 3.58148e-09 Iterations, force evaluations = 700 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1671 | 7.1671 | 7.1671 | 0.0 | 89.77 Neigh | 0.017911 | 0.017911 | 0.017911 | 0.0 | 0.22 Comm | 0.24145 | 0.24145 | 0.24145 | 0.0 | 3.02 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.017985 | 0.017985 | 0.017985 | 0.0 | 0.23 Other | | 0.539 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173324 -3.2178216 -3.2178216 -4.0122764 1.2012645 -0.91998082 -12.318113 -3.2178216 0 1173400 -3.217893 -3.217893 -0.50115325 -0.50393946 -0.14274365 -0.85677663 -3.217893 0 1173500 -3.2178933 -3.2178933 -0.0069011747 -0.022315333 8.8824481e-06 0.0016029259 -3.2178933 0 1173600 -3.2178934 -3.2178934 0.001359081 -0.0030282962 0.001346385 0.0057591542 -3.2178934 0 1173682 -3.2178934 -3.2178934 1.0918783e-05 1.7770659e-05 1.1808554e-05 3.1771364e-06 -3.2178934 0 Loop time of 4.03335 on 1 procs for 358 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 = -3.21782164412 -3.21789335134 -3.21789335134 Force two-norm initial, final = 0.0184816 3.45227e-07 Force max component initial, final = 0.0177922 6.82051e-08 Final line search alpha, max atom move = 0.5 3.41025e-08 Iterations, force evaluations = 358 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6541 | 3.6541 | 3.6541 | 0.0 | 90.60 Neigh | 0.017935 | 0.017935 | 0.017935 | 0.0 | 0.44 Comm | 0.089254 | 0.089254 | 0.089254 | 0.0 | 2.21 Output | 0.016439 | 0.016439 | 0.016439 | 0.0 | 0.41 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.02 Other | | 0.2548 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173682 -3.2193096 -3.2193096 -4.8480493 1.4272165 -1.129806 -14.841558 -3.2193096 0 1173700 -3.219402 -3.219402 0.34446627 0.13392291 -1.7172723 2.6167482 -3.219402 0 1173800 -3.2194151 -3.2194151 -0.05728223 -0.041762835 -0.01658432 -0.11349954 -3.2194151 0 1173900 -3.2194151 -3.2194151 -0.012529538 -0.043703327 -0.026145794 0.032260507 -3.2194151 0 1174000 -3.2194151 -3.2194151 0.002971777 0.0028298617 0.0027951237 0.0032903456 -3.2194151 0 1174037 -3.2194151 -3.2194151 -5.6430292e-07 -4.4834211e-06 3.8734114e-06 -1.082899e-06 -3.2194151 0 Loop time of 3.94856 on 1 procs for 355 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 = -3.21930957711 -3.21941514682 -3.21941514682 Force two-norm initial, final = 0.0222709 1.29925e-07 Force max component initial, final = 0.0214304 3.31104e-08 Final line search alpha, max atom move = 0.5 1.65552e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5988 | 3.5988 | 3.5988 | 0.0 | 91.14 Neigh | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.04 Comm | 0.087654 | 0.087654 | 0.087654 | 0.0 | 2.22 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.02 Other | | 0.2596 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174037 -3.2210748 -3.2210748 -5.5685412 1.6210474 -1.323983 -17.002688 -3.2210748 0 1174100 -3.2212041 -3.2212041 0.39652293 1.1850515 0.79446704 -0.78994978 -3.2212041 0 1174200 -3.2212131 -3.2212131 0.1660885 -0.3685244 0.78228205 0.084507848 -3.2212131 0 1174300 -3.2212147 -3.2212147 -0.097035072 -0.0051771949 -0.20831967 -0.077608352 -3.2212147 0 1174400 -3.2212148 -3.2212148 -0.045599739 -0.10483896 0.022099527 -0.054059782 -3.2212148 0 1174500 -3.2212149 -3.2212149 -0.0059574632 -0.0057250108 0.00077062764 -0.012918006 -3.2212149 0 1174600 -3.2212149 -3.2212149 -0.0013260889 -0.0018791064 0.00036067108 -0.0024598314 -3.2212149 0 1174700 -3.2212149 -3.2212149 -0.0008106884 -0.0003047133 0.00014221026 -0.0022695622 -3.2212149 0 1174800 -3.2212149 -3.2212149 0.00031909766 -0.00023205299 -0.00026993772 0.0014592837 -3.2212149 0 1174900 -3.2212149 -3.2212149 -0.00022969378 -0.00037810238 -0.00029479543 -1.6183519e-05 -3.2212149 0 1174919 -3.2212149 -3.2212149 -7.221939e-06 -1.6041249e-05 -3.4978113e-05 2.9353546e-05 -3.2212149 0 Loop time of 9.86012 on 1 procs for 882 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 = -3.2210748433 -3.22121489435 -3.22121489435 Force two-norm initial, final = 0.0255202 8.63709e-08 Force max component initial, final = 0.0245419 5.04695e-08 Final line search alpha, max atom move = 1 5.04695e-08 Iterations, force evaluations = 882 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7081 | 8.7081 | 8.7081 | 0.0 | 88.32 Neigh | 0.019455 | 0.019455 | 0.019455 | 0.0 | 0.20 Comm | 0.29147 | 0.29147 | 0.29147 | 0.0 | 2.96 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.022358 | 0.022358 | 0.022358 | 0.0 | 0.23 Other | | 0.8184 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174919 -3.2230697 -3.2230697 -6.0817298 1.7472921 -1.4729439 -18.519538 -3.2230697 0 1175000 -3.2232308 -3.2232308 -1.082585 -1.5277596 -1.5618787 -0.15811672 -3.2232308 0 1175100 -3.2232372 -3.2232372 0.34827678 0.26815939 0.29430445 0.4823665 -3.2232372 0 1175200 -3.2232375 -3.2232375 -0.036200951 -0.088830788 0.071145179 -0.090917243 -3.2232375 0 1175300 -3.2232375 -3.2232375 -0.058223974 -0.030433642 -0.10096929 -0.043268989 -3.2232375 0 1175400 -3.2232375 -3.2232375 -0.0020192499 -0.0013472394 -0.0040227164 -0.0006877939 -3.2232375 0 1175500 -3.2232375 -3.2232375 -1.1154613e-05 1.3382554e-05 -1.0313636e-05 -3.6532756e-05 -3.2232375 0 1175600 -3.2232375 -3.2232375 -1.608774e-06 -9.4741912e-08 -2.4267323e-06 -2.3048476e-06 -3.2232375 0 1175631 -3.2232375 -3.2232375 -4.4615243e-06 1.3734552e-06 -6.26774e-06 -8.490288e-06 -3.2232375 0 Loop time of 7.99181 on 1 procs for 712 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 = -3.22306970348 -3.2232375253 -3.2232375253 Force two-norm initial, final = 0.0278058 1.549e-08 Force max component initial, final = 0.0267203 1.22504e-08 Final line search alpha, max atom move = 1 1.22504e-08 Iterations, force evaluations = 712 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1431 | 7.1431 | 7.1431 | 0.0 | 89.38 Neigh | 0.055216 | 0.055216 | 0.055216 | 0.0 | 0.69 Comm | 0.13935 | 0.13935 | 0.13935 | 0.0 | 1.74 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.017872 | 0.017872 | 0.017872 | 0.0 | 0.22 Other | | 0.636 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175631 -3.225192 -3.225192 -6.2528305 1.7664187 -1.5342659 -18.990644 -3.225192 0 1175700 -3.2253568 -3.2253568 1.2139469 1.0327125 2.0974657 0.51166237 -3.2253568 0 1175800 -3.2253672 -3.2253672 0.2595783 -0.32095376 0.32780461 0.77188406 -3.2253672 0 1175900 -3.2253693 -3.2253693 -0.0081169046 0.022298394 -0.17673122 0.13008211 -3.2253693 0 1176000 -3.2253695 -3.2253695 0.0065970404 0.0094027198 0.065845045 -0.055456644 -3.2253695 0 1176100 -3.2253695 -3.2253695 0.032632112 0.052112678 0.022686163 0.023097496 -3.2253695 0 1176200 -3.2253695 -3.2253695 0.0054240648 -0.0068165151 0.0076072291 0.01548148 -3.2253695 0 1176300 -3.2253695 -3.2253695 -0.00072451855 -0.0014220895 -0.00092749127 0.00017602509 -3.2253695 0 1176337 -3.2253695 -3.2253695 -1.6446156e-06 -3.200982e-06 1.4154331e-06 -3.1482979e-06 -3.2253695 0 Loop time of 7.84954 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 = -3.22519197103 -3.22536952196 -3.22536952196 Force two-norm initial, final = 0.0285224 2.55843e-07 Force max component initial, final = 0.027388 6.14976e-08 Final line search alpha, max atom move = 0.5 3.07488e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0301 | 7.0301 | 7.0301 | 0.0 | 89.56 Neigh | 0.037215 | 0.037215 | 0.037215 | 0.0 | 0.47 Comm | 0.20619 | 0.20619 | 0.20619 | 0.0 | 2.63 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.034112 | 0.034112 | 0.034112 | 0.0 | 0.43 Other | | 0.5417 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 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 : 1176337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176337 -3.2272587 -3.2272587 -5.9055336 1.6204527 -1.4679161 -17.869138 -3.2272587 0 1176400 -3.2274097 -3.2274097 -0.25745997 -0.58142326 -0.10339019 -0.087566461 -3.2274097 0 1176500 -3.2274158 -3.2274158 0.061447693 -0.15073902 0.16341281 0.17166928 -3.2274158 0 1176600 -3.2274158 -3.2274158 0.034027121 0.030758769 0.058002004 0.013320589 -3.2274158 0 1176700 -3.2274159 -3.2274159 -0.00063543915 -0.0050349783 0.0056490032 -0.0025203424 -3.2274159 0 1176800 -3.2274159 -3.2274159 1.8165813e-06 -0.00010347077 0.00018666367 -7.7743156e-05 -3.2274159 0 1176900 -3.2274159 -3.2274159 6.8745745e-07 5.6603908e-06 8.8875604e-06 -1.2485579e-05 -3.2274159 0 1177000 -3.2274159 -3.2274159 4.3286196e-08 3.1664192e-07 -1.0263001e-07 -8.4153321e-08 -3.2274159 0 1177051 -3.2274159 -3.2274159 6.9039465e-10 9.8108742e-09 -1.2352534e-08 4.6128433e-09 -3.2274159 0 Loop time of 7.95657 on 1 procs for 714 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 = -3.22725866302 -3.22741586234 -3.22741586234 Force two-norm initial, final = 0.0268461 4.7888e-11 Force max component initial, final = 0.0257594 1.78013e-11 Final line search alpha, max atom move = 0.5 8.90063e-12 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.288 | 7.288 | 7.288 | 0.0 | 91.60 Neigh | 0.019438 | 0.019438 | 0.019438 | 0.0 | 0.24 Comm | 0.16958 | 0.16958 | 0.16958 | 0.0 | 2.13 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0016446 | 0.0016446 | 0.0016446 | 0.0 | 0.02 Other | | 0.4776 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177051 -3.228995 -3.228995 -4.8306279 1.2560908 -1.190098 -14.557876 -3.228995 0 1177100 -3.2290917 -3.2290917 1.3835679 1.8235732 0.463577 1.8635534 -3.2290917 0 1177200 -3.2290979 -3.2290979 -0.22459221 0.11134109 -0.43835436 -0.34676334 -3.2290979 0 1177300 -3.2290984 -3.2290984 0.082402497 0.035958849 0.15199065 0.059257995 -3.2290984 0 1177400 -3.2290985 -3.2290985 -0.042527879 -0.039124842 -0.10635526 0.01789647 -3.2290985 0 1177500 -3.2290985 -3.2290985 -0.0065971067 -0.028697644 -0.0069756395 0.015881963 -3.2290985 0 1177600 -3.2290985 -3.2290985 -0.00011521887 -0.00022341368 -6.0814504e-05 -6.1428435e-05 -3.2290985 0 1177645 -3.2290985 -3.2290985 -0.00018660272 -0.00010771036 3.8356363e-05 -0.00049045415 -3.2290985 0 Loop time of 6.59352 on 1 procs for 594 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 = -3.22899499919 -3.22909851584 -3.22909851584 Force two-norm initial, final = 0.0218735 7.34899e-07 Force max component initial, final = 0.0209779 7.06792e-07 Final line search alpha, max atom move = 1 7.06792e-07 Iterations, force evaluations = 594 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8484 | 5.8484 | 5.8484 | 0.0 | 88.70 Neigh | 0.0031567 | 0.0031567 | 0.0031567 | 0.0 | 0.05 Comm | 0.27059 | 0.27059 | 0.27059 | 0.0 | 4.10 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.03383 | 0.03383 | 0.03383 | 0.0 | 0.51 Other | | 0.4373 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24950 ave 24950 max 24950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24950 Ave neighs/atom = 215.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177645 -3.2300711 -3.2300711 -2.9289465 0.66088028 -0.65938445 -8.7883354 -3.2300711 0 1177700 -3.2301072 -3.2301072 -0.031844021 0.068794671 -0.18876762 0.024440889 -3.2301072 0 1177800 -3.2301081 -3.2301081 -0.00304293 -0.063117931 0.035643932 0.018345209 -3.2301081 0 1177900 -3.2301081 -3.2301081 -1.2367198e-05 -0.0011443216 -0.00094334549 0.0020505655 -3.2301081 0 1177902 -3.2301081 -3.2301081 0.00046903016 0.00038627117 0.00099959592 2.1223377e-05 -3.2301081 0 Loop time of 2.94192 on 1 procs for 257 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 = -3.23007111174 -3.23010806228 -3.23010806228 Force two-norm initial, final = 0.013193 1.78847e-06 Force max component initial, final = 0.0126601 1.43978e-06 Final line search alpha, max atom move = 1 1.43978e-06 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7305 | 2.7305 | 2.7305 | 0.0 | 92.81 Neigh | 0.0015919 | 0.0015919 | 0.0015919 | 0.0 | 0.05 Comm | 0.030305 | 0.030305 | 0.030305 | 0.0 | 1.03 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.02 Other | | 0.1788 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24960 ave 24960 max 24960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24960 Ave neighs/atom = 215.172 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177902 -3.2302202 -3.2302202 -0.34451677 -0.11767893 0.082149994 -0.99802136 -3.2302202 0 1178000 -3.2302207 -3.2302207 0.01545599 0.034331071 0.00012351894 0.011913381 -3.2302207 0 1178100 -3.2302207 -3.2302207 0.00066653295 0.0044790474 0.0061401203 -0.0086195688 -3.2302207 0 1178200 -3.2302207 -3.2302207 -0.0010534221 -0.0029843671 0.0011590151 -0.0013349144 -3.2302207 0 1178300 -3.2302207 -3.2302207 -6.5589812e-06 -1.5566329e-05 2.7211277e-06 -6.8317423e-06 -3.2302207 0 1178400 -3.2302207 -3.2302207 -1.1315433e-05 -1.5840067e-05 -7.1188464e-06 -1.0987385e-05 -3.2302207 0 1178500 -3.2302207 -3.2302207 -8.5328156e-08 5.0878825e-07 -6.8124138e-07 -8.353134e-08 -3.2302207 0 1178595 -3.2302207 -3.2302207 -4.3899332e-08 4.6523913e-08 -1.5439073e-08 -1.6278284e-07 -3.2302207 0 Loop time of 7.72352 on 1 procs for 693 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 = -3.23022021684 -3.23022068102 -3.23022068102 Force two-norm initial, final = 0.0015061 2.47121e-10 Force max component initial, final = 0.00143746 2.34459e-10 Final line search alpha, max atom move = 1 2.34459e-10 Iterations, force evaluations = 693 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9031 | 6.9031 | 6.9031 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15138 | 0.15138 | 0.15138 | 0.0 | 1.96 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0016639 | 0.0016639 | 0.0016639 | 0.0 | 0.02 Other | | 0.6671 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178595 -3.2293911 -3.2293911 2.4445926 -0.95554411 0.8825678 7.4067542 -3.2293911 0 1178600 -3.2294075 -3.2294075 -2.6083572 -2.2435541 -0.36092669 -5.220591 -3.2294075 0 1178700 -3.2294153 -3.2294153 0.0094063018 -0.034109852 0.18516338 -0.12283462 -3.2294153 0 1178800 -3.2294155 -3.2294155 0.0024608957 -0.0071994835 -0.0044392903 0.019021461 -3.2294155 0 1178900 -3.2294155 -3.2294155 0.00048643958 0.017366736 0.0008804398 -0.016787857 -3.2294155 0 1179000 -3.2294155 -3.2294155 0.0013411943 0.0011238087 -0.0038040102 0.0067037844 -3.2294155 0 1179100 -3.2294155 -3.2294155 0.00039087234 0.00044062863 0.00093023226 -0.00019824386 -3.2294155 0 1179200 -3.2294155 -3.2294155 -0.00031140824 -0.00038362447 -0.00031774044 -0.00023285982 -3.2294155 0 1179300 -3.2294155 -3.2294155 -3.5687042e-07 -5.0218517e-06 2.3557328e-06 1.5955076e-06 -3.2294155 0 1179306 -3.2294155 -3.2294155 -1.5752259e-07 -1.6656901e-07 8.9257538e-07 -1.1985742e-06 -3.2294155 0 Loop time of 7.92884 on 1 procs for 711 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 = -3.22939114682 -3.22941553378 -3.22941553378 Force two-norm initial, final = 0.0112202 1.7434e-08 Force max component initial, final = 0.0106678 4.05597e-09 Final line search alpha, max atom move = 0.5 2.02799e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1578 | 7.1578 | 7.1578 | 0.0 | 90.28 Neigh | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 0.02 Comm | 0.21804 | 0.21804 | 0.21804 | 0.0 | 2.75 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0016687 | 0.0016687 | 0.0016687 | 0.0 | 0.02 Other | | 0.5494 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179306 -3.2277951 -3.2277951 4.8390888 -1.67279 1.5417523 14.648304 -3.2277951 0 1179400 -3.2278863 -3.2278863 -0.2832689 -0.20926258 0.048049721 -0.68859383 -3.2278863 0 1179500 -3.2278865 -3.2278865 -0.021654789 -0.042077546 -0.012465267 -0.010421554 -3.2278865 0 1179600 -3.2278865 -3.2278865 0.00033662018 -0.00099212652 0.0011668894 0.00083509761 -3.2278865 0 1179632 -3.2278865 -3.2278865 0.00015915304 0.00048725355 -0.00027389781 0.00026410339 -3.2278865 0 Loop time of 3.65962 on 1 procs for 326 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22779510021 -3.22788647574 -3.22788647574 Force two-norm initial, final = 0.0221153 1.01686e-06 Force max component initial, final = 0.0211006 7.02164e-07 Final line search alpha, max atom move = 1 7.02164e-07 Iterations, force evaluations = 326 651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2569 | 3.2569 | 3.2569 | 0.0 | 89.00 Neigh | 0.0046144 | 0.0046144 | 0.0046144 | 0.0 | 0.13 Comm | 0.083849 | 0.083849 | 0.083849 | 0.0 | 2.29 Output | 0.016404 | 0.016404 | 0.016404 | 0.0 | 0.45 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.02 Other | | 0.2971 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179632 -3.2257814 -3.2257814 6.3723525 -2.1626456 1.923308 19.356395 -3.2257814 0 1179700 -3.2259335 -3.2259335 -0.28015802 -0.39902816 -0.3828922 -0.058553695 -3.2259335 0 1179800 -3.2259363 -3.2259363 -0.042510742 -0.05666463 -0.13942735 0.068559753 -3.2259363 0 1179900 -3.2259364 -3.2259364 0.012048644 0.021466226 -0.0029454122 0.017625119 -3.2259364 0 1180000 -3.2259364 -3.2259364 -0.00020168982 1.6602789e-06 0.00057697844 -0.0011837082 -3.2259364 0 1180100 -3.2259364 -3.2259364 2.8554221e-05 4.7975331e-05 0.00011678905 -7.9101721e-05 -3.2259364 0 1180200 -3.2259364 -3.2259364 5.4376146e-05 8.0214296e-05 3.3584053e-05 4.9330089e-05 -3.2259364 0 1180300 -3.2259364 -3.2259364 1.1608768e-08 1.4408368e-08 -2.1271893e-09 2.2545123e-08 -3.2259364 0 1180339 -3.2259364 -3.2259364 1.2302024e-10 1.4772515e-10 8.9096619e-11 1.3223893e-10 -3.2259364 0 Loop time of 7.86123 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 = -3.22578142753 -3.22593639057 -3.22593639057 Force two-norm initial, final = 0.0291919 7.10608e-13 Force max component initial, final = 0.02789 2.12962e-13 Final line search alpha, max atom move = 0.5 1.06481e-13 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1332 | 7.1332 | 7.1332 | 0.0 | 90.74 Neigh | 0.038783 | 0.038783 | 0.038783 | 0.0 | 0.49 Comm | 0.20452 | 0.20452 | 0.20452 | 0.0 | 2.60 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0016491 | 0.0016491 | 0.0016491 | 0.0 | 0.02 Other | | 0.4828 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180339 -3.2236689 -3.2236689 7.0067836 -2.3597299 2.0406694 21.339411 -3.2236689 0 1180400 -3.2238348 -3.2238348 0.42862935 0.24449472 0.60005184 0.44134148 -3.2238348 0 1180500 -3.2238483 -3.2238483 0.51829171 -0.086117453 0.84898997 0.7920026 -3.2238483 0 1180600 -3.2238522 -3.2238522 0.21086422 0.15236207 -0.08786834 0.56809892 -3.2238522 0 1180700 -3.2238537 -3.2238537 -0.07613394 -0.07803901 -0.089865767 -0.060497044 -3.2238537 0 1180800 -3.2238538 -3.2238538 -0.0055783988 -0.024595 -0.0053563051 0.013216108 -3.2238538 0 1180900 -3.2238538 -3.2238538 0.0023092025 0.016822009 -0.023466268 0.013571866 -3.2238538 0 1181000 -3.2238538 -3.2238538 0.0017108447 0.0024199139 0.0032659419 -0.00055332153 -3.2238538 0 1181100 -3.2238538 -3.2238538 -7.2243691e-06 -8.3203536e-05 9.0371842e-05 -2.8841413e-05 -3.2238538 0 1181200 -3.2238538 -3.2238538 -3.8433369e-06 -4.0830843e-05 3.9974085e-05 -1.0673253e-05 -3.2238538 0 1181240 -3.2238538 -3.2238538 -3.241232e-06 -3.5245975e-05 3.4155728e-05 -8.6334495e-06 -3.2238538 0 Loop time of 9.88098 on 1 procs for 901 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 = -3.22366891705 -3.22385381964 -3.22385381964 Force two-norm initial, final = 0.0321561 2.74476e-07 Force max component initial, final = 0.0307585 5.08312e-08 Final line search alpha, max atom move = 0.5 2.54156e-08 Iterations, force evaluations = 901 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0364 | 9.0364 | 9.0364 | 0.0 | 91.45 Neigh | 0.0046201 | 0.0046201 | 0.0046201 | 0.0 | 0.05 Comm | 0.16149 | 0.16149 | 0.16149 | 0.0 | 1.63 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.002003 | 0.002003 | 0.002003 | 0.0 | 0.02 Other | | 0.6761 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181240 -3.2250391 -3.2250391 -3.8407863 -0.76978012 0.66270275 -11.415282 -3.2250391 0 1181300 -3.2250995 -3.2250995 0.10350021 0.18015754 0.13664901 -0.0063059283 -3.2250995 0 1181400 -3.2251006 -3.2251006 -0.0076436191 -0.0094524099 -0.0082053029 -0.0052731444 -3.2251006 0 1181500 -3.2251006 -3.2251006 0.0049384634 0.0049801039 0.0050813675 0.0047539187 -3.2251006 0 1181600 -3.2251006 -3.2251006 1.1478166e-06 -5.5312815e-06 -9.9111491e-06 1.888588e-05 -3.2251006 0 Loop time of 4.04424 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 = -3.22503909938 -3.22510060056 -3.22510060056 Force two-norm initial, final = 0.0170897 4.45874e-08 Force max component initial, final = 0.0164608 2.72341e-08 Final line search alpha, max atom move = 0.5 1.3617e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.637 | 3.637 | 3.637 | 0.0 | 89.93 Neigh | 0.001534 | 0.001534 | 0.001534 | 0.0 | 0.04 Comm | 0.051565 | 0.051565 | 0.051565 | 0.0 | 1.28 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.00 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.02 Other | | 0.3532 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181600 -3.2229755 -3.2229755 6.6538637 -2.6129319 2.3431208 20.231402 -3.2229755 0 1181700 -3.2231413 -3.2231413 -0.14945995 0.13095041 -0.22059369 -0.35873656 -3.2231413 0 1181800 -3.2231416 -3.2231416 -0.066786776 -0.098997064 -0.032708665 -0.068654599 -3.2231416 0 1181900 -3.2231416 -3.2231416 -0.079130074 -0.12127893 -0.063473918 -0.052637378 -3.2231416 0 1182000 -3.2231416 -3.2231416 0.0050966641 0.0080564367 0.0027518063 0.0044817495 -3.2231416 0 1182100 -3.2231416 -3.2231416 0.0010134343 0.0014666848 0.00086508114 0.00070853705 -3.2231416 0 1182200 -3.2231416 -3.2231416 2.0948086e-05 2.7914121e-05 2.3941379e-05 1.0988758e-05 -3.2231416 0 1182225 -3.2231416 -3.2231416 1.1916772e-06 1.9945176e-09 2.475722e-06 1.0973149e-06 -3.2231416 0 Loop time of 6.99767 on 1 procs for 625 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22297550688 -3.2231416135 -3.2231416135 Force two-norm initial, final = 0.0306007 4.13116e-09 Force max component initial, final = 0.0291661 3.57026e-09 Final line search alpha, max atom move = 1 3.57026e-09 Iterations, force evaluations = 625 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3652 | 6.3652 | 6.3652 | 0.0 | 90.96 Neigh | 0.023043 | 0.023043 | 0.023043 | 0.0 | 0.33 Comm | 0.24606 | 0.24606 | 0.24606 | 0.0 | 3.52 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.02 Other | | 0.3617 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1182225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182225 -3.2212024 -3.2212024 6.2014348 -2.3694202 2.0774233 18.896301 -3.2212024 0 1182300 -3.2213364 -3.2213364 0.90086363 1.3824918 0.25810447 1.0619947 -3.2213364 0 1182400 -3.2213443 -3.2213443 0.15539237 0.067133576 0.28317429 0.11586925 -3.2213443 0 1182500 -3.2213463 -3.2213463 0.29310753 0.37697674 0.42713498 0.075210856 -3.2213463 0 1182600 -3.2213475 -3.2213475 0.0066911234 -0.023391567 0.049672497 -0.0062075598 -3.2213475 0 1182700 -3.2213475 -3.2213475 0.00061187558 0.0018350581 8.317104e-05 -8.2602393e-05 -3.2213475 0 1182800 -3.2213475 -3.2213475 1.5536024e-05 4.423015e-05 -1.6907093e-05 1.9285015e-05 -3.2213475 0 1182900 -3.2213475 -3.2213475 5.9408798e-07 -3.1416259e-06 2.1371255e-06 2.7867643e-06 -3.2213475 0 1182931 -3.2213475 -3.2213475 4.7272805e-10 1.0326917e-08 -7.6180941e-09 -1.2906383e-09 -3.2213475 0 Loop time of 7.90756 on 1 procs for 706 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 = -3.22120242846 -3.22134747674 -3.22134747674 Force two-norm initial, final = 0.0285447 9.88164e-10 Force max component initial, final = 0.0272524 2.05641e-10 Final line search alpha, max atom move = 0.5 1.0282e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1459 | 7.1459 | 7.1459 | 0.0 | 90.37 Neigh | 0.03728 | 0.03728 | 0.03728 | 0.0 | 0.47 Comm | 0.13982 | 0.13982 | 0.13982 | 0.0 | 1.77 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0015759 | 0.0015759 | 0.0015759 | 0.0 | 0.02 Other | | 0.5827 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182931 -3.2196906 -3.2196906 5.4240843 -2.009149 1.7430078 16.538394 -3.2196906 0 1183000 -3.2198008 -3.2198008 0.14839551 0.32690315 0.019230156 0.099053214 -3.2198008 0 1183100 -3.2198024 -3.2198024 -0.0069840243 0.00014150314 -0.010320768 -0.010772808 -3.2198024 0 1183200 -3.2198024 -3.2198024 -0.0014650041 -0.0033229041 0.00021236738 -0.0012844755 -3.2198024 0 1183287 -3.2198024 -3.2198024 -8.8961316e-08 -3.5382009e-07 3.2092131e-07 -2.3398516e-07 -3.2198024 0 Loop time of 4.00583 on 1 procs for 356 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 = -3.21969060675 -3.21980238482 -3.21980238482 Force two-norm initial, final = 0.0249536 2.21776e-08 Force max component initial, final = 0.0238611 4.95881e-09 Final line search alpha, max atom move = 0.5 2.47941e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5957 | 3.5957 | 3.5957 | 0.0 | 89.76 Neigh | 0.0047779 | 0.0047779 | 0.0047779 | 0.0 | 0.12 Comm | 0.052157 | 0.052157 | 0.052157 | 0.0 | 1.30 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.017001 | 0.017001 | 0.017001 | 0.0 | 0.42 Other | | 0.336 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183287 -3.218468 -3.218468 4.459061 -1.6208304 1.386057 13.611956 -3.218468 0 1183300 -3.2185305 -3.2185305 1.9266077 0.97215213 6.5369948 -1.7293237 -3.2185305 0 1183400 -3.2185443 -3.2185443 0.46849242 0.62628608 0.38619925 0.39299193 -3.2185443 0 1183500 -3.2185445 -3.2185445 0.036607172 0.070759671 0.022676663 0.016385183 -3.2185445 0 1183600 -3.2185445 -3.2185445 0.0013013161 -0.0086810241 0.015180547 -0.0025955746 -3.2185445 0 1183700 -3.2185445 -3.2185445 -0.002418397 -0.0022748342 -0.0029770733 -0.0020032835 -3.2185445 0 1183729 -3.2185445 -3.2185445 0.00011860941 1.8853111e-06 4.807604e-05 0.00030586689 -3.2185445 0 Loop time of 4.94985 on 1 procs for 442 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 = -3.21846799621 -3.21854454029 -3.21854454029 Force two-norm initial, final = 0.0205211 5.01704e-07 Force max component initial, final = 0.0196458 4.41448e-07 Final line search alpha, max atom move = 1 4.41448e-07 Iterations, force evaluations = 442 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4177 | 4.4177 | 4.4177 | 0.0 | 89.25 Neigh | 0.021022 | 0.021022 | 0.021022 | 0.0 | 0.42 Comm | 0.12947 | 0.12947 | 0.12947 | 0.0 | 2.62 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.02 Other | | 0.3803 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183729 -3.2175406 -3.2175406 3.4142249 -1.2206426 1.030732 10.432585 -3.2175406 0 1183800 -3.217586 -3.217586 0.39330386 0.01335338 0.89563033 0.27092788 -3.217586 0 1183900 -3.2175862 -3.2175862 -0.026937561 -0.02969118 -0.045807442 -0.0053140603 -3.2175862 0 1184000 -3.2175862 -3.2175862 -5.2806779e-05 2.1169531e-05 -9.379339e-05 -8.5796478e-05 -3.2175862 0 1184084 -3.2175862 -3.2175862 -1.5969787e-08 -7.7558252e-07 -6.6392182e-08 7.9406534e-07 -3.2175862 0 Loop time of 3.96284 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 = -3.21754060738 -3.21758619936 -3.21758619936 Force two-norm initial, final = 0.0157174 2.49608e-08 Force max component initial, final = 0.0150617 4.29629e-09 Final line search alpha, max atom move = 0.5 2.14815e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6491 | 3.6491 | 3.6491 | 0.0 | 92.08 Neigh | 0.023531 | 0.023531 | 0.023531 | 0.0 | 0.59 Comm | 0.055659 | 0.055659 | 0.055659 | 0.0 | 1.40 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.00 Modify | 0.017118 | 0.017118 | 0.017118 | 0.0 | 0.43 Other | | 0.2173 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184084 -3.2169055 -3.2169055 2.3548915 -0.81423113 0.69783554 7.18107 -3.2169055 0 1184100 -3.2169246 -3.2169246 -0.041465306 -0.15421455 -0.29617985 0.32599848 -3.2169246 0 1184200 -3.216927 -3.216927 0.011248243 0.085737776 0.022107975 -0.074101023 -3.216927 0 1184300 -3.2169272 -3.2169272 0.015233192 -0.00060104291 0.0050134129 0.041287205 -3.2169272 0 1184400 -3.2169273 -3.2169273 0.04059388 0.035374214 0.02892007 0.057487356 -3.2169273 0 1184500 -3.2169275 -3.2169275 -0.0038582861 -0.02411604 -0.0034563499 0.015997531 -3.2169275 0 1184600 -3.2169275 -3.2169275 -0.0019745922 -0.0044177817 -0.003361061 0.001855066 -3.2169275 0 1184700 -3.2169275 -3.2169275 -0.00051177704 -0.00075944935 -0.0008769326 0.00010105085 -3.2169275 0 1184791 -3.2169275 -3.2169275 6.0123355e-08 -1.4048437e-07 1.6894168e-07 1.5191276e-07 -3.2169275 0 Loop time of 7.91743 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 = -3.21690552701 -3.21692747145 -3.21692747145 Force two-norm initial, final = 0.0108118 1.21043e-08 Force max component initial, final = 0.0103699 2.5589e-09 Final line search alpha, max atom move = 0.5 1.27945e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2827 | 7.2827 | 7.2827 | 0.0 | 91.98 Neigh | 0.0031412 | 0.0031412 | 0.0031412 | 0.0 | 0.04 Comm | 0.22192 | 0.22192 | 0.22192 | 0.0 | 2.80 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0016825 | 0.0016825 | 0.0016825 | 0.0 | 0.02 Other | | 0.4077 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184791 -3.2165574 -3.2165574 1.3025171 -0.44241325 0.38100564 3.9689588 -3.2165574 0 1184800 -3.2165626 -3.2165626 -1.3360784 -1.6399555 -0.57623428 -1.7920454 -3.2165626 0 1184900 -3.2165641 -3.2165641 0.011253174 -0.018074395 0.028751257 0.023082661 -3.2165641 0 1185000 -3.2165641 -3.2165641 -0.0020769586 -0.0034767259 0.00051668303 -0.003270833 -3.2165641 0 1185096 -3.2165641 -3.2165641 0.00039251844 0.00065004186 0.00041965794 0.00010785553 -3.2165641 0 Loop time of 3.41175 on 1 procs for 305 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 = -3.21655736471 -3.21656413161 -3.21656413161 Force two-norm initial, final = 0.00597171 1.12996e-06 Force max component initial, final = 0.00573236 9.38948e-07 Final line search alpha, max atom move = 1 9.38948e-07 Iterations, force evaluations = 305 609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0498 | 3.0498 | 3.0498 | 0.0 | 89.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065624 | 0.065624 | 0.065624 | 0.0 | 1.92 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.02 Other | | 0.2955 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185096 -3.2164925 -3.2164925 0.24804583 -0.090323982 0.074687686 0.75977379 -3.2164925 0 1185100 -3.2164926 -3.2164926 -0.42170938 -0.42653878 -0.26084083 -0.57774851 -3.2164926 0 1185200 -3.2164927 -3.2164927 -0.00062885034 -0.011407825 -0.0026195246 0.012140798 -3.2164927 0 1185300 -3.2164927 -3.2164927 0.0029372567 0.0022624019 0.0037772709 0.0027720972 -3.2164927 0 1185400 -3.2164927 -3.2164927 -0.00016027802 0.00036944717 -0.00045244464 -0.00039783659 -3.2164927 0 1185449 -3.2164927 -3.2164927 -1.460785e-06 1.243761e-05 -9.9469996e-06 -6.8729656e-06 -3.2164927 0 Loop time of 3.90154 on 1 procs for 353 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 = -3.21649246558 -3.21649272445 -3.21649272445 Force two-norm initial, final = 0.00114561 4.03662e-08 Force max component initial, final = 0.00109744 1.79657e-08 Final line search alpha, max atom move = 0.5 8.98283e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5438 | 3.5438 | 3.5438 | 0.0 | 90.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050782 | 0.050782 | 0.050782 | 0.0 | 1.30 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.02 Other | | 0.3061 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185449 -3.21671 -3.21671 -0.7625704 0.2659679 -0.2196324 -2.3340467 -3.21671 0 1185500 -3.2167124 -3.2167124 -0.040828457 -0.036222612 -0.037398322 -0.048864438 -3.2167124 0 1185600 -3.2167124 -3.2167124 -0.0089837624 -0.01966115 -0.013667022 0.0063768846 -3.2167124 0 1185700 -3.2167124 -3.2167124 0.0014171315 -0.0023391069 0.0027435504 0.0038469511 -3.2167124 0 1185800 -3.2167124 -3.2167124 1.5155959e-05 1.5453949e-05 3.1995228e-05 -1.9812987e-06 -3.2167124 0 1185900 -3.2167124 -3.2167124 -9.1181515e-06 -1.6479256e-05 -8.1380251e-06 -2.7371731e-06 -3.2167124 0 1186000 -3.2167124 -3.2167124 9.5473244e-06 1.0768074e-05 5.5027597e-06 1.2371139e-05 -3.2167124 0 1186077 -3.2167124 -3.2167124 -4.3064997e-06 -5.4265233e-06 -2.3497126e-06 -5.1432632e-06 -3.2167124 0 Loop time of 7.0476 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 = -3.21671001753 -3.21671244159 -3.21671244159 Force two-norm initial, final = 0.0035121 1.13885e-08 Force max component initial, final = 0.00337144 7.83792e-09 Final line search alpha, max atom move = 1 7.83792e-09 Iterations, force evaluations = 628 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2852 | 6.2852 | 6.2852 | 0.0 | 89.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13426 | 0.13426 | 0.13426 | 0.0 | 1.90 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.017694 | 0.017694 | 0.017694 | 0.0 | 0.25 Other | | 0.6102 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1186077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186077 -3.2172126 -3.2172126 -1.7583977 0.59854496 -0.51597008 -5.3577681 -3.2172126 0 1186100 -3.2172244 -3.2172244 0.049481025 0.014993467 0.056460383 0.076989226 -3.2172244 0 1186200 -3.2172255 -3.2172255 0.010938263 -0.0024712997 0.041371476 -0.0060853867 -3.2172255 0 1186300 -3.2172255 -3.2172255 0.0001895993 -1.5608356e-05 0.00023731924 0.00034708702 -3.2172255 0 1186400 -3.2172255 -3.2172255 3.6910495e-06 1.2708515e-05 -2.6198217e-06 9.8445531e-07 -3.2172255 0 1186420 -3.2172255 -3.2172255 9.5090804e-06 3.2110966e-05 1.0887066e-05 -1.4470791e-05 -3.2172255 0 Loop time of 3.85551 on 1 procs for 343 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 = -3.21721255391 -3.21722554916 -3.21722554916 Force two-norm initial, final = 0.00806225 5.50962e-08 Force max component initial, final = 0.00773864 4.63738e-08 Final line search alpha, max atom move = 1 4.63738e-08 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4481 | 3.4481 | 3.4481 | 0.0 | 89.43 Neigh | 0.0015948 | 0.0015948 | 0.0015948 | 0.0 | 0.04 Comm | 0.11687 | 0.11687 | 0.11687 | 0.0 | 3.03 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.017136 | 0.017136 | 0.017136 | 0.0 | 0.44 Other | | 0.2717 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186420 -3.2180049 -3.2180049 -2.7112913 0.92324837 -0.79248478 -8.2646374 -3.2180049 0 1186500 -3.2180351 -3.2180351 0.084578563 0.1459462 0.42078438 -0.31299489 -3.2180351 0 1186600 -3.2180363 -3.2180363 0.016567805 -0.0069653192 0.070927419 -0.014258684 -3.2180363 0 1186700 -3.2180364 -3.2180364 0.034150943 0.017883403 0.10002553 -0.015456102 -3.2180364 0 1186800 -3.2180364 -3.2180364 0.0049779653 0.020908318 0.0061447954 -0.012119218 -3.2180364 0 1186900 -3.2180364 -3.2180364 0.00059437145 0.00062689434 0.00075007481 0.0004061452 -3.2180364 0 1186999 -3.2180364 -3.2180364 0.00012658933 0.0001136438 0.00021513909 5.0985096e-05 -3.2180364 0 Loop time of 6.54325 on 1 procs for 579 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 = -3.21800489485 -3.21803637118 -3.21803637118 Force two-norm initial, final = 0.0124379 3.59555e-07 Force max component initial, final = 0.0119357 3.10643e-07 Final line search alpha, max atom move = 1 3.10643e-07 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9284 | 5.9284 | 5.9284 | 0.0 | 90.60 Neigh | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.02 Comm | 0.21935 | 0.21935 | 0.21935 | 0.0 | 3.35 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.017669 | 0.017669 | 0.017669 | 0.0 | 0.27 Other | | 0.3761 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186999 -3.2190908 -3.2190908 -3.6312027 1.2346505 -1.0853635 -11.042895 -3.2190908 0 1187000 -3.2190932 -3.2190932 1.669416 2.8442578 2.0037371 0.16025294 -3.2190932 0 1187100 -3.2191466 -3.2191466 -0.33496752 -0.017823854 0.0370233 -1.024102 -3.2191466 0 1187200 -3.2191478 -3.2191478 -0.076658701 -0.073558535 -0.00018805822 -0.15622951 -3.2191478 0 1187300 -3.2191479 -3.2191479 0.018126265 -0.023810557 0.049034553 0.029154801 -3.2191479 0 1187400 -3.2191479 -3.2191479 0.013447176 0.0055956292 0.0202332 0.014512698 -3.2191479 0 1187500 -3.2191479 -3.2191479 -0.00051698039 -0.00055882737 -0.0030645237 0.0020724099 -3.2191479 0 1187600 -3.2191479 -3.2191479 -0.00023690998 -0.00012585079 -0.00032816953 -0.00025670961 -3.2191479 0 1187700 -3.2191479 -3.2191479 1.2687764e-06 -5.4437236e-07 4.6868444e-06 -3.361428e-07 -3.2191479 0 1187705 -3.2191479 -3.2191479 4.2646438e-09 -8.7528077e-08 1.2510963e-08 8.7811045e-08 -3.2191479 0 Loop time of 7.95043 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 = -3.21909081361 -3.21914792548 -3.21914792548 Force two-norm initial, final = 0.0166244 3.80826e-09 Force max component initial, final = 0.0159448 8.61519e-10 Final line search alpha, max atom move = 0.5 4.3076e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1542 | 7.1542 | 7.1542 | 0.0 | 89.99 Neigh | 0.0016248 | 0.0016248 | 0.0016248 | 0.0 | 0.02 Comm | 0.20907 | 0.20907 | 0.20907 | 0.0 | 2.63 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.018322 | 0.018322 | 0.018322 | 0.0 | 0.23 Other | | 0.5669 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187705 -3.2204676 -3.2204676 -4.4657359 1.5499431 -1.3696131 -13.577538 -3.2204676 0 1187800 -3.2205527 -3.2205527 -0.18246594 -0.58542335 0.1105858 -0.072560285 -3.2205527 0 1187900 -3.2205548 -3.2205548 0.1773776 0.19125598 0.2548087 0.086068123 -3.2205548 0 1188000 -3.2205551 -3.2205551 -0.042181378 0.015659566 -0.096242726 -0.045960975 -3.2205551 0 1188100 -3.2205551 -3.2205551 -0.00054425078 -0.0046600697 -0.0042783063 0.0073056236 -3.2205551 0 1188200 -3.2205552 -3.2205552 0.0043017595 0.0016369081 0.0018673345 0.0094010357 -3.2205552 0 1188300 -3.2205552 -3.2205552 0.00031056726 0.00032334171 0.00034510647 0.00026325361 -3.2205552 0 1188400 -3.2205552 -3.2205552 1.3364245e-05 2.3050048e-05 2.5865146e-05 -8.8224598e-06 -3.2205552 0 1188415 -3.2205552 -3.2205552 1.3755331e-08 9.0003404e-08 7.8207929e-09 -5.6558203e-08 -3.2205552 0 Loop time of 8.03756 on 1 procs for 710 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 = -3.22046764327 -3.22055515136 -3.22055515136 Force two-norm initial, final = 0.0204538 3.92552e-09 Force max component initial, final = 0.0195992 8.56641e-10 Final line search alpha, max atom move = 0.5 4.28321e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2261 | 7.2261 | 7.2261 | 0.0 | 89.90 Neigh | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.02 Comm | 0.25269 | 0.25269 | 0.25269 | 0.0 | 3.14 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0017049 | 0.0017049 | 0.0017049 | 0.0 | 0.02 Other | | 0.5552 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1188415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188415 -3.2221158 -3.2221158 -5.176586 1.8322437 -1.6404576 -15.721544 -3.2221158 0 1188500 -3.2222315 -3.2222315 0.13962307 -0.2067414 0.43515788 0.19045272 -3.2222315 0 1188600 -3.2222345 -3.2222345 -0.13083694 -0.23554105 -0.058239556 -0.098730224 -3.2222345 0 1188700 -3.2222346 -3.2222346 -0.056359295 -0.09851674 -0.13435268 0.063791538 -3.2222346 0 1188800 -3.2222347 -3.2222347 -0.0069970423 -0.0039122737 -0.0091593204 -0.0079195327 -3.2222347 0 1188900 -3.2222347 -3.2222347 -0.00048263424 -0.0016653947 -0.0017944931 0.0020119851 -3.2222347 0 1189000 -3.2222347 -3.2222347 -0.00033904007 -0.00046318594 0.00013826603 -0.00069220029 -3.2222347 0 1189100 -3.2222347 -3.2222347 -0.00012479506 -0.00024958555 0.00021510432 -0.00033990394 -3.2222347 0 1189122 -3.2222347 -3.2222347 2.3114035e-07 4.4330449e-07 1.7957156e-07 7.0545008e-08 -3.2222347 0 Loop time of 8.02401 on 1 procs for 707 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 = -3.22211577872 -3.22223469717 -3.22223469717 Force two-norm initial, final = 0.023703 1.6365e-08 Force max component initial, final = 0.0226866 3.06064e-09 Final line search alpha, max atom move = 0.5 1.53032e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3318 | 7.3318 | 7.3318 | 0.0 | 91.37 Neigh | 0.0031772 | 0.0031772 | 0.0031772 | 0.0 | 0.04 Comm | 0.19332 | 0.19332 | 0.19332 | 0.0 | 2.41 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0017588 | 0.0017588 | 0.0017588 | 0.0 | 0.02 Other | | 0.4937 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189122 -3.2239838 -3.2239838 -5.6724114 2.0779157 -1.8806275 -17.214522 -3.2239838 0 1189200 -3.2241231 -3.2241231 0.09362701 -1.265526 0.91371397 0.63269308 -3.2241231 0 1189300 -3.2241274 -3.2241274 0.047208469 -0.2038448 0.27464545 0.070824753 -3.2241274 0 1189400 -3.2241278 -3.2241278 -0.049703738 -0.10856018 -0.024914503 -0.015636528 -3.2241278 0 1189500 -3.2241278 -3.2241278 -0.018257621 0.0059891568 -0.074153233 0.013391214 -3.2241278 0 1189600 -3.2241278 -3.2241278 -0.0027566623 0.0096943118 -0.011937237 -0.0060270615 -3.2241278 0 1189700 -3.2241278 -3.2241278 -0.002740092 -0.0012321959 -0.0039546608 -0.0030334191 -3.2241278 0 1189800 -3.2241278 -3.2241278 -0.0042374847 -0.0090403379 -0.00063352854 -0.0030385877 -3.2241278 0 1189898 -3.2241278 -3.2241278 -0.00021394288 -8.5271382e-05 -0.00054045736 -1.6099897e-05 -3.2241278 0 Loop time of 8.74077 on 1 procs for 776 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 = -3.22398378475 -3.22412784561 -3.22412784561 Force two-norm initial, final = 0.0259851 8.70738e-07 Force max component initial, final = 0.0248317 7.79338e-07 Final line search alpha, max atom move = 1 7.79338e-07 Iterations, force evaluations = 776 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.89 | 7.89 | 7.89 | 0.0 | 90.27 Neigh | 0.0031979 | 0.0031979 | 0.0031979 | 0.0 | 0.04 Comm | 0.22057 | 0.22057 | 0.22057 | 0.0 | 2.52 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0018547 | 0.0018547 | 0.0018547 | 0.0 | 0.02 Other | | 0.6249 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189898 -3.225965 -3.225965 -5.8246614 2.2279415 -2.0530618 -17.648864 -3.225965 0 1189900 -3.2259726 -3.2259726 -2.2843288 -3.5940925 -3.1777651 -0.081129023 -3.2259726 0 1190000 -3.22611 -3.22611 -0.80482784 -0.62563854 -1.007226 -0.78161899 -3.22611 0 1190100 -3.2261159 -3.2261159 0.017993967 0.15744216 0.23365045 -0.3371107 -3.2261159 0 1190200 -3.2261169 -3.2261169 0.21248675 0.11304532 0.34296844 0.1814465 -3.2261169 0 1190300 -3.2261174 -3.2261174 -0.040619736 -0.066385337 -0.040703145 -0.014770724 -3.2261174 0 1190400 -3.2261174 -3.2261174 -0.019994106 -0.031936604 -0.0086062035 -0.019439511 -3.2261174 0 1190500 -3.2261174 -3.2261174 -0.0011608821 -0.00084383203 -8.9081189e-05 -0.002549733 -3.2261174 0 1190600 -3.2261174 -3.2261174 7.1298652e-05 5.240167e-05 8.9376129e-05 7.2118156e-05 -3.2261174 0 1190610 -3.2261174 -3.2261174 1.9031721e-05 -3.5344117e-05 -1.5440522e-05 0.0001078798 -3.2261174 0 Loop time of 8.10243 on 1 procs for 712 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 = -3.22596498031 -3.22611739692 -3.22611739692 Force two-norm initial, final = 0.0266849 2.10591e-07 Force max component initial, final = 0.0254481 1.55562e-07 Final line search alpha, max atom move = 0.5 7.77809e-08 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.322 | 7.322 | 7.322 | 0.0 | 90.37 Neigh | 0.020996 | 0.020996 | 0.020996 | 0.0 | 0.26 Comm | 0.2879 | 0.2879 | 0.2879 | 0.0 | 3.55 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.00175 | 0.00175 | 0.00175 | 0.0 | 0.02 Other | | 0.4695 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 1190610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190610 -3.2278733 -3.2278733 -5.4342665 2.2483502 -2.08788 -16.46327 -3.2278733 0 1190700 -3.2280024 -3.2280024 0.39918511 -0.5438068 0.35196383 1.3893983 -3.2280024 0 1190800 -3.2280059 -3.2280059 -0.084225297 0.10878915 -0.33416691 -0.02729813 -3.2280059 0 1190900 -3.228006 -3.228006 -0.037202743 -0.056662515 -0.018280258 -0.036665456 -3.228006 0 1191000 -3.2280061 -3.2280061 -0.019728143 0.0023539322 -0.034228848 -0.027309514 -3.2280061 0 1191100 -3.2280061 -3.2280061 0.0082069077 0.0032720673 0.012372788 0.0089758678 -3.2280061 0 1191184 -3.2280061 -3.2280061 6.1108456e-05 0.00019817299 -0.00045035792 0.0004355103 -3.2280061 0 Loop time of 6.48053 on 1 procs for 574 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 = -3.22787332836 -3.22800608287 -3.22800608287 Force two-norm initial, final = 0.0249611 1.10193e-06 Force max component initial, final = 0.0237292 6.48945e-07 Final line search alpha, max atom move = 1 6.48945e-07 Iterations, force evaluations = 574 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8867 | 5.8867 | 5.8867 | 0.0 | 90.84 Neigh | 0.0032272 | 0.0032272 | 0.0032272 | 0.0 | 0.05 Comm | 0.16495 | 0.16495 | 0.16495 | 0.0 | 2.55 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.02 Other | | 0.4241 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191184 -3.2294327 -3.2294327 -4.3100866 2.0669474 -1.9101009 -13.087106 -3.2294327 0 1191200 -3.2295017 -3.2295017 -2.7871963 -0.76707723 -3.3216331 -4.2728785 -3.2295017 0 1191300 -3.2295123 -3.2295123 -0.64041126 -0.80829285 -0.76511941 -0.34782152 -3.2295123 0 1191400 -3.2295147 -3.2295147 -0.256628 -0.21161832 -0.16336427 -0.3949014 -3.2295147 0 1191500 -3.2295154 -3.2295154 -0.083702174 -0.21149511 -0.1513793 0.11176788 -3.2295154 0 1191600 -3.2295159 -3.2295159 0.001788443 -0.00066867779 -0.00087511258 0.0069091195 -3.2295159 0 1191700 -3.2295159 -3.2295159 7.0592339e-05 0.00057485129 0.00029923032 -0.00066230459 -3.2295159 0 1191800 -3.2295159 -3.2295159 -3.9052632e-06 -5.5061659e-06 -1.0910327e-05 4.7007035e-06 -3.2295159 0 1191888 -3.2295159 -3.2295159 -4.1464858e-09 -1.2172682e-08 -1.1550283e-08 1.1283507e-08 -3.2295159 0 Loop time of 8.0064 on 1 procs for 704 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 = -3.2294326917 -3.22951593859 -3.22951593859 Force two-norm initial, final = 0.0199528 7.01577e-11 Force max component initial, final = 0.0188563 1.75315e-11 Final line search alpha, max atom move = 0.5 8.76575e-12 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3004 | 7.3004 | 7.3004 | 0.0 | 91.18 Neigh | 0.0031247 | 0.0031247 | 0.0031247 | 0.0 | 0.04 Comm | 0.18953 | 0.18953 | 0.18953 | 0.0 | 2.37 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0017281 | 0.0017281 | 0.0017281 | 0.0 | 0.02 Other | | 0.5113 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191888 -3.2303157 -3.2303157 -2.358875 1.6199714 -1.4735396 -7.2230568 -3.2303157 0 1191900 -3.230336 -3.230336 -0.079389932 0.20273864 -0.12412655 -0.31678189 -3.230336 0 1192000 -3.23034 -3.23034 0.13391282 0.40551368 0.079718328 -0.083493536 -3.23034 0 1192100 -3.2303405 -3.2303405 0.052476963 0.082884446 0.043748517 0.030797927 -3.2303405 0 1192200 -3.2303406 -3.2303406 0.059817641 0.041787404 0.045490738 0.092174781 -3.2303406 0 1192300 -3.2303406 -3.2303406 0.00013878659 0.00035206517 0.0019363408 -0.0018720462 -3.2303406 0 1192400 -3.2303406 -3.2303406 -0.00021311376 -0.00042188233 -0.00052085383 0.00030339487 -3.2303406 0 1192500 -3.2303406 -3.2303406 2.764616e-06 7.2257937e-06 2.5148862e-06 -1.4468319e-06 -3.2303406 0 1192597 -3.2303406 -3.2303406 -2.1189687e-10 -7.5357965e-10 1.334928e-09 -1.217039e-09 -3.2303406 0 Loop time of 8.06344 on 1 procs for 709 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 = -3.23031565069 -3.23034059809 -3.23034059809 Force two-norm initial, final = 0.0112385 1.20098e-10 Force max component initial, final = 0.0104045 2.25133e-11 Final line search alpha, max atom move = 0.5 1.12566e-11 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2085 | 7.2085 | 7.2085 | 0.0 | 89.40 Neigh | 0.01785 | 0.01785 | 0.01785 | 0.0 | 0.22 Comm | 0.15201 | 0.15201 | 0.15201 | 0.0 | 1.89 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.018097 | 0.018097 | 0.018097 | 0.0 | 0.22 Other | | 0.6667 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24980 ave 24980 max 24980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24980 Ave neighs/atom = 215.345 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192597 -3.2302619 -3.2302619 0.27466145 0.92961022 -0.79001126 0.68438539 -3.2302619 0 1192600 -3.230262 -3.230262 -0.029235183 -0.34584481 -0.092235707 0.35037497 -3.230262 0 1192700 -3.2302621 -3.2302621 0.0010301541 -0.0046803672 0.0029223305 0.0048484989 -3.2302621 0 1192800 -3.2302621 -3.2302621 -0.0043914831 -0.010383996 -0.0029574987 0.00016704541 -3.2302621 0 1192900 -3.2302621 -3.2302621 -2.0760672e-05 -3.4251159e-05 9.4521542e-06 -3.7483012e-05 -3.2302621 0 1192950 -3.2302621 -3.2302621 -4.7514148e-07 5.4598823e-07 -2.1193189e-06 1.4790623e-07 -3.2302621 0 Loop time of 4.04097 on 1 procs for 353 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 = -3.23026190235 -3.23026214384 -3.23026214384 Force two-norm initial, final = 0.00203205 4.32618e-09 Force max component initial, final = 0.00133887 3.05249e-09 Final line search alpha, max atom move = 0.5 1.52624e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6666 | 3.6666 | 3.6666 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052197 | 0.052197 | 0.052197 | 0.0 | 1.29 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.017124 | 0.017124 | 0.017124 | 0.0 | 0.42 Other | | 0.3049 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192950 -3.2292301 -3.2292301 3.0954529 0.079414346 0.016278768 9.1906655 -3.2292301 0 1193000 -3.2292663 -3.2292663 -0.085009923 0.031396574 0.93962609 -1.2260524 -3.2292663 0 1193100 -3.2292672 -3.2292672 0.024291525 0.037744156 0.015203944 0.019926475 -3.2292672 0 1193200 -3.2292672 -3.2292672 0.0026644232 -0.0041679246 0.0044910317 0.0076701624 -3.2292672 0 1193300 -3.2292672 -3.2292672 -0.0044789438 -0.0071115815 -0.005319206 -0.0010060439 -3.2292672 0 1193400 -3.2292672 -3.2292672 -6.7796161e-05 3.3293001e-05 1.3270635e-05 -0.00024995212 -3.2292672 0 1193500 -3.2292672 -3.2292672 0.00026330556 0.00037544169 0.00045676744 -4.2292449e-05 -3.2292672 0 1193600 -3.2292672 -3.2292672 2.5910904e-05 -3.3418827e-06 -2.1081313e-05 0.00010215591 -3.2292672 0 1193653 -3.2292672 -3.2292672 1.5480622e-06 1.8188067e-06 2.2136973e-07 2.6040102e-06 -3.2292672 0 Loop time of 7.98255 on 1 procs for 703 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 = -3.22923014488 -3.22926720044 -3.22926720044 Force two-norm initial, final = 0.0137274 2.00529e-08 Force max component initial, final = 0.0132371 3.75031e-09 Final line search alpha, max atom move = 0.5 1.87516e-09 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2156 | 7.2156 | 7.2156 | 0.0 | 90.39 Neigh | 0.0031335 | 0.0031335 | 0.0031335 | 0.0 | 0.04 Comm | 0.28938 | 0.28938 | 0.28938 | 0.0 | 3.63 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.017997 | 0.017997 | 0.017997 | 0.0 | 0.23 Other | | 0.4561 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193653 -3.2274421 -3.2274421 5.4919184 -0.76132338 0.73614998 16.500928 -3.2274421 0 1193700 -3.2275541 -3.2275541 -0.029263422 0.25086596 -1.0096971 0.67104092 -3.2275541 0 1193800 -3.2275569 -3.2275569 0.014252948 -0.015793392 -0.078206624 0.13675886 -3.2275569 0 1193900 -3.2275569 -3.2275569 0.042221009 0.028272018 0.0052786836 0.093112324 -3.2275569 0 1194000 -3.2275569 -3.2275569 0.020867767 0.021853444 0.018971087 0.021778769 -3.2275569 0 1194100 -3.2275569 -3.2275569 -0.0012092223 -0.0011404013 -0.0025187824 3.1516756e-05 -3.2275569 0 1194200 -3.2275569 -3.2275569 2.1614522e-06 3.4796106e-06 -7.4597922e-07 3.7507252e-06 -3.2275569 0 1194300 -3.2275569 -3.2275569 3.2791829e-09 -6.0387278e-11 1.4829509e-08 -4.9315733e-09 -3.2275569 0 1194400 -3.2275569 -3.2275569 -6.1679136e-12 4.2471259e-11 1.7072008e-10 -2.3169508e-10 -3.2275569 0 1194440 -3.2275569 -3.2275569 2.2297732e-10 3.3114466e-10 2.2461218e-10 1.1317513e-10 -3.2275569 0 Loop time of 9.06963 on 1 procs for 787 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22744211008 -3.22755691596 -3.22755691596 Force two-norm initial, final = 0.0246844 6.06821e-13 Force max component initial, final = 0.0237699 4.77223e-13 Final line search alpha, max atom move = 1 4.77223e-13 Iterations, force evaluations = 787 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1922 | 8.1922 | 8.1922 | 0.0 | 90.33 Neigh | 0.053626 | 0.053626 | 0.053626 | 0.0 | 0.59 Comm | 0.17386 | 0.17386 | 0.17386 | 0.0 | 1.92 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0020726 | 0.0020726 | 0.0020726 | 0.0 | 0.02 Other | | 0.6475 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194440 -3.2252544 -3.2252544 7.0189637 -1.4182204 1.2282012 21.24691 -3.2252544 0 1194500 -3.2254364 -3.2254364 0.035041087 0.41694362 -0.11284341 -0.19897695 -3.2254364 0 1194600 -3.2254391 -3.2254391 -0.041114798 -0.016672153 -0.054060189 -0.05261205 -3.2254391 0 1194700 -3.2254391 -3.2254391 -0.0090283452 -0.01733209 -0.018642213 0.0088892672 -3.2254391 0 1194800 -3.2254391 -3.2254391 3.0545322e-05 -0.00096077298 0.0011318088 -7.9399835e-05 -3.2254391 0 1194900 -3.2254391 -3.2254391 0.00056278988 0.00019853574 -0.00051868041 0.0020085143 -3.2254391 0 1195000 -3.2254391 -3.2254391 -2.9489441e-05 -2.2383385e-05 -3.345299e-05 -3.2631949e-05 -3.2254391 0 1195100 -3.2254391 -3.2254391 4.6286955e-05 5.916198e-05 3.6216999e-05 4.3481886e-05 -3.2254391 0 1195144 -3.2254391 -3.2254391 2.6588377e-07 3.3536142e-06 -1.7241097e-06 -8.3185318e-07 -3.2254391 0 Loop time of 8.00367 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 = -3.22525438677 -3.22543913831 -3.22543913831 Force two-norm initial, final = 0.0318273 1.27423e-08 Force max component initial, final = 0.030616 4.83504e-09 Final line search alpha, max atom move = 0.5 2.41752e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1564 | 7.1564 | 7.1564 | 0.0 | 89.41 Neigh | 0.053391 | 0.053391 | 0.053391 | 0.0 | 0.67 Comm | 0.29004 | 0.29004 | 0.29004 | 0.0 | 3.62 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0017734 | 0.0017734 | 0.0017734 | 0.0 | 0.02 Other | | 0.5017 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24958 ave 24958 max 24958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24958 Ave neighs/atom = 215.155 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195144 -3.2229875 -3.2229875 7.6203929 -1.8096054 1.4590137 23.211771 -3.2229875 0 1195200 -3.2231989 -3.2231989 -0.3095964 -0.0031746922 -0.22844776 -0.69716675 -3.2231989 0 1195300 -3.2232035 -3.2232035 0.18139082 0.010233891 0.34774714 0.18619142 -3.2232035 0 1195400 -3.223204 -3.223204 -0.12321592 -0.053920646 -0.26194206 -0.053785054 -3.223204 0 1195500 -3.2232041 -3.2232041 0.0007180804 0.017476187 0.044024265 -0.059346211 -3.2232041 0 1195600 -3.2232041 -3.2232041 -0.004976885 -0.0037959008 -0.0082113869 -0.0029233672 -3.2232041 0 1195700 -3.2232041 -3.2232041 -0.0024779236 -0.016850667 0.0097641686 -0.00034727189 -3.2232041 0 1195800 -3.2232041 -3.2232041 0.00013738914 0.00040673621 -0.00016238203 0.00016781325 -3.2232041 0 1195850 -3.2232041 -3.2232041 -6.5404856e-08 1.4348886e-07 -7.3512335e-07 3.9541993e-07 -3.2232041 0 Loop time of 8.02091 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 = -3.22298753327 -3.22320408159 -3.22320408159 Force two-norm initial, final = 0.0347922 1.64921e-07 Force max component initial, final = 0.0334607 3.47256e-08 Final line search alpha, max atom move = 0.5 1.73628e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2906 | 7.2906 | 7.2906 | 0.0 | 90.89 Neigh | 0.039656 | 0.039656 | 0.039656 | 0.0 | 0.49 Comm | 0.13735 | 0.13735 | 0.13735 | 0.0 | 1.71 Output | 0.032773 | 0.032773 | 0.032773 | 0.0 | 0.41 Modify | 0.018464 | 0.018464 | 0.018464 | 0.0 | 0.23 Other | | 0.5021 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 1195850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195850 -3.220852 -3.220852 7.4903964 -1.9423451 1.4798372 22.933697 -3.220852 0 1195900 -3.2210551 -3.2210551 -0.80512927 -0.87289213 -0.90880102 -0.63369467 -3.2210551 0 1196000 -3.2210616 -3.2210616 -0.11943071 -0.14888953 -0.11958525 -0.089817359 -3.2210616 0 1196100 -3.2210617 -3.2210617 -0.037472709 -0.074336286 -0.04344983 0.0053679901 -3.2210617 0 1196200 -3.2210617 -3.2210617 -0.0119642 -0.027422298 -0.016091589 0.0076212866 -3.2210617 0 1196300 -3.2210617 -3.2210617 0.0035702738 -0.0012786914 0.0036445083 0.0083450046 -3.2210617 0 1196400 -3.2210617 -3.2210617 0.00021118641 0.00077388619 -9.5036689e-05 -4.5290258e-05 -3.2210617 0 1196500 -3.2210617 -3.2210617 1.1540365e-05 -7.3755786e-06 3.4994801e-05 7.0018711e-06 -3.2210617 0 1196556 -3.2210617 -3.2210617 2.4896947e-09 -8.6315635e-10 1.0940201e-08 -2.6079603e-09 -3.2210617 0 Loop time of 7.96013 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 = -3.22085202706 -3.22106169301 -3.22106169301 Force two-norm initial, final = 0.0343804 1.87209e-09 Force max component initial, final = 0.0330749 3.73156e-10 Final line search alpha, max atom move = 0.5 1.86578e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3179 | 7.3179 | 7.3179 | 0.0 | 91.93 Neigh | 0.020182 | 0.020182 | 0.020182 | 0.0 | 0.25 Comm | 0.20229 | 0.20229 | 0.20229 | 0.0 | 2.54 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0017037 | 0.0017037 | 0.0017037 | 0.0 | 0.02 Other | | 0.4178 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 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 : 1196556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196556 -3.2189584 -3.2189584 6.8525512 -1.8865071 1.3604245 21.083736 -3.2189584 0 1196600 -3.2191306 -3.2191306 -0.62367329 -1.0172979 -0.20621886 -0.64750306 -3.2191306 0 1196700 -3.2191361 -3.2191361 0.046263769 0.041102026 0.035197108 0.062492172 -3.2191361 0 1196800 -3.2191362 -3.2191362 -0.022064838 0.045960706 -0.10688466 -0.0052705593 -3.2191362 0 1196900 -3.2191362 -3.2191362 -0.016082591 0.0010953959 -0.01106526 -0.03827791 -3.2191362 0 1197000 -3.2191362 -3.2191362 -0.00028413023 -0.0001088969 -0.00036455355 -0.00037894026 -3.2191362 0 1197100 -3.2191362 -3.2191362 1.0620619e-05 1.7559524e-05 1.3777465e-05 5.2486862e-07 -3.2191362 0 1197200 -3.2191362 -3.2191362 3.6199135e-08 -8.5603007e-07 1.5170453e-07 8.1292295e-07 -3.2191362 0 1197262 -3.2191362 -3.2191362 -2.9701609e-10 -1.1508393e-10 -9.3996436e-10 1.6400004e-10 -3.2191362 0 Loop time of 7.97933 on 1 procs for 706 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 = -3.2189584061 -3.21913622857 -3.21913622857 Force two-norm initial, final = 0.0316102 1.04618e-10 Force max component initial, final = 0.0304211 2.74461e-11 Final line search alpha, max atom move = 0.5 1.37231e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1217 | 7.1217 | 7.1217 | 0.0 | 89.25 Neigh | 0.037317 | 0.037317 | 0.037317 | 0.0 | 0.47 Comm | 0.17285 | 0.17285 | 0.17285 | 0.0 | 2.17 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.02 Other | | 0.6455 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197262 -3.2173516 -3.2173516 5.9591047 -1.6935865 1.1833321 18.387569 -3.2173516 0 1197300 -3.2174811 -3.2174811 0.053629466 -0.010856687 -0.13353975 0.30528484 -3.2174811 0 1197400 -3.2174875 -3.2174875 -0.002020203 0.074051276 -0.10198252 0.021870636 -3.2174875 0 1197500 -3.2174879 -3.2174879 0.073600017 0.013229672 0.14504213 0.062528249 -3.2174879 0 1197600 -3.217488 -3.217488 -0.032240323 -0.018388159 -0.035767595 -0.042565215 -3.217488 0 1197700 -3.217488 -3.217488 0.0032690081 0.0041463559 0.0036801533 0.001980515 -3.217488 0 1197800 -3.217488 -3.217488 -0.0017381644 -0.0021219857 -0.0018259004 -0.0012666072 -3.217488 0 1197852 -3.217488 -3.217488 -1.45645e-05 -3.5103057e-05 2.8434425e-05 -3.7024869e-05 -3.217488 0 Loop time of 6.72891 on 1 procs for 590 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 = -3.21735159334 -3.21748798195 -3.21748798195 Force two-norm initial, final = 0.0275657 8.47538e-08 Force max component initial, final = 0.0265426 5.34454e-08 Final line search alpha, max atom move = 1 5.34454e-08 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0027 | 6.0027 | 6.0027 | 0.0 | 89.21 Neigh | 0.037309 | 0.037309 | 0.037309 | 0.0 | 0.55 Comm | 0.096568 | 0.096568 | 0.096568 | 0.0 | 1.44 Output | 0.016487 | 0.016487 | 0.016487 | 0.0 | 0.25 Modify | 0.0014353 | 0.0014353 | 0.0014353 | 0.0 | 0.02 Other | | 0.5744 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197852 -3.2160435 -3.2160435 4.9365963 -1.4221666 0.97134134 15.260614 -3.2160435 0 1197900 -3.2161274 -3.2161274 -0.60525961 0.10347623 -1.421889 -0.49736608 -3.2161274 0 1198000 -3.2161374 -3.2161374 0.44943358 0.45789216 0.30587968 0.5845289 -3.2161374 0 1198100 -3.2161384 -3.2161384 0.03723758 0.032338664 -0.0012959624 0.080670037 -3.2161384 0 1198200 -3.2161386 -3.2161386 0.038562299 0.054216081 0.049315435 0.01215538 -3.2161386 0 1198300 -3.2161386 -3.2161386 -0.00092426575 7.19203e-05 0.00033188478 -0.0031766023 -3.2161386 0 1198400 -3.2161386 -3.2161386 -9.254331e-05 9.6869711e-05 0.00024392563 -0.00061842527 -3.2161386 0 1198500 -3.2161386 -3.2161386 -7.5986789e-07 6.5591017e-06 -1.5771394e-06 -7.2615659e-06 -3.2161386 0 1198559 -3.2161386 -3.2161386 4.651156e-09 -9.8247584e-09 1.5648462e-08 8.1297641e-09 -3.2161386 0 Loop time of 8.00233 on 1 procs for 707 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 = -3.2160434862 -3.21613862334 -3.21613862334 Force two-norm initial, final = 0.0228739 7.42965e-10 Force max component initial, final = 0.0220377 1.47777e-10 Final line search alpha, max atom move = 0.5 7.38883e-11 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1865 | 7.1865 | 7.1865 | 0.0 | 89.81 Neigh | 0.038669 | 0.038669 | 0.038669 | 0.0 | 0.48 Comm | 0.20076 | 0.20076 | 0.20076 | 0.0 | 2.51 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.02 Other | | 0.5745 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198559 -3.2150294 -3.2150294 3.8655574 -1.1287257 0.75212788 11.97327 -3.2150294 0 1198600 -3.2150872 -3.2150872 -0.27415384 -0.78185811 0.3328287 -0.37343211 -3.2150872 0 1198700 -3.2150888 -3.2150888 -0.0017165633 0.0012729896 0.0053930561 -0.011815736 -3.2150888 0 1198800 -3.2150889 -3.2150889 0.021030993 0.01761118 0.021285852 0.024195948 -3.2150889 0 1198900 -3.2150889 -3.2150889 -1.4099322e-05 -2.2868324e-05 -2.4534735e-05 5.1050926e-06 -3.2150889 0 1198949 -3.2150889 -3.2150889 3.809702e-08 8.3364569e-07 -2.0381141e-06 1.3187595e-06 -3.2150889 0 Loop time of 4.4137 on 1 procs for 390 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 = -3.21502939929 -3.2150888604 -3.2150888604 Force two-norm initial, final = 0.0179442 9.44464e-09 Force max component initial, final = 0.0172965 2.94499e-09 Final line search alpha, max atom move = 0.5 1.47249e-09 Iterations, force evaluations = 390 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9243 | 3.9243 | 3.9243 | 0.0 | 88.91 Neigh | 0.0039809 | 0.0039809 | 0.0039809 | 0.0 | 0.09 Comm | 0.15161 | 0.15161 | 0.15161 | 0.0 | 3.43 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.02 Other | | 0.3327 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 1198949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198949 -3.2142991 -3.2142991 2.8021178 -0.80998296 0.53891932 8.6774171 -3.2142991 0 1199000 -3.2143299 -3.2143299 0.10077502 0.12425213 0.12284535 0.055227579 -3.2143299 0 1199100 -3.2143309 -3.2143309 0.030537127 0.046565572 0.032880118 0.012165693 -3.2143309 0 1199200 -3.2143309 -3.2143309 0.010305313 0.012189349 0.019708202 -0.00098161295 -3.2143309 0 1199300 -3.2143309 -3.2143309 -0.00015781632 -0.00027109565 0.00011704499 -0.00031939829 -3.2143309 0 1199400 -3.2143309 -3.2143309 2.6600704e-05 -0.00016999009 0.00027137599 -2.1583785e-05 -3.2143309 0 1199500 -3.2143309 -3.2143309 -1.302755e-06 -7.5093155e-08 -1.8201333e-07 -3.6511585e-06 -3.2143309 0 1199600 -3.2143309 -3.2143309 1.2614187e-09 1.5764314e-09 -3.1606741e-12 2.2109855e-09 -3.2143309 0 1199700 -3.2143309 -3.2143309 -8.341126e-11 1.5227229e-10 -6.9247648e-11 -3.3325842e-10 -3.2143309 0 1199707 -3.2143309 -3.2143309 1.087076e-10 9.9444594e-11 8.3995748e-11 1.4268246e-10 -3.2143309 0 Loop time of 8.55919 on 1 procs for 758 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 = -3.21429913527 -3.21433089157 -3.21433089157 Force two-norm initial, final = 0.0130016 4.1518e-13 Force max component initial, final = 0.0125388 2.06176e-13 Final line search alpha, max atom move = 1 2.06176e-13 Iterations, force evaluations = 758 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6848 | 7.6848 | 7.6848 | 0.0 | 89.78 Neigh | 0.02012 | 0.02012 | 0.02012 | 0.0 | 0.24 Comm | 0.17084 | 0.17084 | 0.17084 | 0.0 | 2.00 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.0019035 | 0.0019035 | 0.0019035 | 0.0 | 0.02 Other | | 0.6812 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199707 -3.2138424 -3.2138424 1.7547103 -0.5129378 0.33142059 5.445648 -3.2138424 0 1199800 -3.213855 -3.213855 -0.022809811 0.012251627 -0.013092208 -0.067588853 -3.213855 0 1199900 -3.2138551 -3.2138551 -0.0084398474 -0.010126152 -0.00030430619 -0.014889084 -3.2138551 0 1200000 -3.2138551 -3.2138551 -0.014869452 -0.012323777 -0.021577046 -0.010707532 -3.2138551 0 1200100 -3.2138551 -3.2138551 2.1286252e-06 0.00011921524 -2.2320644e-05 -9.0508719e-05 -3.2138551 0 1200155 -3.2138551 -3.2138551 1.9343809e-05 3.296186e-05 -1.0425862e-05 3.5495428e-05 -3.2138551 0 Loop time of 4.94571 on 1 procs for 448 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 = -3.21384235828 -3.2138550835 -3.2138550835 Force two-norm initial, final = 0.00815807 3.687e-07 Force max component initial, final = 0.00787056 7.21357e-08 Final line search alpha, max atom move = 0.5 3.60678e-08 Iterations, force evaluations = 448 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4713 | 4.4713 | 4.4713 | 0.0 | 90.41 Neigh | 0.017877 | 0.017877 | 0.017877 | 0.0 | 0.36 Comm | 0.088425 | 0.088425 | 0.088425 | 0.0 | 1.79 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.02 Other | | 0.3668 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200155 -3.2136517 -3.2136517 0.73788723 -0.20911736 0.1392151 2.283564 -3.2136517 0 1200200 -3.2136539 -3.2136539 -0.20862045 -0.081222237 -0.3675239 -0.1771152 -3.2136539 0 1200300 -3.2136539 -3.2136539 -0.010237425 -0.0042173195 -0.023655696 -0.0028392593 -3.2136539 0 1200400 -3.2136539 -3.2136539 -0.000169469 -0.00019409189 -0.0001444184 -0.0001698967 -3.2136539 0 1200500 -3.2136539 -3.2136539 -0.00026208303 -0.00022470139 -7.2871256e-05 -0.00048867644 -3.2136539 0 1200506 -3.2136539 -3.2136539 -6.5756518e-05 -1.8598219e-05 -0.00013565251 -4.3018825e-05 -3.2136539 0 Loop time of 3.94049 on 1 procs for 351 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 = -3.21365165117 -3.21365392923 -3.21365392923 Force two-norm initial, final = 0.00342055 2.09192e-07 Force max component initial, final = 0.00330086 1.96094e-07 Final line search alpha, max atom move = 1 1.96094e-07 Iterations, force evaluations = 351 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5433 | 3.5433 | 3.5433 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083567 | 0.083567 | 0.083567 | 0.0 | 2.12 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.02 Other | | 0.3127 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200506 -3.2137236 -3.2137236 -0.2581282 0.068616497 -0.048580878 -0.79442023 -3.2137236 0 1200600 -3.2137239 -3.2137239 -0.028337253 -0.027827525 -0.02150982 -0.035674413 -3.2137239 0 1200700 -3.2137239 -3.2137239 0.001545178 -0.0038345979 -0.010685166 0.019155298 -3.2137239 0 1200800 -3.2137239 -3.2137239 0.00096555294 0.00056776955 0.0015569694 0.00077191989 -3.2137239 0 1200900 -3.2137239 -3.2137239 -0.00016724087 2.3494661e-05 -3.9259025e-05 -0.00048595824 -3.2137239 0 1201000 -3.2137239 -3.2137239 6.0987054e-05 4.7615499e-05 5.537704e-05 7.9968623e-05 -3.2137239 0 1201100 -3.2137239 -3.2137239 -5.0323218e-06 -6.4318116e-06 -7.1244926e-06 -1.5406612e-06 -3.2137239 0 1201200 -3.2137239 -3.2137239 7.8920916e-08 1.6311478e-07 1.9962614e-07 -1.2597817e-07 -3.2137239 0 1201300 -3.2137239 -3.2137239 1.8800245e-08 1.2547333e-08 2.3384557e-08 2.0468846e-08 -3.2137239 0 1201353 -3.2137239 -3.2137239 1.6375664e-11 7.2605944e-11 2.0505041e-11 -4.3983994e-11 -3.2137239 0 Loop time of 9.47524 on 1 procs for 847 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21372359072 -3.21372386651 -3.21372386651 Force two-norm initial, final = 0.00118849 2.18785e-13 Force max component initial, final = 0.00114839 1.04955e-13 Final line search alpha, max atom move = 1 1.04955e-13 Iterations, force evaluations = 847 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.405 | 8.405 | 8.405 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2776 | 0.2776 | 0.2776 | 0.0 | 2.93 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0020876 | 0.0020876 | 0.0020876 | 0.0 | 0.02 Other | | 0.7903 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201353 -3.2140598 -3.2140598 -1.2170412 0.35714949 -0.22726875 -3.7810045 -3.2140598 0 1201400 -3.2140659 -3.2140659 0.34936955 0.15644657 0.42382564 0.46783646 -3.2140659 0 1201500 -3.2140662 -3.2140662 -0.021646157 -0.040988947 -0.017381981 -0.0065675424 -3.2140662 0 1201600 -3.2140663 -3.2140663 -0.028803476 0.0057703965 -0.037490693 -0.054690131 -3.2140663 0 1201700 -3.2140663 -3.2140663 -0.00073262125 -0.0025964657 0.006147498 -0.005748896 -3.2140663 0 1201800 -3.2140663 -3.2140663 -0.0012317685 -0.00064354712 -0.0021352774 -0.000916481 -3.2140663 0 1201813 -3.2140663 -3.2140663 -4.8177898e-06 -5.9051822e-05 2.1045942e-05 2.3552511e-05 -3.2140663 0 Loop time of 5.0421 on 1 procs for 460 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 = -3.21405980974 -3.21406625305 -3.21406625305 Force two-norm initial, final = 0.0056637 3.16061e-07 Force max component initial, final = 0.00546559 8.53532e-08 Final line search alpha, max atom move = 0.5 4.26766e-08 Iterations, force evaluations = 460 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5438 | 4.5438 | 4.5438 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089164 | 0.089164 | 0.089164 | 0.0 | 1.77 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.02 Other | | 0.4078 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201813 -3.214666 -3.214666 -2.1681482 0.61560488 -0.41150481 -6.7085447 -3.214666 0 1201900 -3.2146865 -3.2146865 0.1226203 -0.28881725 0.72556983 -0.068891676 -3.2146865 0 1202000 -3.2146866 -3.2146866 -0.023853019 -0.056064618 0.0091254018 -0.024619841 -3.2146866 0 1202100 -3.2146866 -3.2146866 5.8768162e-05 1.8835543e-05 0.0001804219 -2.2952953e-05 -3.2146866 0 1202168 -3.2146866 -3.2146866 5.695069e-07 -6.3178833e-07 3.8866474e-07 1.9516443e-06 -3.2146866 0 Loop time of 3.99804 on 1 procs for 355 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 = -3.21466597932 -3.21468660999 -3.21468660999 Force two-norm initial, final = 0.0100481 2.60051e-08 Force max component initial, final = 0.00969653 7.30163e-09 Final line search alpha, max atom move = 0.5 3.65081e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5953 | 3.5953 | 3.5953 | 0.0 | 89.93 Neigh | 0.0015852 | 0.0015852 | 0.0015852 | 0.0 | 0.04 Comm | 0.018912 | 0.018912 | 0.018912 | 0.0 | 0.47 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.00 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.02 Other | | 0.3813 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202168 -3.2155514 -3.2155514 -3.106443 0.84509264 -0.59176791 -9.5726538 -3.2155514 0 1202200 -3.2155918 -3.2155918 0.1540568 0.48126465 0.34484915 -0.36394339 -3.2155918 0 1202300 -3.2155939 -3.2155939 -0.092294574 -0.081118993 -0.21948208 0.023717356 -3.2155939 0 1202400 -3.215594 -3.215594 0.046079598 0.047957206 -0.007116305 0.097397894 -3.215594 0 1202500 -3.2155941 -3.2155941 0.0047544739 0.017654637 0.014107069 -0.017498284 -3.2155941 0 1202600 -3.2155941 -3.2155941 -0.00084183925 0.0017926783 0.0033385901 -0.0076567862 -3.2155941 0 1202700 -3.2155941 -3.2155941 5.0865121e-05 0.00023097075 0.00038208699 -0.00046046238 -3.2155941 0 1202800 -3.2155941 -3.2155941 5.4482485e-05 6.4963155e-05 4.3340347e-05 5.5143954e-05 -3.2155941 0 1202874 -3.2155941 -3.2155941 3.8677254e-09 4.9152602e-08 -9.7702255e-08 6.0152829e-08 -3.2155941 0 Loop time of 7.90267 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 = -3.215551413 -3.21559406198 -3.21559406198 Force two-norm initial, final = 0.0143349 1.23464e-08 Force max component initial, final = 0.0138339 3.14274e-09 Final line search alpha, max atom move = 0.5 1.57137e-09 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0777 | 7.0777 | 7.0777 | 0.0 | 89.56 Neigh | 0.001617 | 0.001617 | 0.001617 | 0.0 | 0.02 Comm | 0.25087 | 0.25087 | 0.25087 | 0.0 | 3.17 Output | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 0.02 Modify | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 0.02 Other | | 0.5694 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202874 -3.2167263 -3.2167263 -4.0004405 1.0932134 -0.77162749 -12.322907 -3.2167263 0 1202900 -3.2167902 -3.2167902 1.1175575 0.97481358 1.097181 1.2806778 -3.2167902 0 1203000 -3.2167971 -3.2167971 -0.14697728 -0.47560301 -0.33847333 0.37314449 -3.2167971 0 1203100 -3.216798 -3.216798 -0.065903157 -0.01334824 -0.044325333 -0.1400359 -3.216798 0 1203200 -3.2167981 -3.2167981 0.038471542 0.054296094 0.058226244 0.0028922893 -3.2167981 0 1203300 -3.2167981 -3.2167981 -0.031233104 -0.031911872 -0.031261415 -0.030526026 -3.2167981 0 1203400 -3.2167981 -3.2167981 0.00018605147 9.8873289e-05 0.00072088043 -0.00026159931 -3.2167981 0 1203500 -3.2167981 -3.2167981 4.0927361e-05 4.8208655e-05 1.7057729e-05 5.75157e-05 -3.2167981 0 1203559 -3.2167981 -3.2167981 -2.0541412e-06 -6.3678726e-06 -1.8636225e-06 2.0690715e-06 -3.2167981 0 Loop time of 7.63149 on 1 procs for 685 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 = -3.21672630516 -3.21679808833 -3.21679808833 Force two-norm initial, final = 0.0184575 1.14519e-08 Force max component initial, final = 0.0178041 9.19715e-09 Final line search alpha, max atom move = 1 9.19715e-09 Iterations, force evaluations = 685 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0414 | 7.0414 | 7.0414 | 0.0 | 92.27 Neigh | 0.0015771 | 0.0015771 | 0.0015771 | 0.0 | 0.02 Comm | 0.15558 | 0.15558 | 0.15558 | 0.0 | 2.04 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.02 Other | | 0.4311 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203559 -3.2181964 -3.2181964 -4.8579831 1.281864 -0.93918228 -14.916631 -3.2181964 0 1203600 -3.2182988 -3.2182988 -0.34603237 -0.2911805 -0.45741111 -0.2895055 -3.2182988 0 1203700 -3.218303 -3.218303 0.036102316 0.066750951 0.047921906 -0.006365909 -3.218303 0 1203800 -3.218303 -3.218303 0.025634595 0.020227486 0.037878748 0.018797551 -3.218303 0 1203900 -3.2183031 -3.2183031 0.029683405 0.046387106 0.023493687 0.019169423 -3.2183031 0 1204000 -3.2183031 -3.2183031 -0.0019547909 0.0031719846 -0.005535818 -0.0035005391 -3.2183031 0 1204100 -3.2183031 -3.2183031 -0.0043071662 -0.0047346312 -0.0046301812 -0.0035566863 -3.2183031 0 1204200 -3.2183031 -3.2183031 -0.0008057425 -0.00068213753 -0.00080600866 -0.0009290813 -3.2183031 0 1204265 -3.2183031 -3.2183031 -7.2670614e-07 -6.4227045e-07 -1.134644e-06 -4.0320397e-07 -3.2183031 0 Loop time of 7.85936 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 = -3.21819641953 -3.21830306828 -3.21830306828 Force two-norm initial, final = 0.0223415 8.14162e-08 Force max component initial, final = 0.0215447 1.47908e-08 Final line search alpha, max atom move = 0.5 7.39539e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1435 | 7.1435 | 7.1435 | 0.0 | 90.89 Neigh | 0.0016057 | 0.0016057 | 0.0016057 | 0.0 | 0.02 Comm | 0.33429 | 0.33429 | 0.33429 | 0.0 | 4.25 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0015907 | 0.0015907 | 0.0015907 | 0.0 | 0.02 Other | | 0.3781 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204265 -3.2199554 -3.2199554 -5.6164378 1.445566 -1.0846407 -17.210239 -3.2199554 0 1204300 -3.2200888 -3.2200888 0.38123393 0.58516706 0.35476784 0.20376688 -3.2200888 0 1204400 -3.2200985 -3.2200985 0.074641079 0.55538578 -0.13768994 -0.19377261 -3.2200985 0 1204500 -3.2200991 -3.2200991 0.043622059 -0.0370572 -0.0038912373 0.17181462 -3.2200991 0 1204600 -3.2200993 -3.2200993 0.026456962 0.0017923608 0.057361736 0.02021679 -3.2200993 0 1204700 -3.2200993 -3.2200993 0.012490883 0.014983351 0.0075050939 0.014984203 -3.2200993 0 1204800 -3.2200993 -3.2200993 -1.3819888e-05 0.001409559 0.00078591293 -0.0022369316 -3.2200993 0 1204900 -3.2200993 -3.2200993 -2.6586282e-05 -4.1368402e-05 -2.3463545e-05 -1.49269e-05 -3.2200993 0 1204971 -3.2200993 -3.2200993 5.808405e-10 2.1114877e-08 -1.386583e-08 -5.5065256e-09 -3.2200993 0 Loop time of 7.96181 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 = -3.21995542173 -3.22009930938 -3.22009930938 Force two-norm initial, final = 0.0257784 1.03506e-09 Force max component initial, final = 0.0248482 2.31452e-10 Final line search alpha, max atom move = 0.5 1.15726e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1383 | 7.1383 | 7.1383 | 0.0 | 89.66 Neigh | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.02 Comm | 0.18419 | 0.18419 | 0.18419 | 0.0 | 2.31 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0019798 | 0.0019798 | 0.0019798 | 0.0 | 0.02 Other | | 0.6355 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204971 -3.221971 -3.221971 -6.220022 1.5279174 -1.2047638 -18.98322 -3.221971 0 1205000 -3.2221336 -3.2221336 0.27472376 0.99201732 1.3896256 -1.5574716 -3.2221336 0 1205100 -3.2221469 -3.2221469 -0.49409589 -0.76831046 -0.32522865 -0.38874856 -3.2221469 0 1205200 -3.2221476 -3.2221476 0.02840046 -0.02580804 0.043179306 0.067830113 -3.2221476 0 1205300 -3.2221477 -3.2221477 0.010734111 0.031256533 0.024759834 -0.023814034 -3.2221477 0 1205400 -3.2221477 -3.2221477 -0.01747895 -0.024183642 0.033625929 -0.061879138 -3.2221477 0 1205500 -3.2221477 -3.2221477 -0.00026420143 -0.00038003565 -0.00024175541 -0.00017081323 -3.2221477 0 1205600 -3.2221477 -3.2221477 2.2012827e-07 6.0149494e-08 -1.8207138e-06 2.4209492e-06 -3.2221477 0 1205677 -3.2221477 -3.2221477 2.6001031e-09 1.9951102e-08 -7.564178e-09 -4.5866151e-09 -3.2221477 0 Loop time of 7.94601 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 = -3.22197096832 -3.22214769053 -3.22214769053 Force two-norm initial, final = 0.0284349 3.77998e-10 Force max component initial, final = 0.0273963 8.30908e-11 Final line search alpha, max atom move = 0.5 4.15454e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1908 | 7.1908 | 7.1908 | 0.0 | 90.50 Neigh | 0.035784 | 0.035784 | 0.035784 | 0.0 | 0.45 Comm | 0.15161 | 0.15161 | 0.15161 | 0.0 | 1.91 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.018039 | 0.018039 | 0.018039 | 0.0 | 0.23 Other | | 0.5495 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205677 -3.2241628 -3.2241628 -6.5360413 1.4999632 -1.2431575 -19.86493 -3.2241628 0 1205700 -3.2243363 -3.2243363 -1.6247953 -0.99473479 -0.55629423 -3.3233569 -3.2243363 0 1205800 -3.2243572 -3.2243572 0.39189045 0.76838265 1.1994745 -0.79218582 -3.2243572 0 1205900 -3.2243577 -3.2243577 0.091791325 0.12121081 0.064397714 0.089765456 -3.2243577 0 1206000 -3.2243578 -3.2243578 0.00053270319 0.00083542041 0.00047832299 0.00028436615 -3.2243578 0 1206093 -3.2243578 -3.2243578 1.0807616e-05 -6.0707008e-06 2.0797851e-05 1.7695696e-05 -3.2243578 0 Loop time of 4.63283 on 1 procs for 416 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 = -3.22416284723 -3.22435775552 -3.22435775552 Force two-norm initial, final = 0.0297534 2.2121e-07 Force max component initial, final = 0.0286556 4.61006e-08 Final line search alpha, max atom move = 0.5 2.30503e-08 Iterations, force evaluations = 416 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1531 | 4.1531 | 4.1531 | 0.0 | 89.64 Neigh | 0.05362 | 0.05362 | 0.05362 | 0.0 | 1.16 Comm | 0.1242 | 0.1242 | 0.1242 | 0.0 | 2.68 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.02 Other | | 0.3008 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1206093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206093 -3.2263778 -3.2263778 -6.3965395 1.3103852 -1.1536328 -19.346371 -3.2263778 0 1206100 -3.2265023 -3.2265023 1.0752262 1.6494864 -1.2138344 2.7900267 -3.2265023 0 1206200 -3.2265576 -3.2265576 0.15792214 0.068926489 1.0997695 -0.69492961 -3.2265576 0 1206300 -3.2265625 -3.2265625 0.050888852 0.33811855 -0.085165557 -0.10028644 -3.2265625 0 1206400 -3.2265629 -3.2265629 0.078077511 0.046261228 0.14020467 0.047766634 -3.2265629 0 1206500 -3.226563 -3.226563 -0.004488407 0.055966298 -0.050099049 -0.01933247 -3.226563 0 1206600 -3.226563 -3.226563 -0.038037235 0.007727959 -0.085818276 -0.036021389 -3.226563 0 1206700 -3.226563 -3.226563 0.0071741832 -0.00062606877 0.017099495 0.005049123 -3.226563 0 1206800 -3.226563 -3.226563 -5.0272548e-05 -0.00030820912 0.00092901593 -0.00077162445 -3.226563 0 1206900 -3.226563 -3.226563 -1.6091215e-06 -7.2193593e-06 7.1243429e-06 -4.732348e-06 -3.226563 0 1206913 -3.226563 -3.226563 4.6170453e-09 -1.0216052e-07 1.0948848e-07 6.5231678e-09 -3.226563 0 Loop time of 9.15538 on 1 procs for 820 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 = -3.22637781149 -3.22656302951 -3.22656302951 Force two-norm initial, final = 0.0289684 2.33353e-10 Force max component initial, final = 0.0278946 1.57809e-10 Final line search alpha, max atom move = 0.5 7.89044e-11 Iterations, force evaluations = 820 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2952 | 8.2952 | 8.2952 | 0.0 | 90.60 Neigh | 0.021706 | 0.021706 | 0.021706 | 0.0 | 0.24 Comm | 0.2428 | 0.2428 | 0.2428 | 0.0 | 2.65 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0019279 | 0.0019279 | 0.0019279 | 0.0 | 0.02 Other | | 0.5934 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1206913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206913 -3.2283694 -3.2283694 -5.5954286 0.9054352 -0.87454513 -16.817176 -3.2283694 0 1207000 -3.2285039 -3.2285039 0.20116648 0.82025426 0.24400512 -0.46075994 -3.2285039 0 1207100 -3.2285083 -3.2285083 -0.13085263 -0.18031963 -0.014567976 -0.1976703 -3.2285083 0 1207200 -3.2285086 -3.2285086 0.021713341 -0.067858274 0.075003373 0.057994922 -3.2285086 0 1207300 -3.2285087 -3.2285087 0.021868766 0.036556756 0.013480339 0.015569204 -3.2285087 0 1207400 -3.2285087 -3.2285087 -0.0022892401 -0.001377316 -0.0048233647 -0.00066703962 -3.2285087 0 1207500 -3.2285087 -3.2285087 -0.0003679125 0.00098753786 -0.00080587934 -0.001285396 -3.2285087 0 1207600 -3.2285087 -3.2285087 1.5841196e-05 1.2170146e-05 1.8872644e-05 1.6480797e-05 -3.2285087 0 1207620 -3.2285087 -3.2285087 4.3040615e-08 -2.6847572e-08 6.3002009e-08 9.2967407e-08 -3.2285087 0 Loop time of 7.90505 on 1 procs for 707 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 = -3.22836942921 -3.22850867033 -3.22850867033 Force two-norm initial, final = 0.0251643 2.94214e-09 Force max component initial, final = 0.0242374 6.79872e-10 Final line search alpha, max atom move = 0.5 3.39936e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0401 | 7.0401 | 7.0401 | 0.0 | 89.06 Neigh | 0.01947 | 0.01947 | 0.01947 | 0.0 | 0.25 Comm | 0.23427 | 0.23427 | 0.23427 | 0.0 | 2.96 Output | 0.016574 | 0.016574 | 0.016574 | 0.0 | 0.21 Modify | 0.0016334 | 0.0016334 | 0.0016334 | 0.0 | 0.02 Other | | 0.593 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207620 -3.2298147 -3.2298147 -3.9802566 0.27740631 -0.35228763 -11.865889 -3.2298147 0 1207700 -3.2298811 -3.2298811 0.16971231 -0.095708449 0.53787682 0.06696856 -3.2298811 0 1207800 -3.2298827 -3.2298827 -0.058824744 -0.11811397 0.039611995 -0.097972254 -3.2298827 0 1207900 -3.2298828 -3.2298828 0.013239965 -0.0084860052 0.048105746 0.00010015516 -3.2298828 0 1208000 -3.2298828 -3.2298828 0.0036557955 0.0085159226 -0.001701915 0.0041533788 -3.2298828 0 1208100 -3.2298828 -3.2298828 -0.0058630509 -0.013389462 -0.0063458923 0.0021462018 -3.2298828 0 1208200 -3.2298828 -3.2298828 -0.00059847909 0.00029624948 0.00048248713 -0.0025741739 -3.2298828 0 1208288 -3.2298828 -3.2298828 8.0271795e-06 7.1208325e-05 -8.3671961e-05 3.6545175e-05 -3.2298828 0 Loop time of 7.49461 on 1 procs for 668 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 = -3.22981466266 -3.22988278586 -3.22988278586 Force two-norm initial, final = 0.0177297 1.85088e-07 Force max component initial, final = 0.0170953 1.20522e-07 Final line search alpha, max atom move = 1 1.20522e-07 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7364 | 6.7364 | 6.7364 | 0.0 | 89.88 Neigh | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.02 Comm | 0.17157 | 0.17157 | 0.17157 | 0.0 | 2.29 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.02 Other | | 0.5833 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208288 -3.2304055 -3.2304055 -1.5975904 -0.52476368 0.38728878 -4.6552964 -3.2304055 0 1208300 -3.2304141 -3.2304141 0.038584471 -0.30673514 0.54725027 -0.12476172 -3.2304141 0 1208400 -3.2304157 -3.2304157 -0.022603838 -0.011192602 -0.013281436 -0.043337476 -3.2304157 0 1208500 -3.2304157 -3.2304157 -0.0018052486 -0.0016945815 0.0099376124 -0.013658777 -3.2304157 0 1208600 -3.2304157 -3.2304157 0.0015729847 0.014034389 0.0073502764 -0.016665711 -3.2304157 0 1208700 -3.2304157 -3.2304157 4.5089136e-05 0.00015883125 -0.00014889221 0.00012532838 -3.2304157 0 1208800 -3.2304157 -3.2304157 -0.00022031761 8.8967742e-05 -0.00032790225 -0.00042201832 -3.2304157 0 1208900 -3.2304157 -3.2304157 7.1363714e-07 3.6690903e-07 1.1348911e-07 1.6605133e-06 -3.2304157 0 1208994 -3.2304157 -3.2304157 1.4605834e-09 1.6965396e-09 -1.279565e-10 2.813167e-09 -3.2304157 0 Loop time of 7.90329 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 = -3.23040552659 -3.23041571933 -3.23041571933 Force two-norm initial, final = 0.00701785 2.26359e-10 Force max component initial, final = 0.00670533 4.25268e-11 Final line search alpha, max atom move = 0.5 2.12634e-11 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1052 | 7.1052 | 7.1052 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21623 | 0.21623 | 0.21623 | 0.0 | 2.74 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0017152 | 0.0017152 | 0.0017152 | 0.0 | 0.02 Other | | 0.5799 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 1208994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208994 -3.2300038 -3.2300038 1.168115 -1.38125 1.209229 3.6763662 -3.2300038 0 1209000 -3.2300081 -3.2300081 0.18506975 0.10912345 0.30662971 0.13945609 -3.2300081 0 1209100 -3.23001 -3.23001 0.063770482 0.098432989 0.013978533 0.078899924 -3.23001 0 1209200 -3.23001 -3.23001 -0.00026207073 0.0034858102 0.0032829664 -0.0075549888 -3.23001 0 1209300 -3.23001 -3.23001 -0.00037735735 -0.00075512446 -0.0001574977 -0.0002194499 -3.23001 0 1209347 -3.23001 -3.23001 -7.8711704e-05 -0.00014598418 -4.7002454e-06 -8.5450688e-05 -3.23001 0 Loop time of 3.90841 on 1 procs for 353 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2300037827 -3.2300100281 -3.2300100281 Force two-norm initial, final = 0.006095 2.84585e-07 Force max component initial, final = 0.00529483 2.10281e-07 Final line search alpha, max atom move = 0.5 1.0514e-07 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5331 | 3.5331 | 3.5331 | 0.0 | 90.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099783 | 0.099783 | 0.099783 | 0.0 | 2.55 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.02 Other | | 0.2746 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 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 : 1209347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209347 -3.2287381 -3.2287381 3.7472758 -2.0940166 1.9086535 11.427191 -3.2287381 0 1209400 -3.2287919 -3.2287919 0.17878619 0.049352215 -0.18714024 0.6741466 -3.2287919 0 1209500 -3.2287948 -3.2287948 -0.3491118 -0.19095518 -0.25237704 -0.60400317 -3.2287948 0 1209600 -3.2287949 -3.2287949 0.018108175 0.010997206 0.026138439 0.017188881 -3.2287949 0 1209700 -3.2287949 -3.2287949 0.0020925113 -0.041788722 0.040842079 0.0072241769 -3.2287949 0 1209800 -3.2287949 -3.2287949 -0.00012873928 0.0063927054 -0.010291639 0.0035127157 -3.2287949 0 1209900 -3.2287949 -3.2287949 7.2776364e-05 0.000121812 -6.0593181e-05 0.00015711027 -3.2287949 0 1210000 -3.2287949 -3.2287949 1.5216636e-05 8.0117683e-06 2.9457801e-05 8.1803389e-06 -3.2287949 0 1210035 -3.2287949 -3.2287949 -3.8546682e-06 -6.0003637e-06 -5.6364909e-06 7.285009e-08 -3.2287949 0 Loop time of 7.67427 on 1 procs for 688 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 = -3.22873813376 -3.22879492447 -3.22879492447 Force two-norm initial, final = 0.0175454 1.48015e-08 Force max component initial, final = 0.0164589 8.64548e-09 Final line search alpha, max atom move = 1 8.64548e-09 Iterations, force evaluations = 688 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.02 | 7.02 | 7.02 | 0.0 | 91.47 Neigh | 0.019356 | 0.019356 | 0.019356 | 0.0 | 0.25 Comm | 0.15055 | 0.15055 | 0.15055 | 0.0 | 1.96 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0016236 | 0.0016236 | 0.0016236 | 0.0 | 0.02 Other | | 0.4825 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 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 : 1210035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210035 -3.2269299 -3.2269299 5.5987746 -2.5429645 2.3490284 16.99026 -3.2269299 0 1210100 -3.2270494 -3.2270494 0.49670337 0.49062934 1.1318173 -0.13233656 -3.2270494 0 1210200 -3.2270511 -3.2270511 0.004419656 -0.0023970476 -0.0033619693 0.019017985 -3.2270511 0 1210300 -3.2270511 -3.2270511 0.014101851 -0.0044461329 0.014215036 0.032536649 -3.2270511 0 1210400 -3.2270511 -3.2270511 -0.00011502899 -0.00015646787 -6.8246279e-05 -0.00012037284 -3.2270511 0 1210500 -3.2270511 -3.2270511 -6.3089658e-05 -1.716677e-05 -3.9827582e-05 -0.00013227462 -3.2270511 0 1210594 -3.2270511 -3.2270511 -1.592425e-05 -4.7002729e-06 -5.4122396e-05 1.1049918e-05 -3.2270511 0 Loop time of 6.26669 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 = -3.22692994165 -3.22705113595 -3.22705113595 Force two-norm initial, final = 0.02585 8.22395e-08 Force max component initial, final = 0.0244767 7.79883e-08 Final line search alpha, max atom move = 1 7.79883e-08 Iterations, force evaluations = 559 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7102 | 5.7102 | 5.7102 | 0.0 | 91.12 Neigh | 0.037226 | 0.037226 | 0.037226 | 0.0 | 0.59 Comm | 0.129 | 0.129 | 0.129 | 0.0 | 2.06 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.034012 | 0.034012 | 0.034012 | 0.0 | 0.54 Other | | 0.356 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24981 ave 24981 max 24981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24981 Ave neighs/atom = 215.353 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210594 -3.2249199 -3.2249199 6.51217 -2.7145148 2.4601388 19.790886 -3.2249199 0 1210600 -3.2250282 -3.2250282 0.0069449185 -0.094741778 2.4594508 -2.3438743 -3.2250282 0 1210700 -3.2250806 -3.2250806 0.035161552 -0.25188868 0.11882761 0.23854573 -3.2250806 0 1210800 -3.2250808 -3.2250808 -0.024676071 -0.054203776 -0.027210088 0.0073856503 -3.2250808 0 1210900 -3.2250808 -3.2250808 -0.024390447 -0.013061619 -0.032603717 -0.027506005 -3.2250808 0 1211000 -3.2250808 -3.2250808 -0.0010000767 -0.0003466409 -0.0015720094 -0.0010815798 -3.2250808 0 1211100 -3.2250808 -3.2250808 2.191003e-05 -0.00035828304 0.0005262301 -0.00010221696 -3.2250808 0 1211200 -3.2250808 -3.2250808 9.4019653e-07 9.3353584e-07 3.7162495e-07 1.5154288e-06 -3.2250808 0 1211300 -3.2250808 -3.2250808 1.1918517e-09 1.5967385e-09 -3.7628081e-10 2.3550974e-09 -3.2250808 0 Loop time of 7.94599 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 = -3.22491985285 -3.22508078756 -3.22508078756 Force two-norm initial, final = 0.0300042 1.0211e-10 Force max component initial, final = 0.0285203 1.80415e-11 Final line search alpha, max atom move = 0.5 9.02073e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2403 | 7.2403 | 7.2403 | 0.0 | 91.12 Neigh | 0.038751 | 0.038751 | 0.038751 | 0.0 | 0.49 Comm | 0.17364 | 0.17364 | 0.17364 | 0.0 | 2.19 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.0017266 | 0.0017266 | 0.0017266 | 0.0 | 0.02 Other | | 0.4913 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1211300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211300 -3.2263387 -3.2263387 -4.0390793 -0.79310285 0.59649046 -11.920625 -3.2263387 0 1211400 -3.2264061 -3.2264061 0.10213467 0.12175758 0.11941973 0.065226686 -3.2264061 0 1211500 -3.2264062 -3.2264062 -0.0030340674 0.012754926 0.0079670408 -0.029824169 -3.2264062 0 1211600 -3.2264062 -3.2264062 -0.0063343699 -0.0033262677 -0.0095008766 -0.0061759654 -3.2264062 0 1211700 -3.2264062 -3.2264062 1.5902946e-05 -0.00027702414 -6.3875878e-05 0.00038860886 -3.2264062 0 1211800 -3.2264062 -3.2264062 -1.9503279e-06 1.3532696e-06 1.5748655e-05 -2.2952909e-05 -3.2264062 0 1211900 -3.2264062 -3.2264062 1.0127491e-06 -4.2022054e-07 -2.8147435e-06 6.2732113e-06 -3.2264062 0 1212000 -3.2264062 -3.2264062 -3.5833229e-06 3.5197622e-06 -3.2638414e-06 -1.1005889e-05 -3.2264062 0 1212014 -3.2264062 -3.2264062 -1.3539964e-09 -2.0321829e-08 3.492922e-08 -1.866938e-08 -3.2264062 0 Loop time of 7.93094 on 1 procs for 714 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 = -3.2263387428 -3.22640616379 -3.22640616379 Force two-norm initial, final = 0.0178421 6.65943e-10 Force max component initial, final = 0.0171852 1.63623e-10 Final line search alpha, max atom move = 0.5 8.18116e-11 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1645 | 7.1645 | 7.1645 | 0.0 | 90.34 Neigh | 0.0015497 | 0.0015497 | 0.0015497 | 0.0 | 0.02 Comm | 0.12431 | 0.12431 | 0.12431 | 0.0 | 1.57 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0016625 | 0.0016625 | 0.0016625 | 0.0 | 0.02 Other | | 0.6386 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212014 -3.2243604 -3.2243604 6.3231408 -2.9653791 2.792871 19.141931 -3.2243604 0 1212100 -3.2245093 -3.2245093 0.35045577 0.4579997 0.51709762 0.076269985 -3.2245093 0 1212200 -3.2245108 -3.2245108 0.0099293505 0.053851043 0.0099976483 -0.03406064 -3.2245108 0 1212300 -3.2245109 -3.2245109 -0.0075349122 -0.0090061469 -0.011271984 -0.0023266054 -3.2245109 0 1212400 -3.2245109 -3.2245109 -0.020722135 -0.015052808 -0.013659727 -0.03345387 -3.2245109 0 1212500 -3.2245109 -3.2245109 0.00031654981 0.00097826209 -0.00022567002 0.00019705735 -3.2245109 0 1212600 -3.2245109 -3.2245109 7.6770016e-05 0.00013194021 1.4132577e-05 8.4237261e-05 -3.2245109 0 1212642 -3.2245109 -3.2245109 -3.4755371e-05 -3.4582522e-05 -4.3672549e-05 -2.6011043e-05 -3.2245109 0 Loop time of 7.048 on 1 procs for 628 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22436038011 -3.22451090087 -3.22451090087 Force two-norm initial, final = 0.0291605 9.14951e-08 Force max component initial, final = 0.0275884 6.29621e-08 Final line search alpha, max atom move = 1 6.29621e-08 Iterations, force evaluations = 628 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2539 | 6.2539 | 6.2539 | 0.0 | 88.73 Neigh | 0.03713 | 0.03713 | 0.03713 | 0.0 | 0.53 Comm | 0.16353 | 0.16353 | 0.16353 | 0.0 | 2.32 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.017719 | 0.017719 | 0.017719 | 0.0 | 0.25 Other | | 0.5754 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212642 -3.2225967 -3.2225967 6.0486983 -2.6577978 2.4812894 18.322603 -3.2225967 0 1212700 -3.2227312 -3.2227312 -0.53339232 -0.76490931 -0.54408613 -0.29118152 -3.2227312 0 1212800 -3.222734 -3.222734 -0.025839615 -0.046238796 -0.032415133 0.0011350836 -3.222734 0 1212900 -3.222734 -3.222734 -0.00068433194 -0.0011744204 -0.0011488335 0.00027025811 -3.222734 0 1213000 -3.222734 -3.222734 -9.1650293e-05 -0.00019446045 -0.00011104073 3.0550297e-05 -3.222734 0 1213100 -3.222734 -3.222734 4.8121759e-05 -1.9018919e-06 2.3252269e-05 0.0001230149 -3.222734 0 1213200 -3.222734 -3.222734 3.2220143e-06 3.235012e-06 6.580203e-06 -1.4917214e-07 -3.222734 0 1213300 -3.222734 -3.222734 -7.762934e-08 -4.7853394e-08 5.9491148e-08 -2.4452577e-07 -3.222734 0 1213400 -3.222734 -3.222734 -6.1865559e-09 -9.606805e-09 -6.4344709e-09 -2.5183919e-09 -3.222734 0 Loop time of 8.5265 on 1 procs for 758 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 = -3.22259666842 -3.22273399406 -3.22273399406 Force two-norm initial, final = 0.02783 2.01857e-11 Force max component initial, final = 0.0264174 1.38575e-11 Final line search alpha, max atom move = 0.5 6.92873e-12 Iterations, force evaluations = 758 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.62 | 7.62 | 7.62 | 0.0 | 89.37 Neigh | 0.020918 | 0.020918 | 0.020918 | 0.0 | 0.25 Comm | 0.26868 | 0.26868 | 0.26868 | 0.0 | 3.15 Output | 0.020741 | 0.020741 | 0.020741 | 0.0 | 0.24 Modify | 0.0017958 | 0.0017958 | 0.0017958 | 0.0 | 0.02 Other | | 0.5944 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213400 -3.2210729 -3.2210729 5.3718841 -2.2363511 2.0838356 16.268168 -3.2210729 0 1213500 -3.2211806 -3.2211806 0.032434824 0.24532911 0.18862684 -0.33665148 -3.2211806 0 1213600 -3.2211815 -3.2211815 -0.023925042 -0.032904072 -0.091608103 0.052737049 -3.2211815 0 1213700 -3.2211815 -3.2211815 0.032628793 0.075596016 0.027203011 -0.0049126486 -3.2211815 0 1213800 -3.2211816 -3.2211816 -0.04489518 -0.060995633 -0.013999205 -0.059690701 -3.2211816 0 1213900 -3.2211816 -3.2211816 0.0029145971 -0.0048652042 0.0048993805 0.0087096151 -3.2211816 0 1214000 -3.2211816 -3.2211816 0.00079957322 0.00075682784 0.0017910228 -0.00014913099 -3.2211816 0 1214100 -3.2211816 -3.2211816 -0.00027122501 -0.00017297412 -0.00027775207 -0.00036294885 -3.2211816 0 1214106 -3.2211816 -3.2211816 2.4153257e-07 1.5432517e-06 -1.4609903e-07 -6.7255494e-07 -3.2211816 0 Loop time of 7.94409 on 1 procs for 706 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 = -3.22107289524 -3.22118156126 -3.22118156126 Force two-norm initial, final = 0.024657 1.01187e-07 Force max component initial, final = 0.023464 2.36896e-08 Final line search alpha, max atom move = 0.5 1.18448e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1807 | 7.1807 | 7.1807 | 0.0 | 90.39 Neigh | 0.021126 | 0.021126 | 0.021126 | 0.0 | 0.27 Comm | 0.16902 | 0.16902 | 0.16902 | 0.0 | 2.13 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0018399 | 0.0018399 | 0.0018399 | 0.0 | 0.02 Other | | 0.5711 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214106 -3.2198308 -3.2198308 4.455087 -1.7957811 1.6537884 13.507254 -3.2198308 0 1214200 -3.2199063 -3.2199063 0.29922988 0.65433636 0.44896433 -0.20561105 -3.2199063 0 1214300 -3.2199064 -3.2199064 0.016713878 0.013919361 0.033239596 0.0029826777 -3.2199064 0 1214400 -3.2199064 -3.2199064 0.0012209614 0.0010357175 0.00057914813 0.0020480185 -3.2199064 0 1214462 -3.2199064 -3.2199064 3.9474161e-06 8.6712726e-06 -3.6694944e-06 6.84047e-06 -3.2199064 0 Loop time of 3.99582 on 1 procs for 356 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 = -3.21983084302 -3.21990644995 -3.21990644995 Force two-norm initial, final = 0.0204431 2.58294e-07 Force max component initial, final = 0.0194885 4.80976e-08 Final line search alpha, max atom move = 0.5 2.40488e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5381 | 3.5381 | 3.5381 | 0.0 | 88.55 Neigh | 0.037275 | 0.037275 | 0.037275 | 0.0 | 0.93 Comm | 0.051526 | 0.051526 | 0.051526 | 0.0 | 1.29 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.02 Other | | 0.368 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214462 -3.2188845 -3.2188845 3.4321944 -1.3418399 1.2323372 10.406086 -3.2188845 0 1214500 -3.2189282 -3.2189282 0.11068037 0.12371508 0.39407155 -0.18574552 -3.2189282 0 1214600 -3.2189299 -3.2189299 -0.16230002 -0.16331308 -0.22921949 -0.094367492 -3.2189299 0 1214700 -3.21893 -3.21893 0.027529158 0.0074383491 0.018997007 0.056152117 -3.21893 0 1214800 -3.21893 -3.21893 0.0013195572 0.021568118 -0.016673205 -0.00093624106 -3.21893 0 1214900 -3.21893 -3.21893 0.0020385057 0.0024770204 0.00049608387 0.0031424128 -3.21893 0 1215000 -3.21893 -3.21893 4.9861575e-06 2.410741e-06 2.6524743e-05 -1.3977011e-05 -3.21893 0 1215100 -3.21893 -3.21893 2.6823624e-07 8.10227e-07 1.0073493e-07 -1.0625321e-07 -3.21893 0 1215200 -3.21893 -3.21893 7.0509725e-08 1.6914237e-08 1.8974836e-07 4.8665751e-09 -3.21893 0 1215201 -3.21893 -3.21893 -7.2851686e-10 1.890423e-08 -5.6887266e-08 3.5797486e-08 -3.21893 0 Loop time of 8.16584 on 1 procs for 739 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 = -3.21888451451 -3.21892997012 -3.21892997012 Force two-norm initial, final = 0.0157324 1.7835e-10 Force max component initial, final = 0.0150185 8.21197e-11 Final line search alpha, max atom move = 1 8.21197e-11 Iterations, force evaluations = 739 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3839 | 7.3839 | 7.3839 | 0.0 | 90.42 Neigh | 0.0031459 | 0.0031459 | 0.0031459 | 0.0 | 0.04 Comm | 0.20119 | 0.20119 | 0.20119 | 0.0 | 2.46 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.0016396 | 0.0016396 | 0.0016396 | 0.0 | 0.02 Other | | 0.5757 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215201 -3.2182352 -3.2182352 2.3735844 -0.8913505 0.83310897 7.1789947 -3.2182352 0 1215300 -3.2182572 -3.2182572 -0.018319961 0.022510814 -0.026807497 -0.050663201 -3.2182572 0 1215400 -3.2182572 -3.2182572 -0.012234801 -0.047868474 -0.0088784251 0.020042496 -3.2182572 0 1215500 -3.2182572 -3.2182572 0.00029573773 0.00042885517 0.00033522396 0.00012313406 -3.2182572 0 1215600 -3.2182572 -3.2182572 -1.0464949e-05 -1.5937973e-05 -1.5797562e-05 3.4068688e-07 -3.2182572 0 1215700 -3.2182572 -3.2182572 -5.9852754e-06 -8.4370313e-06 -1.5705713e-05 6.1869181e-06 -3.2182572 0 1215800 -3.2182572 -3.2182572 -7.1229391e-08 8.0027793e-08 -2.6898693e-07 -2.4729034e-08 -3.2182572 0 1215814 -3.2182572 -3.2182572 -1.5519232e-08 -6.064855e-10 -5.6970163e-08 1.1018952e-08 -3.2182572 0 Loop time of 6.94408 on 1 procs for 613 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21823522111 -3.21825718408 -3.21825718408 Force two-norm initial, final = 0.0108435 1.4621e-10 Force max component initial, final = 0.0103634 8.22535e-11 Final line search alpha, max atom move = 1 8.22535e-11 Iterations, force evaluations = 613 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2221 | 6.2221 | 6.2221 | 0.0 | 89.60 Neigh | 0.003134 | 0.003134 | 0.003134 | 0.0 | 0.05 Comm | 0.25374 | 0.25374 | 0.25374 | 0.0 | 3.65 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.017792 | 0.017792 | 0.017792 | 0.0 | 0.26 Other | | 0.4471 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215814 -3.21788 -3.21788 1.3019179 -0.48164417 0.45076015 3.9366378 -3.21788 0 1215900 -3.2178867 -3.2178867 0.012054656 -0.0049458441 0.025576186 0.015533628 -3.2178867 0 1216000 -3.2178867 -3.2178867 0.00055130427 0.0018319316 0.0002869411 -0.00046495993 -3.2178867 0 1216100 -3.2178867 -3.2178867 5.1553846e-06 1.6640261e-05 -1.4861456e-05 1.3687348e-05 -3.2178867 0 1216142 -3.2178867 -3.2178867 1.1075405e-06 3.7780906e-06 -1.0603251e-06 6.0485596e-07 -3.2178867 0 Loop time of 3.67417 on 1 procs for 328 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 = -3.21787997567 -3.21788670614 -3.21788670614 Force two-norm initial, final = 0.00594367 1.11984e-08 Force max component initial, final = 0.00568379 5.45542e-09 Final line search alpha, max atom move = 1 5.45542e-09 Iterations, force evaluations = 328 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3115 | 3.3115 | 3.3115 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11524 | 0.11524 | 0.11524 | 0.0 | 3.14 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.02 Other | | 0.2464 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216142 -3.2178162 -3.2178162 0.24064336 -0.095404912 0.085942068 0.73139293 -3.2178162 0 1216200 -3.2178165 -3.2178165 0.0094898606 0.015366454 0.0059756 0.0071275275 -3.2178165 0 1216300 -3.2178165 -3.2178165 -0.0035086133 -0.0025445673 -0.0036137722 -0.0043675002 -3.2178165 0 1216400 -3.2178165 -3.2178165 9.4026023e-06 -2.7211224e-05 3.0943308e-05 2.4475723e-05 -3.2178165 0 1216500 -3.2178165 -3.2178165 7.3850829e-08 6.9064672e-09 7.1571131e-08 1.4307489e-07 -3.2178165 0 1216530 -3.2178165 -3.2178165 2.3423457e-07 1.1098612e-07 2.0893324e-07 3.8278435e-07 -3.2178165 0 Loop time of 4.38059 on 1 procs for 388 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 = -3.21781621913 -3.21781646011 -3.21781646011 Force two-norm initial, final = 0.00110676 6.52109e-10 Force max component initial, final = 0.0010561 5.52722e-10 Final line search alpha, max atom move = 1 5.52722e-10 Iterations, force evaluations = 388 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0617 | 4.0617 | 4.0617 | 0.0 | 92.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069941 | 0.069941 | 0.069941 | 0.0 | 1.60 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.02 Other | | 0.2478 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1216530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216530 -3.2180433 -3.2180433 -0.79148734 0.29242921 -0.27411042 -2.3927808 -3.2180433 0 1216600 -3.2180458 -3.2180458 0.0093398896 0.09190424 -0.027503206 -0.036381366 -3.2180458 0 1216700 -3.2180458 -3.2180458 -0.0051715785 -0.0017433593 -0.0028382095 -0.010933167 -3.2180458 0 1216798 -3.2180458 -3.2180458 0.00014960041 0.00020326008 0.0001732638 7.2277354e-05 -3.2180458 0 Loop time of 3.02025 on 1 procs for 268 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2180433097 -3.21804584811 -3.21804584811 Force two-norm initial, final = 0.00361077 4.00011e-07 Force max component initial, final = 0.00345512 2.93485e-07 Final line search alpha, max atom move = 1 2.93485e-07 Iterations, force evaluations = 268 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7683 | 2.7683 | 2.7683 | 0.0 | 91.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09612 | 0.09612 | 0.09612 | 0.0 | 3.18 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.02 Other | | 0.1551 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1216798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216798 -3.2185631 -3.2185631 -1.7879758 0.66591146 -0.61294428 -5.4168945 -3.2185631 0 1216800 -3.2185638 -3.2185638 -0.57863222 -0.93219655 -0.82843844 0.024738337 -3.2185638 0 1216900 -3.2185763 -3.2185763 -0.00061530891 0.00051610772 0.0040387828 -0.0064008173 -3.2185763 0 1217000 -3.2185764 -3.2185764 -0.0007588631 -0.0031825157 0.0013063766 -0.00040045021 -3.2185764 0 1217100 -3.2185764 -3.2185764 -5.8986856e-05 -0.00010474023 3.704544e-05 -0.00010926578 -3.2185764 0 1217153 -3.2185764 -3.2185764 -1.4005362e-08 -1.657767e-06 2.3612968e-06 -7.455459e-07 -3.2185764 0 Loop time of 4.00357 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 = -3.21856305599 -3.21857635329 -3.21857635329 Force two-norm initial, final = 0.0081761 3.36986e-08 Force max component initial, final = 0.00782142 7.69705e-09 Final line search alpha, max atom move = 0.5 3.84853e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6289 | 3.6289 | 3.6289 | 0.0 | 90.64 Neigh | 0.0015757 | 0.0015757 | 0.0015757 | 0.0 | 0.04 Comm | 0.13451 | 0.13451 | 0.13451 | 0.0 | 3.36 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.02 Other | | 0.2376 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217153 -3.2193784 -3.2193784 -2.7645529 1.0192804 -0.95959317 -8.353346 -3.2193784 0 1217200 -3.2194082 -3.2194082 -0.17293171 -0.31639975 -0.77565401 0.57325864 -3.2194082 0 1217300 -3.2194103 -3.2194103 0.13197228 -0.056684935 0.47658737 -0.023985596 -3.2194103 0 1217400 -3.2194104 -3.2194104 0.057407527 0.087795287 0.012728456 0.071698838 -3.2194104 0 1217500 -3.2194104 -3.2194104 0.033985801 0.037176299 0.040311039 0.024470066 -3.2194104 0 1217600 -3.2194104 -3.2194104 0.0019477743 -0.00088634687 0.00023962682 0.0064900431 -3.2194104 0 1217700 -3.2194104 -3.2194104 1.4672467e-05 0.00063364979 0.00042124062 -0.001010873 -3.2194104 0 1217800 -3.2194104 -3.2194104 -6.4462962e-05 -0.00015979626 -0.00014438432 0.00011079169 -3.2194104 0 1217900 -3.2194104 -3.2194104 4.1020223e-05 1.6151044e-05 2.5948711e-05 8.0960913e-05 -3.2194104 0 1218000 -3.2194104 -3.2194104 3.2529803e-07 1.3865095e-07 1.3774095e-07 6.9950219e-07 -3.2194104 0 1218100 -3.2194104 -3.2194104 2.3632497e-07 6.5085864e-08 6.0254462e-08 5.8363459e-07 -3.2194104 0 1218200 -3.2194104 -3.2194104 3.4281224e-09 -4.2317465e-09 -1.3497913e-08 2.8014027e-08 -3.2194104 0 1218209 -3.2194104 -3.2194104 -5.649561e-10 -6.5083932e-09 7.6169992e-09 -2.8034743e-09 -3.2194104 0 Loop time of 11.9876 on 1 procs for 1056 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 = -3.21937838765 -3.21941041763 -3.21941041763 Force two-norm initial, final = 0.0126087 1.63326e-11 Force max component initial, final = 0.0120598 1.09947e-11 Final line search alpha, max atom move = 0.5 5.49733e-12 Iterations, force evaluations = 1056 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 90.57 Neigh | 0.001601 | 0.001601 | 0.001601 | 0.0 | 0.01 Comm | 0.22115 | 0.22115 | 0.22115 | 0.0 | 1.84 Output | 0.016685 | 0.016685 | 0.016685 | 0.0 | 0.14 Modify | 0.0028012 | 0.0028012 | 0.0028012 | 0.0 | 0.02 Other | | 0.8879 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218209 -3.2204898 -3.2204898 -3.6631712 1.382049 -1.3016545 -11.069908 -3.2204898 0 1218300 -3.220546 -3.220546 -0.1046411 -0.52866392 0.014288849 0.20045177 -3.220546 0 1218400 -3.220547 -3.220547 0.079742158 0.14068057 0.0089874804 0.089558427 -3.220547 0 1218500 -3.220547 -3.220547 0.035268813 0.067512455 -0.0019387595 0.040232745 -3.220547 0 1218600 -3.2205471 -3.2205471 0.00077566109 0.0058015221 0.0080224405 -0.011496979 -3.2205471 0 1218700 -3.2205471 -3.2205471 -0.0010671943 -3.0257139e-06 0.00016316815 -0.0033617255 -3.2205471 0 1218800 -3.2205471 -3.2205471 5.1585114e-05 8.0215124e-05 6.2615071e-05 1.1925148e-05 -3.2205471 0 1218810 -3.2205471 -3.2205471 3.5298827e-05 4.4908975e-06 4.0029892e-05 6.137569e-05 -3.2205471 0 Loop time of 6.8622 on 1 procs for 601 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 = -3.22048976762 -3.22054706172 -3.22054706172 Force two-norm initial, final = 0.0167235 1.21797e-07 Force max component initial, final = 0.0159785 8.85912e-08 Final line search alpha, max atom move = 1 8.85912e-08 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0878 | 6.0878 | 6.0878 | 0.0 | 88.71 Neigh | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.02 Comm | 0.23814 | 0.23814 | 0.23814 | 0.0 | 3.47 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.02 Other | | 0.533 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1218810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218810 -3.2218874 -3.2218874 -4.4726711 1.7400171 -1.6473853 -13.510645 -3.2218874 0 1218900 -3.2219719 -3.2219719 0.17690446 -0.51337057 0.67837306 0.36571089 -3.2219719 0 1219000 -3.2219739 -3.2219739 -0.1201405 -0.15434491 -0.13585797 -0.070218612 -3.2219739 0 1219100 -3.221974 -3.221974 0.0278468 0.053544843 0.00058513309 0.029410425 -3.221974 0 1219200 -3.2219741 -3.2219741 0.0097040433 -0.021470797 0.042882508 0.007700419 -3.2219741 0 1219300 -3.2219741 -3.2219741 0.00014518392 0.00015868569 -8.690356e-05 0.00036376964 -3.2219741 0 1219400 -3.2219741 -3.2219741 5.0016378e-06 1.215601e-05 3.7260633e-07 2.4762973e-06 -3.2219741 0 1219500 -3.2219741 -3.2219741 1.8880488e-07 -1.4259412e-07 5.490165e-07 1.5999226e-07 -3.2219741 0 1219515 -3.2219741 -3.2219741 3.1036365e-09 3.3095895e-09 4.3611372e-08 -3.7610051e-08 -3.2219741 0 Loop time of 8.04989 on 1 procs for 705 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 = -3.22188742657 -3.22197405575 -3.22197405575 Force two-norm initial, final = 0.020434 9.74553e-11 Force max component initial, final = 0.0194963 6.29145e-11 Final line search alpha, max atom move = 0.5 3.14573e-11 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2749 | 7.2749 | 7.2749 | 0.0 | 90.37 Neigh | 0.019456 | 0.019456 | 0.019456 | 0.0 | 0.24 Comm | 0.22579 | 0.22579 | 0.22579 | 0.0 | 2.80 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0017152 | 0.0017152 | 0.0017152 | 0.0 | 0.02 Other | | 0.5278 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219515 -3.2235407 -3.2235407 -5.1293422 2.0696284 -1.9782043 -15.479451 -3.2235407 0 1219600 -3.2236521 -3.2236521 -0.090545259 -0.70868489 0.15953948 0.27750963 -3.2236521 0 1219700 -3.2236554 -3.2236554 -0.047026252 -0.046063453 0.069079463 -0.16409477 -3.2236554 0 1219800 -3.2236557 -3.2236557 0.062368145 0.11513608 0.18010877 -0.10814042 -3.2236557 0 1219900 -3.2236558 -3.2236558 -0.006570728 -0.02558354 -0.0073118156 0.013183171 -3.2236558 0 1220000 -3.2236558 -3.2236558 0.0043025712 0.0076920943 0.0067153249 -0.0014997055 -3.2236558 0 1220100 -3.2236558 -3.2236558 -0.010035419 -0.0098039015 -0.021681455 0.0013790989 -3.2236558 0 1220200 -3.2236558 -3.2236558 0.00015116629 0.00023365183 0.00029681869 -7.6971637e-05 -3.2236558 0 1220261 -3.2236558 -3.2236558 -6.8362063e-05 -4.5743531e-05 -5.2251507e-05 -0.00010709115 -3.2236558 0 Loop time of 8.49992 on 1 procs for 746 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 = -3.22354065484 -3.22365582031 -3.22365582031 Force two-norm initial, final = 0.0234463 1.86195e-07 Force max component initial, final = 0.0223301 1.54491e-07 Final line search alpha, max atom move = 1 1.54491e-07 Iterations, force evaluations = 746 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6315 | 7.6315 | 7.6315 | 0.0 | 89.78 Neigh | 0.019714 | 0.019714 | 0.019714 | 0.0 | 0.23 Comm | 0.14243 | 0.14243 | 0.14243 | 0.0 | 1.68 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.01845 | 0.01845 | 0.01845 | 0.0 | 0.22 Other | | 0.6876 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220261 -3.2253795 -3.2253795 -5.5105611 2.3817545 -2.264612 -16.648826 -3.2253795 0 1220300 -3.2255004 -3.2255004 0.085840752 -0.68560615 0.53924538 0.40388303 -3.2255004 0 1220400 -3.2255137 -3.2255137 -0.019719774 -0.53681189 -0.32777521 0.80542777 -3.2255137 0 1220500 -3.2255141 -3.2255141 -0.00081441943 -0.035630418 0.0078365552 0.025350605 -3.2255141 0 1220600 -3.2255142 -3.2255142 0.031707659 0.035239788 0.052738301 0.0071448879 -3.2255142 0 1220700 -3.2255142 -3.2255142 -0.0060711048 -0.0090719239 -0.002264321 -0.0068770695 -3.2255142 0 1220800 -3.2255142 -3.2255142 0.0001197743 0.0014711778 -0.0024912804 0.0013794256 -3.2255142 0 1220900 -3.2255142 -3.2255142 0.0010736778 0.0016517399 0.0017741761 -0.00020488272 -3.2255142 0 1220972 -3.2255142 -3.2255142 1.7341651e-06 1.4871165e-05 2.980904e-05 -3.947771e-05 -3.2255142 0 Loop time of 8.12833 on 1 procs for 711 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 = -3.22537954334 -3.22551416372 -3.22551416372 Force two-norm initial, final = 0.0252795 1.01615e-07 Force max component initial, final = 0.0240084 5.69313e-08 Final line search alpha, max atom move = 0.5 2.84657e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3722 | 7.3722 | 7.3722 | 0.0 | 90.70 Neigh | 0.022652 | 0.022652 | 0.022652 | 0.0 | 0.28 Comm | 0.20571 | 0.20571 | 0.20571 | 0.0 | 2.53 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0018911 | 0.0018911 | 0.0018911 | 0.0 | 0.02 Other | | 0.5256 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 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 : 1220972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220972 -3.2272706 -3.2272706 -5.4884138 2.5919133 -2.4728982 -16.584256 -3.2272706 0 1221000 -3.2273859 -3.2273859 0.33677078 0.51416374 1.0759017 -0.57975311 -3.2273859 0 1221100 -3.2273991 -3.2273991 0.22565574 0.63005965 0.059953343 -0.013045773 -3.2273991 0 1221200 -3.2274032 -3.2274032 -0.29839236 -0.27082117 -0.3449873 -0.27936863 -3.2274032 0 1221300 -3.2274044 -3.2274044 -0.05450363 0.088807574 0.00074042921 -0.25305889 -3.2274044 0 1221400 -3.2274049 -3.2274049 0.019924146 0.034945996 0.014870068 0.0099563731 -3.2274049 0 1221500 -3.2274049 -3.2274049 -0.0017355779 -0.00081304347 -0.0032586894 -0.0011350008 -3.2274049 0 1221600 -3.2274049 -3.2274049 0.00010043653 0.00022929833 2.0230573e-06 6.9988196e-05 -3.2274049 0 1221679 -3.2274049 -3.2274049 -3.4621828e-08 1.3528417e-07 2.5992593e-07 -4.9907559e-07 -3.2274049 0 Loop time of 8.07786 on 1 procs for 707 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 = -3.22727062972 -3.22740493106 -3.22740493106 Force two-norm initial, final = 0.0252764 1.24718e-09 Force max component initial, final = 0.0239063 7.19464e-10 Final line search alpha, max atom move = 0.5 3.59732e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.373 | 7.373 | 7.373 | 0.0 | 91.27 Neigh | 0.037345 | 0.037345 | 0.037345 | 0.0 | 0.46 Comm | 0.15645 | 0.15645 | 0.15645 | 0.0 | 1.94 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.001843 | 0.001843 | 0.001843 | 0.0 | 0.02 Other | | 0.5089 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 1221679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221679 -3.228995 -3.228995 -4.8531877 2.6585317 -2.5246249 -14.69347 -3.228995 0 1221700 -3.2290844 -3.2290844 1.704947 3.1223187 0.53644554 1.4560768 -3.2290844 0 1221800 -3.2290973 -3.2290973 0.41821565 0.36678565 0.23834144 0.64951986 -3.2290973 0 1221900 -3.2290999 -3.2290999 -0.2211189 -0.19099592 -0.33665148 -0.13570928 -3.2290999 0 1222000 -3.2291002 -3.2291002 0.059399595 0.099948773 -0.0042679967 0.08251801 -3.2291002 0 1222100 -3.2291003 -3.2291003 0.0041657243 0.0012298093 -0.0010127098 0.012280073 -3.2291003 0 1222200 -3.2291003 -3.2291003 0.020936259 0.030250381 0.030706452 0.0018519429 -3.2291003 0 1222300 -3.2291003 -3.2291003 -0.00093851286 0.000943253 -0.00022890534 -0.0035298862 -3.2291003 0 1222374 -3.2291003 -3.2291003 -0.00017180284 -0.00030183192 -0.00038232194 0.00016874535 -3.2291003 0 Loop time of 7.88449 on 1 procs for 695 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 = -3.22899501137 -3.22910031406 -3.22910031406 Force two-norm initial, final = 0.0225577 1.08386e-06 Force max component initial, final = 0.0211731 5.50804e-07 Final line search alpha, max atom move = 1 5.50804e-07 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0992 | 7.0992 | 7.0992 | 0.0 | 90.04 Neigh | 0.021044 | 0.021044 | 0.021044 | 0.0 | 0.27 Comm | 0.10258 | 0.10258 | 0.10258 | 0.0 | 1.30 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0017142 | 0.0017142 | 0.0017142 | 0.0 | 0.02 Other | | 0.6597 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 1222374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222374 -3.2302504 -3.2302504 -3.4184044 2.5113057 -2.3324042 -10.434115 -3.2302504 0 1222400 -3.2302955 -3.2302955 -0.089379438 -1.0518288 0.6282224 0.15546813 -3.2302955 0 1222500 -3.2303016 -3.2303016 0.09210331 -0.23841754 -0.044377602 0.55910508 -3.2303016 0 1222600 -3.230303 -3.230303 0.05086763 0.13766907 -0.066906129 0.081839954 -3.230303 0 1222700 -3.2303031 -3.2303031 0.013057266 -0.037286428 0.049578523 0.026879704 -3.2303031 0 1222800 -3.2303031 -3.2303031 0.010739034 0.00087769303 0.015350564 0.015988843 -3.2303031 0 1222900 -3.2303031 -3.2303031 -0.0020654857 0.031105615 -0.024504666 -0.012797406 -3.2303031 0 1223000 -3.2303031 -3.2303031 -0.00087139459 -0.002632636 0.00048349802 -0.00046504579 -3.2303031 0 1223100 -3.2303031 -3.2303031 2.8302256e-05 -0.00010012744 -0.00013131758 0.00031635178 -3.2303031 0 1223200 -3.2303031 -3.2303031 -0.00034459677 -0.000272232 -0.00027250619 -0.00048905211 -3.2303031 0 1223300 -3.2303031 -3.2303031 0.00011718463 0.00018676539 0.00021181316 -4.7024662e-05 -3.2303031 0 1223400 -3.2303031 -3.2303031 1.3031672e-05 -4.8284102e-06 -8.7174035e-06 5.2640829e-05 -3.2303031 0 1223428 -3.2303031 -3.2303031 5.2809231e-07 -5.2681415e-08 9.3216467e-07 7.0479367e-07 -3.2303031 0 Loop time of 11.9796 on 1 procs for 1054 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 = -3.23025044016 -3.23030312256 -3.23030312256 Force two-norm initial, final = 0.0163433 1.33724e-08 Force max component initial, final = 0.0150308 2.7717e-09 Final line search alpha, max atom move = 0.5 1.38585e-09 Iterations, force evaluations = 1054 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.822 | 10.822 | 10.822 | 0.0 | 90.34 Neigh | 0.0047362 | 0.0047362 | 0.0047362 | 0.0 | 0.04 Comm | 0.30472 | 0.30472 | 0.30472 | 0.0 | 2.54 Output | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.00 Modify | 0.0026047 | 0.0026047 | 0.0026047 | 0.0 | 0.02 Other | | 0.8452 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25004 ave 25004 max 25004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25004 Ave neighs/atom = 215.552 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223428 -3.2307162 -3.2307162 -1.1622906 2.082554 -1.8472798 -3.722146 -3.2307162 0 1223500 -3.2307229 -3.2307229 -0.061445568 -0.061993972 -0.10537623 -0.016966499 -3.2307229 0 1223600 -3.230723 -3.230723 0.002167673 0.00066813774 -0.0048013019 0.010636183 -3.230723 0 1223700 -3.230723 -3.230723 0.0067137676 0.006919325 0.0077143363 0.0055076417 -3.230723 0 1223800 -3.230723 -3.230723 0.00041397521 0.0015661686 0.0020828021 -0.0024070451 -3.230723 0 1223900 -3.230723 -3.230723 0.00031241678 -0.00045528836 -0.00035443089 0.0017469696 -3.230723 0 1224000 -3.230723 -3.230723 -0.00029167531 -0.00055843568 0.00043588329 -0.00075247354 -3.230723 0 1224100 -3.230723 -3.230723 -1.1447248e-05 3.1401238e-05 -0.00019247426 0.00012673127 -3.230723 0 1224134 -3.230723 -3.230723 -5.724593e-08 2.4973548e-07 -6.4926876e-07 2.2779548e-07 -3.230723 0 Loop time of 7.95567 on 1 procs for 706 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 = -3.2307162304 -3.23072300638 -3.23072300638 Force two-norm initial, final = 0.00685489 7.95077e-08 Force max component initial, final = 0.00536083 2.05145e-08 Final line search alpha, max atom move = 0.5 1.02572e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0201 | 7.0201 | 7.0201 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26617 | 0.26617 | 0.26617 | 0.0 | 3.35 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0017247 | 0.0017247 | 0.0017247 | 0.0 | 0.02 Other | | 0.6674 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224134 -3.2301944 -3.2301944 1.6414669 1.3638272 -1.1069218 4.6674954 -3.2301944 0 1224200 -3.230204 -3.230204 -0.49441986 -0.84551955 -0.20470056 -0.43303947 -3.230204 0 1224300 -3.2302042 -3.2302042 0.0037584267 -0.0060961416 0.028609861 -0.011238439 -3.2302042 0 1224400 -3.2302042 -3.2302042 0.00010656023 -0.0021764675 0.00031087906 0.0021852691 -3.2302042 0 1224500 -3.2302042 -3.2302042 0.00015094981 0.00098201002 -7.0444803e-05 -0.00045871577 -3.2302042 0 1224600 -3.2302042 -3.2302042 1.4906181e-05 -1.9711532e-05 -2.6917636e-05 9.1347711e-05 -3.2302042 0 1224700 -3.2302042 -3.2302042 7.4098655e-08 1.2135795e-07 5.1024872e-08 4.9913147e-08 -3.2302042 0 1224800 -3.2302042 -3.2302042 -6.2222346e-10 -7.5470202e-09 3.9038827e-09 1.7764671e-09 -3.2302042 0 1224900 -3.2302042 -3.2302042 2.0651406e-09 2.4470776e-09 1.5091116e-09 2.2392328e-09 -3.2302042 0 1224925 -3.2302042 -3.2302042 -8.3114937e-10 1.5167435e-09 -1.5451584e-09 -2.4650333e-09 -3.2302042 0 Loop time of 8.97956 on 1 procs for 791 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 = -3.23019443701 -3.23020418157 -3.23020418157 Force two-norm initial, final = 0.00741498 4.8696e-12 Force max component initial, final = 0.00672192 3.54996e-12 Final line search alpha, max atom move = 1 3.54996e-12 Iterations, force evaluations = 791 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0801 | 8.0801 | 8.0801 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19533 | 0.19533 | 0.19533 | 0.0 | 2.18 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0018694 | 0.0018694 | 0.0018694 | 0.0 | 0.02 Other | | 0.7019 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224925 -3.2287423 -3.2287423 4.4043785 0.4659731 -0.28420253 13.031365 -3.2287423 0 1225000 -3.2288132 -3.2288132 -0.36628127 -0.54878425 0.19582625 -0.74588582 -3.2288132 0 1225100 -3.2288153 -3.2288153 0.13960137 -0.012857177 0.26075151 0.17090978 -3.2288153 0 1225200 -3.2288154 -3.2288154 0.027351201 0.025104069 0.0061315297 0.050818004 -3.2288154 0 1225300 -3.2288154 -3.2288154 0.0058905725 -0.0041604474 -0.011926541 0.033758706 -3.2288154 0 1225400 -3.2288154 -3.2288154 0.0055767923 0.0071125366 -0.0033710612 0.012988902 -3.2288154 0 1225500 -3.2288154 -3.2288154 0.00016394049 -0.00015905005 0.00018036273 0.00047050878 -3.2288154 0 1225600 -3.2288154 -3.2288154 0.00030533644 -4.5665734e-05 0.00020588508 0.00075578996 -3.2288154 0 1225631 -3.2288154 -3.2288154 -7.6369223e-07 -4.4638531e-07 -9.1979699e-07 -9.2489439e-07 -3.2288154 0 Loop time of 7.99753 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 = -3.2287423303 -3.22881541807 -3.22881541807 Force two-norm initial, final = 0.0194785 4.06969e-08 Force max component initial, final = 0.0187689 9.48642e-09 Final line search alpha, max atom move = 0.5 4.74321e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1073 | 7.1073 | 7.1073 | 0.0 | 88.87 Neigh | 0.053547 | 0.053547 | 0.053547 | 0.0 | 0.67 Comm | 0.15213 | 0.15213 | 0.15213 | 0.0 | 1.90 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.034359 | 0.034359 | 0.034359 | 0.0 | 0.43 Other | | 0.65 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24969 ave 24969 max 24969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24969 Ave neighs/atom = 215.25 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225631 -3.2266536 -3.2266536 6.5563762 -0.412071 0.43292084 19.648279 -3.2266536 0 1225700 -3.2268107 -3.2268107 1.1183838 1.4761186 0.2248674 1.6541655 -3.2268107 0 1225800 -3.2268132 -3.2268132 -0.015673668 0.00035335068 -0.075945237 0.028570882 -3.2268132 0 1225900 -3.2268135 -3.2268135 -0.074677646 -0.047333034 -0.11049722 -0.066202685 -3.2268135 0 1226000 -3.2268136 -3.2268136 0.023055359 0.12728 -0.0066787378 -0.051435188 -3.2268136 0 1226100 -3.2268136 -3.2268136 0.0081103206 0.022326759 0.00041355565 0.0015906468 -3.2268136 0 1226200 -3.2268136 -3.2268136 0.012194943 0.015486524 0.0093095352 0.011788772 -3.2268136 0 1226300 -3.2268136 -3.2268136 0.00090588709 -0.00024287842 0.00032933839 0.0026312013 -3.2268136 0 1226357 -3.2268136 -3.2268136 -1.6196235e-06 -2.1992035e-06 1.0938397e-06 -3.7535068e-06 -3.2268136 0 Loop time of 8.19867 on 1 procs for 726 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 = -3.22665362756 -3.22681357192 -3.22681357192 Force two-norm initial, final = 0.0293459 6.60788e-08 Force max component initial, final = 0.028306 1.2765e-08 Final line search alpha, max atom move = 0.5 6.38251e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4438 | 7.4438 | 7.4438 | 0.0 | 90.79 Neigh | 0.051142 | 0.051142 | 0.051142 | 0.0 | 0.62 Comm | 0.13637 | 0.13637 | 0.13637 | 0.0 | 1.66 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.018149 | 0.018149 | 0.018149 | 0.0 | 0.22 Other | | 0.549 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226357 -3.2242936 -3.2242936 7.7501826 -1.1190841 0.91303638 23.456595 -3.2242936 0 1226400 -3.2245098 -3.2245098 0.063732666 -0.029524655 0.053933697 0.16678896 -3.2245098 0 1226500 -3.2245156 -3.2245156 -0.014831336 0.32211052 -0.038167957 -0.32843657 -3.2245156 0 1226600 -3.2245158 -3.2245158 -0.026646336 -0.047809016 -0.031893229 -0.00023676216 -3.2245158 0 1226700 -3.2245158 -3.2245158 0.025499027 0.022176307 0.020144186 0.034176589 -3.2245158 0 1226800 -3.2245158 -3.2245158 0.0019715177 -0.013712224 0.010966932 0.0086598453 -3.2245158 0 1226900 -3.2245158 -3.2245158 -3.6790205e-05 -0.00014308351 0.00021420203 -0.00018148914 -3.2245158 0 1227000 -3.2245158 -3.2245158 3.3809326e-05 -9.3497261e-07 2.5321564e-06 9.9830793e-05 -3.2245158 0 1227047 -3.2245158 -3.2245158 -1.4940867e-07 4.0350025e-06 -2.528947e-06 -1.9542815e-06 -3.2245158 0 Loop time of 7.83002 on 1 procs for 690 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 = -3.22429364314 -3.22451582439 -3.22451582439 Force two-norm initial, final = 0.0350669 7.57513e-09 Force max component initial, final = 0.0338047 5.81847e-09 Final line search alpha, max atom move = 1 5.81847e-09 Iterations, force evaluations = 690 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1019 | 7.1019 | 7.1019 | 0.0 | 90.70 Neigh | 0.038874 | 0.038874 | 0.038874 | 0.0 | 0.50 Comm | 0.18326 | 0.18326 | 0.18326 | 0.0 | 2.34 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.0017467 | 0.0017467 | 0.0017467 | 0.0 | 0.02 Other | | 0.5039 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227047 -3.2219503 -3.2219503 8.0568075 -1.5479575 1.1467822 24.571598 -3.2219503 0 1227100 -3.2221863 -3.2221863 -0.40676281 0.51423732 0.10231601 -1.8368418 -3.2221863 0 1227200 -3.2221894 -3.2221894 -0.31642068 -0.33083302 -0.4066536 -0.2117754 -3.2221894 0 1227300 -3.2221902 -3.2221902 -0.0024872688 -0.12222218 -0.14646651 0.26122688 -3.2221902 0 1227400 -3.2221905 -3.2221905 0.31946126 0.2662021 0.35532301 0.33685867 -3.2221905 0 1227500 -3.2221907 -3.2221907 -0.00024909583 0.0051661039 0.0083231942 -0.014236586 -3.2221907 0 1227600 -3.2221907 -3.2221907 -0.00040035829 0.00063951076 0.00091705023 -0.0027576359 -3.2221907 0 1227700 -3.2221907 -3.2221907 7.5017084e-06 2.8679217e-05 3.7719998e-05 -4.389409e-05 -3.2221907 0 1227753 -3.2221907 -3.2221907 -1.0046948e-08 -5.9456599e-07 5.0837948e-07 5.6045665e-08 -3.2221907 0 Loop time of 7.92628 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 = -3.22195031159 -3.22219065233 -3.22219065233 Force two-norm initial, final = 0.0367579 6.62805e-09 Force max component initial, final = 0.0354275 1.4065e-09 Final line search alpha, max atom move = 0.5 7.03252e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1757 | 7.1757 | 7.1757 | 0.0 | 90.53 Neigh | 0.021053 | 0.021053 | 0.021053 | 0.0 | 0.27 Comm | 0.18612 | 0.18612 | 0.18612 | 0.0 | 2.35 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0017653 | 0.0017653 | 0.0017653 | 0.0 | 0.02 Other | | 0.5414 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 1227753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227753 -3.2197959 -3.2197959 7.7180224 -1.7145547 1.1964645 23.672158 -3.2197959 0 1227800 -3.22001 -3.22001 0.34665357 -0.13808528 0.19712108 0.98092491 -3.22001 0 1227900 -3.2200174 -3.2200174 -0.45152191 -0.39480473 -0.7360782 -0.22368281 -3.2200174 0 1228000 -3.2200178 -3.2200178 0.0085999871 0.01013637 0.036532109 -0.020868518 -3.2200178 0 1228100 -3.2200178 -3.2200178 0.019797461 0.0095113662 -0.014364408 0.064245426 -3.2200178 0 1228200 -3.2200179 -3.2200179 0.0048966705 0.017270571 -0.0010522778 -0.0015282813 -3.2200179 0 1228300 -3.2200179 -3.2200179 -0.0017799218 -0.0019081359 -0.0025712337 -0.0008603957 -3.2200179 0 1228400 -3.2200179 -3.2200179 0.00013730723 3.3315847e-05 0.00012185341 0.00025675244 -3.2200179 0 1228459 -3.2200179 -3.2200179 -1.4838101e-09 2.7695931e-08 -2.8207342e-09 -2.9326627e-08 -3.2200179 0 Loop time of 7.94155 on 1 procs for 706 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 = -3.21979591155 -3.22001785853 -3.22001785853 Force two-norm initial, final = 0.0354228 4.06293e-09 Force max component initial, final = 0.0341473 8.45962e-10 Final line search alpha, max atom move = 0.5 4.22981e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1469 | 7.1469 | 7.1469 | 0.0 | 89.99 Neigh | 0.022634 | 0.022634 | 0.022634 | 0.0 | 0.29 Comm | 0.15255 | 0.15255 | 0.15255 | 0.0 | 1.92 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.001673 | 0.001673 | 0.001673 | 0.0 | 0.02 Other | | 0.6175 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 1228459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228459 -3.2179135 -3.2179135 6.940567 -1.6979454 1.1105471 21.409099 -3.2179135 0 1228500 -3.2180888 -3.2180888 0.67162186 0.50486115 1.1573118 0.35269265 -3.2180888 0 1228600 -3.2180951 -3.2180951 0.075329688 0.11702356 0.050759662 0.058205843 -3.2180951 0 1228700 -3.2180959 -3.2180959 -0.022293396 0.08211746 -0.14822103 -0.00077662113 -3.2180959 0 1228800 -3.2180961 -3.2180961 -0.092385089 -0.032295143 -0.14098568 -0.10387444 -3.2180961 0 1228900 -3.2180961 -3.2180961 0.00053265396 0.0019338686 0.00065495694 -0.00099086367 -3.2180961 0 1229000 -3.2180961 -3.2180961 -0.00080969122 -0.00080070025 -0.0012186326 -0.0004097408 -3.2180961 0 1229100 -3.2180961 -3.2180961 -0.0007885947 -0.00076547326 -0.0012228113 -0.00037749953 -3.2180961 0 1229102 -3.2180961 -3.2180961 8.5632793e-06 6.7536475e-06 1.8607992e-05 3.2819853e-07 -3.2180961 0 Loop time of 7.06155 on 1 procs for 643 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 = -3.21791348036 -3.21809613272 -3.21809613272 Force two-norm initial, final = 0.0320453 2.67687e-07 Force max component initial, final = 0.0308979 5.34124e-08 Final line search alpha, max atom move = 0.5 2.67062e-08 Iterations, force evaluations = 643 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3654 | 6.3654 | 6.3654 | 0.0 | 90.14 Neigh | 0.053672 | 0.053672 | 0.053672 | 0.0 | 0.76 Comm | 0.1848 | 0.1848 | 0.1848 | 0.0 | 2.62 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.001575 | 0.001575 | 0.001575 | 0.0 | 0.02 Other | | 0.4558 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229102 -3.2163306 -3.2163306 5.9674083 -1.5426416 0.96826707 18.476599 -3.2163306 0 1229200 -3.2164664 -3.2164664 0.11105443 -0.08555405 0.14361437 0.27510296 -3.2164664 0 1229300 -3.2164678 -3.2164678 -0.055848577 -0.058682163 0.029519888 -0.13838346 -3.2164678 0 1229400 -3.216468 -3.216468 0.11617046 0.02848497 0.093743397 0.22628301 -3.216468 0 1229500 -3.216468 -3.216468 -0.0054263825 0.008213025 0.0037816775 -0.02827385 -3.216468 0 1229600 -3.216468 -3.216468 0.00096032044 0.0053973107 -0.0038538948 0.0013375454 -3.216468 0 1229652 -3.216468 -3.216468 3.8493643e-05 1.9715246e-05 0.00010547883 -9.7131433e-06 -3.216468 0 Loop time of 6.22722 on 1 procs for 550 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21633061551 -3.21646803997 -3.21646803997 Force two-norm initial, final = 0.0276576 1.78474e-07 Force max component initial, final = 0.0266779 1.52354e-07 Final line search alpha, max atom move = 1 1.52354e-07 Iterations, force evaluations = 550 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5434 | 5.5434 | 5.5434 | 0.0 | 89.02 Neigh | 0.037308 | 0.037308 | 0.037308 | 0.0 | 0.60 Comm | 0.1274 | 0.1274 | 0.1274 | 0.0 | 2.05 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.02 Other | | 0.5176 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229652 -3.2150497 -3.2150497 4.9045575 -1.3058538 0.79164888 15.227877 -3.2150497 0 1229700 -3.2151406 -3.2151406 0.24263978 0.16200821 0.31826009 0.24765105 -3.2151406 0 1229800 -3.2151443 -3.2151443 -0.07429919 -0.084794827 -0.057940606 -0.080162138 -3.2151443 0 1229900 -3.2151443 -3.2151443 0.010694349 0.025981673 0.019331707 -0.013230332 -3.2151443 0 1230000 -3.2151443 -3.2151443 -0.0004197819 -0.0002567373 -0.0012846788 0.00028207035 -3.2151443 0 1230022 -3.2151443 -3.2151443 7.5980028e-07 -4.4203044e-05 4.7672268e-06 4.1715218e-05 -3.2151443 0 Loop time of 4.19531 on 1 procs for 370 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 = -3.21504969755 -3.21514434847 -3.21514434847 Force two-norm initial, final = 0.0227932 1.66546e-07 Force max component initial, final = 0.0219962 6.3874e-08 Final line search alpha, max atom move = 0.5 3.1937e-08 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7335 | 3.7335 | 3.7335 | 0.0 | 88.99 Neigh | 0.03748 | 0.03748 | 0.03748 | 0.0 | 0.89 Comm | 0.11778 | 0.11778 | 0.11778 | 0.0 | 2.81 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.02 Other | | 0.3055 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230022 -3.2140608 -3.2140608 3.8232334 -1.0412617 0.61942374 11.891538 -3.2140608 0 1230100 -3.2141186 -3.2141186 0.029051911 -0.20511603 -0.19630595 0.48857772 -3.2141186 0 1230200 -3.2141195 -3.2141195 -0.047296033 -0.072132296 -0.067999835 -0.001755969 -3.2141195 0 1230300 -3.2141195 -3.2141195 -0.014681889 -0.0091223058 -0.0091314907 -0.02579187 -3.2141195 0 1230400 -3.2141195 -3.2141195 0.0040901215 0.0082412228 -0.00071456558 0.0047437074 -3.2141195 0 1230500 -3.2141195 -3.2141195 -0.0014218981 -0.015469812 0.0043029675 0.0069011502 -3.2141195 0 1230600 -3.2141195 -3.2141195 0.00068448712 -0.00100054 0.0025482741 0.00050572723 -3.2141195 0 1230700 -3.2141195 -3.2141195 9.7542902e-05 0.0011298322 -6.0590092e-05 -0.00077661343 -3.2141195 0 1230727 -3.2141195 -3.2141195 7.5779039e-06 4.0047725e-05 -6.6528626e-05 4.9214614e-05 -3.2141195 0 Loop time of 7.94101 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 = -3.21406084542 -3.21411949545 -3.21411949545 Force two-norm initial, final = 0.0177992 1.4375e-07 Force max component initial, final = 0.0171829 9.61565e-08 Final line search alpha, max atom move = 0.5 4.80783e-08 Iterations, force evaluations = 705 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1154 | 7.1154 | 7.1154 | 0.0 | 89.60 Neigh | 0.019427 | 0.019427 | 0.019427 | 0.0 | 0.24 Comm | 0.21732 | 0.21732 | 0.21732 | 0.0 | 2.74 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.0016494 | 0.0016494 | 0.0016494 | 0.0 | 0.02 Other | | 0.587 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230727 -3.2133511 -3.2133511 2.7607479 -0.74898559 0.44434303 8.5868862 -3.2133511 0 1230800 -3.2133819 -3.2133819 0.22568664 0.46993722 0.37823733 -0.17111464 -3.2133819 0 1230900 -3.2133822 -3.2133822 0.045122403 0.048203854 0.078376592 0.0087867632 -3.2133822 0 1231000 -3.2133822 -3.2133822 0.00080064445 0.00066854849 6.5113805e-05 0.0016682711 -3.2133822 0 1231082 -3.2133822 -3.2133822 -1.7230187e-06 -2.4253586e-06 -9.4465166e-07 -1.799046e-06 -3.2133822 0 Loop time of 4.01333 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 = -3.21335110451 -3.21338221797 -3.21338221797 Force two-norm initial, final = 0.0128507 1.22188e-07 Force max component initial, final = 0.0124113 3.12729e-08 Final line search alpha, max atom move = 0.5 1.56364e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.685 | 3.685 | 3.685 | 0.0 | 91.82 Neigh | 0.035766 | 0.035766 | 0.035766 | 0.0 | 0.89 Comm | 0.067748 | 0.067748 | 0.067748 | 0.0 | 1.69 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.02 Other | | 0.2239 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231082 -3.2129087 -3.2129087 1.7251654 -0.47099669 0.27636255 5.3701304 -3.2129087 0 1231100 -3.2129199 -3.2129199 0.19719761 0.65617558 -0.40822409 0.34364134 -3.2129199 0 1231200 -3.212921 -3.212921 0.13237531 0.24772446 0.052726643 0.09667484 -3.212921 0 1231300 -3.2129211 -3.2129211 0.01161521 0.027417408 0.010280322 -0.0028521008 -3.2129211 0 1231400 -3.2129211 -3.2129211 0.0033795676 0.0024738843 0.010761598 -0.0030967797 -3.2129211 0 1231500 -3.2129211 -3.2129211 -0.00027705176 0.00024813312 -0.00029792387 -0.00078136454 -3.2129211 0 1231600 -3.2129211 -3.2129211 0.00025525052 0.00033237234 0.00038137791 5.20013e-05 -3.2129211 0 1231700 -3.2129211 -3.2129211 -8.0915053e-06 -2.5605471e-05 -3.5182958e-06 4.8492509e-06 -3.2129211 0 1231786 -3.2129211 -3.2129211 -3.1863904e-09 -2.0389212e-08 5.4356602e-09 5.394381e-09 -3.2129211 0 Loop time of 7.92446 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.21290869553 -3.21292108503 -3.21292108503 Force two-norm initial, final = 0.00803563 1.04604e-10 Force max component initial, final = 0.00776348 2.94803e-11 Final line search alpha, max atom move = 0.5 1.47402e-11 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.285 | 7.285 | 7.285 | 0.0 | 91.93 Neigh | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.02 Comm | 0.18489 | 0.18489 | 0.18489 | 0.0 | 2.33 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0018115 | 0.0018115 | 0.0018115 | 0.0 | 0.02 Other | | 0.4508 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1231786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231786 -3.2127255 -3.2127255 0.71511824 -0.19568023 0.10992781 2.2311071 -3.2127255 0 1231800 -3.2127274 -3.2127274 0.54559404 0.92213413 0.18052697 0.534121 -3.2127274 0 1231900 -3.2127277 -3.2127277 -0.0038924976 0.012475827 -0.011392824 -0.012760496 -3.2127277 0 1232000 -3.2127277 -3.2127277 0.00030808777 0.00068338976 0.00026459363 -2.3720076e-05 -3.2127277 0 1232100 -3.2127277 -3.2127277 -0.00010683886 -8.8465747e-05 -0.00016327607 -6.8774779e-05 -3.2127277 0 1232140 -3.2127277 -3.2127277 4.1799733e-06 -2.6600266e-05 9.9843993e-06 2.9155787e-05 -3.2127277 0 Loop time of 3.96393 on 1 procs for 354 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 = -3.21272553895 -3.21272771755 -3.21272771755 Force two-norm initial, final = 0.00333849 7.14052e-08 Force max component initial, final = 0.00322589 4.21556e-08 Final line search alpha, max atom move = 0.5 2.10778e-08 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.543 | 3.543 | 3.543 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 2.52 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.03 Other | | 0.3196 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232140 -3.2127981 -3.2127981 -0.26126944 0.070118436 -0.03855269 -0.81537406 -3.2127981 0 1232200 -3.2127984 -3.2127984 0.058523456 0.063922923 0.084140001 0.027507443 -3.2127984 0 1232300 -3.2127984 -3.2127984 -0.02092221 -0.027728641 -0.019340393 -0.015697596 -3.2127984 0 1232400 -3.2127984 -3.2127984 0.0056482282 0.0077492145 0.0048635055 0.0043319646 -3.2127984 0 1232500 -3.2127984 -3.2127984 6.3000921e-06 -0.0003440734 0.0004327468 -6.9773119e-05 -3.2127984 0 1232600 -3.2127984 -3.2127984 0.00061702747 0.000464536 0.00030782017 0.0010787262 -3.2127984 0 1232700 -3.2127984 -3.2127984 -3.9424979e-06 2.3277486e-06 -9.554959e-07 -1.3199746e-05 -3.2127984 0 1232800 -3.2127984 -3.2127984 -5.3515335e-07 -3.5357092e-06 -6.5752554e-07 2.5877747e-06 -3.2127984 0 1232846 -3.2127984 -3.2127984 -4.0531014e-10 9.1434692e-11 -1.2217073e-09 -8.5657757e-11 -3.2127984 0 Loop time of 7.88627 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 = -3.21279812152 -3.21279841297 -3.21279841297 Force two-norm initial, final = 0.00121894 7.41052e-11 Force max component initial, final = 0.00117899 1.49554e-11 Final line search alpha, max atom move = 0.5 7.47771e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1533 | 7.1533 | 7.1533 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16012 | 0.16012 | 0.16012 | 0.0 | 2.03 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0017259 | 0.0017259 | 0.0017259 | 0.0 | 0.02 Other | | 0.5708 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232846 -3.2131283 -3.2131283 -1.2135899 0.33103191 -0.19471605 -3.7770855 -3.2131283 0 1232900 -3.2131345 -3.2131345 0.076608752 0.10651118 -0.026239579 0.14955466 -3.2131345 0 1233000 -3.2131347 -3.2131347 -0.03794307 0.003630334 -0.078136513 -0.039323032 -3.2131347 0 1233100 -3.2131347 -3.2131347 0.0048939071 0.0057099519 0.0026987351 0.0062730344 -3.2131347 0 1233200 -3.2131347 -3.2131347 0.00036455779 -0.0020924901 -0.0010152637 0.0042014272 -3.2131347 0 1233300 -3.2131347 -3.2131347 3.2791783e-05 -0.00094070196 -0.00014883028 0.0011879076 -3.2131347 0 1233400 -3.2131347 -3.2131347 0.00028135172 0.00030913464 0.0006683895 -0.00013346898 -3.2131347 0 1233500 -3.2131347 -3.2131347 -1.148987e-05 -1.4436777e-05 -8.9407784e-06 -1.1092054e-05 -3.2131347 0 1233552 -3.2131347 -3.2131347 7.2673721e-10 7.6634911e-08 -5.7307566e-08 -1.7147133e-08 -3.2131347 0 Loop time of 7.89312 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 = -3.21312828627 -3.21313472722 -3.21313472722 Force two-norm initial, final = 0.00565154 1.68948e-09 Force max component initial, final = 0.00546137 3.04216e-10 Final line search alpha, max atom move = 0.5 1.52108e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1222 | 7.1222 | 7.1222 | 0.0 | 90.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19847 | 0.19847 | 0.19847 | 0.0 | 2.51 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.034341 | 0.034341 | 0.034341 | 0.0 | 0.44 Other | | 0.5378 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233552 -3.2137221 -3.2137221 -2.1512314 0.57357028 -0.34419481 -6.6830698 -3.2137221 0 1233600 -3.2137415 -3.2137415 -0.17042793 -0.57613671 0.10922988 -0.044376956 -3.2137415 0 1233700 -3.2137426 -3.2137426 -0.045942428 -0.045250816 0.036856723 -0.12943319 -3.2137426 0 1233800 -3.2137426 -3.2137426 -0.013683956 0.016983239 -0.019695878 -0.03833923 -3.2137426 0 1233900 -3.2137426 -3.2137426 -0.0011875361 0.00077100995 -0.0040831471 -0.00025047105 -3.2137426 0 1234000 -3.2137426 -3.2137426 1.0684863e-05 -3.5055978e-05 8.2984879e-05 -1.587431e-05 -3.2137426 0 1234100 -3.2137426 -3.2137426 -1.8068536e-07 -2.040234e-06 -6.6381389e-07 2.1619918e-06 -3.2137426 0 1234124 -3.2137426 -3.2137426 -4.9011402e-07 -2.5309926e-07 -8.2653768e-07 -3.9070511e-07 -3.2137426 0 Loop time of 6.36121 on 1 procs for 572 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 = -3.21372213574 -3.21374264389 -3.21374264389 Force two-norm initial, final = 0.00999883 1.82952e-09 Force max component initial, final = 0.00966226 1.1948e-09 Final line search alpha, max atom move = 1 1.1948e-09 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5969 | 5.5969 | 5.5969 | 0.0 | 87.99 Neigh | 0.0015922 | 0.0015922 | 0.0015922 | 0.0 | 0.03 Comm | 0.17643 | 0.17643 | 0.17643 | 0.0 | 2.77 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 0.02 Other | | 0.5847 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234124 -3.2145903 -3.2145903 -3.0786746 0.78696821 -0.48961176 -9.5333804 -3.2145903 0 1234200 -3.2146323 -3.2146323 -0.48566254 -0.63153353 -0.58181226 -0.24364184 -3.2146323 0 1234300 -3.2146327 -3.2146327 0.0047028926 0.0013585939 0.011098041 0.0016520432 -3.2146327 0 1234400 -3.2146327 -3.2146327 0.00010579629 0.00073904958 0.00057330582 -0.00099496652 -3.2146327 0 1234488 -3.2146327 -3.2146327 0.0004271586 0.00048221366 0.0011629406 -0.00036367848 -3.2146327 0 Loop time of 4.08537 on 1 procs for 364 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 = -3.21459030562 -3.21463270039 -3.21463270039 Force two-norm initial, final = 0.0142606 1.98625e-06 Force max component initial, final = 0.0137808 1.68069e-06 Final line search alpha, max atom move = 1 1.68069e-06 Iterations, force evaluations = 364 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7187 | 3.7187 | 3.7187 | 0.0 | 91.03 Neigh | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.04 Comm | 0.089667 | 0.089667 | 0.089667 | 0.0 | 2.19 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.02 Other | | 0.2744 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234488 -3.215745 -3.215745 -3.9780674 1.0023668 -0.63028152 -12.306288 -3.215745 0 1234500 -3.2158025 -3.2158025 0.081257582 0.29895261 0.23427002 -0.28944988 -3.2158025 0 1234600 -3.2158166 -3.2158166 0.15763382 0.061965197 0.27171745 0.13921882 -3.2158166 0 1234700 -3.2158167 -3.2158167 0.042081529 0.031888447 0.061197271 0.033158869 -3.2158167 0 1234800 -3.2158167 -3.2158167 0.004775438 0.0066589289 0.0030101758 0.0046572093 -3.2158167 0 1234900 -3.2158167 -3.2158167 -0.0010256169 -0.0001147393 -0.00087833534 -0.0020837761 -3.2158167 0 1234940 -3.2158167 -3.2158167 -0.00012909257 -0.00023832491 4.0578134e-05 -0.00018953095 -3.2158167 0 Loop time of 5.04259 on 1 procs for 452 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 = -3.21574501852 -3.21581671608 -3.21581671608 Force two-norm initial, final = 0.0184087 4.49872e-07 Force max component initial, final = 0.0177847 3.44303e-07 Final line search alpha, max atom move = 1 3.44303e-07 Iterations, force evaluations = 452 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4459 | 4.4459 | 4.4459 | 0.0 | 88.17 Neigh | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.03 Comm | 0.11796 | 0.11796 | 0.11796 | 0.0 | 2.34 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.017343 | 0.017343 | 0.017343 | 0.0 | 0.34 Other | | 0.4596 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234940 -3.2171963 -3.2171963 -4.861813 1.1622879 -0.78474036 -14.962986 -3.2171963 0 1235000 -3.2172975 -3.2172975 -0.24428029 0.32414983 -0.66115227 -0.39583843 -3.2172975 0 1235100 -3.2173012 -3.2173012 -0.25496168 -0.078453195 -0.12103854 -0.56539329 -3.2173012 0 1235200 -3.2173025 -3.2173025 -0.071519233 0.080030461 -0.18976281 -0.10482535 -3.2173025 0 1235300 -3.2173033 -3.2173033 -0.036233545 -0.43374364 0.26707841 0.057964598 -3.2173033 0 1235400 -3.2173037 -3.2173037 0.0050256805 0.011986958 -0.01254284 0.015632923 -3.2173037 0 1235500 -3.2173037 -3.2173037 0.002014311 -0.0033173251 0.0046134909 0.0047467673 -3.2173037 0 1235600 -3.2173037 -3.2173037 0.0022402679 0.0038172415 0.00055493769 0.0023486244 -3.2173037 0 1235644 -3.2173037 -3.2173037 2.5579529e-05 -1.2302651e-05 8.4028914e-05 5.0123234e-06 -3.2173037 0 Loop time of 7.93362 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 = -3.21719630835 -3.21730374861 -3.21730374861 Force two-norm initial, final = 0.0223809 2.80921e-07 Force max component initial, final = 0.0216172 1.21356e-07 Final line search alpha, max atom move = 0.5 6.0678e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1758 | 7.1758 | 7.1758 | 0.0 | 90.45 Neigh | 0.017863 | 0.017863 | 0.017863 | 0.0 | 0.23 Comm | 0.21667 | 0.21667 | 0.21667 | 0.0 | 2.73 Output | 0.016606 | 0.016606 | 0.016606 | 0.0 | 0.21 Modify | 0.0019894 | 0.0019894 | 0.0019894 | 0.0 | 0.03 Other | | 0.5047 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235644 -3.2189455 -3.2189455 -5.6562527 1.2950977 -0.89607476 -17.367781 -3.2189455 0 1235700 -3.2190854 -3.2190854 0.73161328 2.7678976 -0.98361113 0.41055334 -3.2190854 0 1235800 -3.2190919 -3.2190919 0.032665998 0.03036724 -0.080213559 0.14784431 -3.2190919 0 1235900 -3.2190921 -3.2190921 0.066949119 0.024953173 -0.01754163 0.19343581 -3.2190921 0 1236000 -3.2190921 -3.2190921 0.0089308433 0.0077032217 0.0049070085 0.0141823 -3.2190921 0 1236100 -3.2190922 -3.2190922 -0.020897997 -0.018439686 -0.027268208 -0.016986096 -3.2190922 0 1236200 -3.2190922 -3.2190922 0.00032320795 0.00025967186 0.00050766113 0.00020229086 -3.2190922 0 1236252 -3.2190922 -3.2190922 2.3351876e-05 8.8622978e-05 0.00013255365 -0.000151121 -3.2190922 0 Loop time of 6.82414 on 1 procs for 608 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 = -3.21894548542 -3.2190921553 -3.2190921553 Force two-norm initial, final = 0.0259769 3.18259e-07 Force max component initial, final = 0.0250819 2.18245e-07 Final line search alpha, max atom move = 1 2.18245e-07 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.282 | 6.282 | 6.282 | 0.0 | 92.06 Neigh | 0.003145 | 0.003145 | 0.003145 | 0.0 | 0.05 Comm | 0.14642 | 0.14642 | 0.14642 | 0.0 | 2.15 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0015092 | 0.0015092 | 0.0015092 | 0.0 | 0.02 Other | | 0.3908 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236252 -3.2209722 -3.2209722 -6.3377388 1.342396 -0.98042701 -19.375185 -3.2209722 0 1236300 -3.2211473 -3.2211473 -1.4870305 -1.5129278 -2.2188443 -0.72931934 -3.2211473 0 1236400 -3.2211559 -3.2211559 0.014435642 0.010662521 -0.094837582 0.12748199 -3.2211559 0 1236500 -3.2211564 -3.2211564 -0.040251574 -0.017098989 -0.04044537 -0.063210361 -3.2211564 0 1236600 -3.2211564 -3.2211564 0.0062559178 0.010353839 0.011482974 -0.0030690594 -3.2211564 0 1236700 -3.2211564 -3.2211564 0.01057605 0.015262163 0.018066098 -0.0016001124 -3.2211564 0 1236800 -3.2211564 -3.2211564 -0.00049751173 0.0089988859 -0.006483883 -0.0040075381 -3.2211564 0 1236900 -3.2211564 -3.2211564 -0.0044197211 -0.0035461268 -0.0055036534 -0.0042093831 -3.2211564 0 1237000 -3.2211564 -3.2211564 5.0969121e-05 0.00014125631 8.9787933e-05 -7.8136875e-05 -3.2211564 0 1237100 -3.2211564 -3.2211564 -6.3371652e-05 -3.8007672e-05 -5.2652041e-05 -9.9455245e-05 -3.2211564 0 1237165 -3.2211564 -3.2211564 8.9367535e-06 1.3267077e-05 1.4858473e-05 -1.3152901e-06 -3.2211564 0 Loop time of 10.296 on 1 procs for 913 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 = -3.22097221646 -3.2211564442 -3.2211564442 Force two-norm initial, final = 0.0289733 2.8901e-08 Force max component initial, final = 0.0279686 2.14397e-08 Final line search alpha, max atom move = 1 2.14397e-08 Iterations, force evaluations = 913 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3182 | 9.3182 | 9.3182 | 0.0 | 90.50 Neigh | 0.019476 | 0.019476 | 0.019476 | 0.0 | 0.19 Comm | 0.19977 | 0.19977 | 0.19977 | 0.0 | 1.94 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.034769 | 0.034769 | 0.034769 | 0.0 | 0.34 Other | | 0.7234 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237165 -3.2232168 -3.2232168 -6.7669656 1.2757171 -0.99001477 -20.586599 -3.2232168 0 1237200 -3.2234142 -3.2234142 -0.13033357 -0.16518283 0.0089245639 -0.23474246 -3.2234142 0 1237300 -3.2234255 -3.2234255 -0.019561355 -0.046541854 -0.092201256 0.080059046 -3.2234255 0 1237400 -3.2234263 -3.2234263 -0.080340823 -0.080417 -0.059339561 -0.10126591 -3.2234263 0 1237500 -3.2234266 -3.2234266 0.026287236 -0.11653439 0.011177927 0.18421817 -3.2234266 0 1237600 -3.2234268 -3.2234268 0.0028652336 0.01734331 -0.001918293 -0.0068293165 -3.2234268 0 1237700 -3.2234268 -3.2234268 0.010411666 0.0023522899 0.015941478 0.01294123 -3.2234268 0 1237800 -3.2234268 -3.2234268 1.414588e-05 6.1832223e-05 -0.00010868678 8.9292191e-05 -3.2234268 0 1237871 -3.2234268 -3.2234268 -4.1822443e-08 3.5148967e-08 -3.366698e-07 1.7605351e-07 -3.2234268 0 Loop time of 7.89975 on 1 procs for 706 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22321678502 -3.22342677852 -3.22342677852 Force two-norm initial, final = 0.0307797 5.07255e-08 Force max component initial, final = 0.0297032 1.11348e-08 Final line search alpha, max atom move = 0.5 5.56741e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1078 | 7.1078 | 7.1078 | 0.0 | 89.98 Neigh | 0.058381 | 0.058381 | 0.058381 | 0.0 | 0.74 Comm | 0.15201 | 0.15201 | 0.15201 | 0.0 | 1.92 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0016305 | 0.0016305 | 0.0016305 | 0.0 | 0.02 Other | | 0.5796 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 1237871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237871 -3.2255528 -3.2255528 -6.8074731 1.0462053 -0.88120862 -20.587416 -3.2255528 0 1237900 -3.2257281 -3.2257281 -1.2082178 -3.0403109 0.73811491 -1.3224573 -3.2257281 0 1238000 -3.2257588 -3.2257588 -0.16985176 0.65109635 -0.93547516 -0.22517647 -3.2257588 0 1238100 -3.2257635 -3.2257635 0.070002669 0.22090507 -0.20279657 0.19189951 -3.2257635 0 1238200 -3.2257637 -3.2257637 -0.051284241 -0.12242557 -0.041369483 0.0099423353 -3.2257637 0 1238300 -3.2257638 -3.2257638 -0.006627187 0.037017239 0.021068743 -0.077967543 -3.2257638 0 1238400 -3.2257638 -3.2257638 0.0032246351 0.0038047357 0.0049113342 0.00095783547 -3.2257638 0 1238500 -3.2257638 -3.2257638 0.00026965579 0.00013548758 6.2639729e-05 0.00061084008 -3.2257638 0 1238600 -3.2257638 -3.2257638 -9.9465196e-05 -0.00023410365 -0.0001942547 0.00012996277 -3.2257638 0 1238700 -3.2257638 -3.2257638 1.9948312e-05 1.1347788e-05 2.1154516e-05 2.7342634e-05 -3.2257638 0 1238800 -3.2257638 -3.2257638 2.0480971e-09 3.2088946e-08 5.7147856e-08 -8.3092511e-08 -3.2257638 0 1238855 -3.2257638 -3.2257638 -3.3290367e-09 4.3500014e-08 3.3092421e-08 -8.6579545e-08 -3.2257638 0 Loop time of 10.9377 on 1 procs for 984 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 = -3.22555283794 -3.22576381901 -3.22576381901 Force two-norm initial, final = 0.0307695 1.47881e-10 Force max component initial, final = 0.0296898 1.24867e-10 Final line search alpha, max atom move = 1 1.24867e-10 Iterations, force evaluations = 984 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8983 | 9.8983 | 9.8983 | 0.0 | 90.50 Neigh | 0.020171 | 0.020171 | 0.020171 | 0.0 | 0.18 Comm | 0.20229 | 0.20229 | 0.20229 | 0.0 | 1.85 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0022221 | 0.0022221 | 0.0022221 | 0.0 | 0.02 Other | | 0.8144 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 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 : 1238855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238855 -3.2277638 -3.2277638 -6.2585422 0.60629735 -0.59215411 -18.78977 -3.2277638 0 1238900 -3.2279343 -3.2279343 0.31787509 0.22089801 0.34809845 0.3846288 -3.2279343 0 1239000 -3.227939 -3.227939 -0.011320639 -0.076886757 -0.035466048 0.078390889 -3.227939 0 1239100 -3.227939 -3.227939 -0.01043591 -0.014109018 -0.019522216 0.0023235021 -3.227939 0 1239200 -3.227939 -3.227939 -0.002977152 -0.00078204188 -0.0025923632 -0.0055570509 -3.227939 0 1239300 -3.227939 -3.227939 0.00018353942 0.00025856844 0.00013072136 0.00016132846 -3.227939 0 1239400 -3.227939 -3.227939 5.2507259e-07 9.2447681e-07 -1.8015218e-06 2.4522627e-06 -3.227939 0 1239461 -3.227939 -3.227939 1.396303e-06 1.5921318e-06 8.0192556e-07 1.7948516e-06 -3.227939 0 Loop time of 6.77885 on 1 procs for 606 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 = -3.2277638035 -3.22793901802 -3.22793901802 Force two-norm initial, final = 0.0280652 3.6707e-09 Force max component initial, final = 0.0270845 2.58739e-09 Final line search alpha, max atom move = 1 2.58739e-09 Iterations, force evaluations = 606 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.031 | 6.031 | 6.031 | 0.0 | 88.97 Neigh | 0.019448 | 0.019448 | 0.019448 | 0.0 | 0.29 Comm | 0.19095 | 0.19095 | 0.19095 | 0.0 | 2.82 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 0.02 Other | | 0.5358 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239461 -3.2295431 -3.2295431 -4.9371942 -0.068729904 -0.073969548 -14.668883 -3.2295431 0 1239500 -3.2296439 -3.2296439 -0.13258886 -0.13571951 -0.38562971 0.12358264 -3.2296439 0 1239600 -3.2296478 -3.2296478 0.19580643 0.16970858 0.1586837 0.25902702 -3.2296478 0 1239700 -3.2296482 -3.2296482 -0.0030092888 0.033761743 0.042733614 -0.085523223 -3.2296482 0 1239800 -3.2296484 -3.2296484 -0.04247674 -0.072972357 -0.043269171 -0.011188692 -3.2296484 0 1239900 -3.2296484 -3.2296484 0.0017922133 0.0034237063 -0.008440654 0.010393588 -3.2296484 0 1240000 -3.2296484 -3.2296484 -5.6146734e-07 -2.0379914e-06 -2.2930717e-06 2.646661e-06 -3.2296484 0 1240100 -3.2296484 -3.2296484 5.3960273e-08 -2.7995736e-06 -9.8207335e-07 3.9435277e-06 -3.2296484 0 1240200 -3.2296484 -3.2296484 -4.2182853e-10 -4.3467995e-10 -4.2902765e-10 -4.01778e-10 -3.2296484 0 1240202 -3.2296484 -3.2296484 3.3873055e-09 3.0528826e-09 2.6865925e-09 4.4224414e-09 -3.2296484 0 Loop time of 8.34823 on 1 procs for 741 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 = -3.22954314639 -3.22964842727 -3.22964842727 Force two-norm initial, final = 0.0219004 8.67242e-12 Force max component initial, final = 0.0211358 6.37257e-12 Final line search alpha, max atom move = 1 6.37257e-12 Iterations, force evaluations = 741 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4186 | 7.4186 | 7.4186 | 0.0 | 88.86 Neigh | 0.001559 | 0.001559 | 0.001559 | 0.0 | 0.02 Comm | 0.23895 | 0.23895 | 0.23895 | 0.0 | 2.86 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0016782 | 0.0016782 | 0.0016782 | 0.0 | 0.02 Other | | 0.6871 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 1240202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240202 -3.2305589 -3.2305589 -2.789661 -0.91007689 0.67495344 -8.1338594 -3.2305589 0 1240300 -3.23059 -3.23059 0.1853751 -0.0016836115 0.40880373 0.14900517 -3.23059 0 1240400 -3.2305904 -3.2305904 -0.023639245 -0.015281209 -0.03729981 -0.018336717 -3.2305904 0 1240500 -3.2305904 -3.2305904 0.036171674 0.030441327 0.050888921 0.027184775 -3.2305904 0 1240600 -3.2305904 -3.2305904 -0.0052153793 -0.0047843514 -0.0055726773 -0.0052891092 -3.2305904 0 1240700 -3.2305904 -3.2305904 0.00019479456 -0.00061046996 1.7936999e-05 0.0011769166 -3.2305904 0 1240800 -3.2305904 -3.2305904 1.411561e-05 7.7281609e-05 2.6898478e-05 -6.1833257e-05 -3.2305904 0 1240900 -3.2305904 -3.2305904 -2.6082296e-06 -2.6627966e-06 -2.3143889e-06 -2.8475032e-06 -3.2305904 0 1240908 -3.2305904 -3.2305904 -2.4466016e-09 2.8235555e-09 -9.9170848e-09 -2.4627559e-10 -3.2305904 0 Loop time of 7.83613 on 1 procs for 706 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 = -3.23055886115 -3.23059040988 -3.23059040988 Force two-norm initial, final = 0.0122587 8.19863e-10 Force max component initial, final = 0.0117162 1.51354e-10 Final line search alpha, max atom move = 0.5 7.5677e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0496 | 7.0496 | 7.0496 | 0.0 | 89.96 Neigh | 0.0015459 | 0.0015459 | 0.0015459 | 0.0 | 0.02 Comm | 0.21638 | 0.21638 | 0.21638 | 0.0 | 2.76 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.02 Other | | 0.5668 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25008 ave 25008 max 25008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25008 Ave neighs/atom = 215.586 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240908 -3.2305972 -3.2305972 -0.10798844 -1.8035847 1.5250304 -0.045410995 -3.2305972 0 1240979 -3.2305973 -3.2305973 -4.3924943e-05 -4.7794005e-05 -5.0173457e-05 -3.3807366e-05 -3.2305973 0 Loop time of 0.816627 on 1 procs for 71 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 = -3.23059715046 -3.23059730166 -3.23059730166 Force two-norm initial, final = 0.00340226 1.19411e-07 Force max component initial, final = 0.0025975 7.22545e-08 Final line search alpha, max atom move = 0.5 3.61273e-08 Iterations, force evaluations = 71 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67456 | 0.67456 | 0.67456 | 0.0 | 82.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052543 | 0.052543 | 0.052543 | 0.0 | 6.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Other | | 0.08935 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25026 ave 25026 max 25026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25026 Ave neighs/atom = 215.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240979 -3.2296966 -3.2296966 2.6141777 -2.5284744 2.3055791 8.0654284 -3.2296966 0 1241000 -3.229723 -3.229723 -1.0755046 -0.68002388 -0.3266452 -2.2198446 -3.229723 0 1241100 -3.2297256 -3.2297256 -0.041969602 -0.092254788 -0.12314219 0.089488168 -3.2297256 0 1241200 -3.2297256 -3.2297256 0.017677485 -0.0043745478 0.0017841025 0.055622901 -3.2297256 0 1241300 -3.2297256 -3.2297256 0.0037005285 0.0040116031 0.0035588069 0.0035311754 -3.2297256 0 1241400 -3.2297256 -3.2297256 -0.00035071486 -0.00016415708 -0.00055100072 -0.00033698679 -3.2297256 0 1241500 -3.2297256 -3.2297256 4.2356952e-06 -3.1787371e-05 2.3472568e-05 2.1021888e-05 -3.2297256 0 1241600 -3.2297256 -3.2297256 1.141131e-07 1.7133261e-07 6.4315601e-08 1.066911e-07 -3.2297256 0 1241686 -3.2297256 -3.2297256 -1.3469842e-09 -1.1181351e-09 -1.5943007e-09 -1.3285169e-09 -3.2297256 0 Loop time of 7.91124 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 = -3.22969655771 -3.22972560081 -3.22972560081 Force two-norm initial, final = 0.013014 3.77876e-12 Force max component initial, final = 0.0116157 2.29621e-12 Final line search alpha, max atom move = 0.5 1.1481e-12 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0019 | 7.0019 | 7.0019 | 0.0 | 88.51 Neigh | 0.017797 | 0.017797 | 0.017797 | 0.0 | 0.22 Comm | 0.23783 | 0.23783 | 0.23783 | 0.0 | 3.01 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.0022557 | 0.0022557 | 0.0022557 | 0.0 | 0.03 Other | | 0.6511 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241686 -3.2281314 -3.2281314 4.7249921 -2.9796414 2.7810002 14.373617 -3.2281314 0 1241700 -3.2282049 -3.2282049 -2.9236683 2.4001644 -3.03846 -8.1327091 -3.2282049 0 1241800 -3.2282191 -3.2282191 -0.012427631 -0.08162525 -0.065892107 0.11023446 -3.2282191 0 1241900 -3.2282195 -3.2282195 0.13210892 0.12079487 0.080946797 0.1945851 -3.2282195 0 1242000 -3.2282197 -3.2282197 -0.0078818701 0.0079195155 0.0080439019 -0.039609028 -3.2282197 0 1242100 -3.2282198 -3.2282198 -0.010309994 -0.018724399 0.002902324 -0.015107906 -3.2282198 0 1242200 -3.2282198 -3.2282198 -0.0032589196 -0.013474494 0.0032130881 0.00048464706 -3.2282198 0 1242300 -3.2282198 -3.2282198 0.00042913671 0.00030431391 0.0002154295 0.00076766674 -3.2282198 0 1242369 -3.2282198 -3.2282198 -7.1660789e-06 -7.8330047e-05 3.6190662e-06 5.3212744e-05 -3.2282198 0 Loop time of 7.72007 on 1 procs for 683 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 = -3.22813143208 -3.22821983396 -3.22821983396 Force two-norm initial, final = 0.022251 1.41982e-07 Force max component initial, final = 0.0207036 1.12874e-07 Final line search alpha, max atom move = 1 1.12874e-07 Iterations, force evaluations = 683 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8912 | 6.8912 | 6.8912 | 0.0 | 89.26 Neigh | 0.020922 | 0.020922 | 0.020922 | 0.0 | 0.27 Comm | 0.13539 | 0.13539 | 0.13539 | 0.0 | 1.75 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0018272 | 0.0018272 | 0.0018272 | 0.0 | 0.02 Other | | 0.6705 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242369 -3.2262517 -3.2262517 5.9455826 -3.1159028 2.9252968 18.027354 -3.2262517 0 1242400 -3.2263801 -3.2263801 -0.10490841 0.080613757 -0.2053995 -0.18993948 -3.2263801 0 1242500 -3.226387 -3.226387 -0.10511391 -0.0031871086 -0.069297516 -0.24285711 -3.226387 0 1242600 -3.2263871 -3.2263871 0.01512304 0.058072586 0.043687274 -0.056390742 -3.2263871 0 1242700 -3.2263871 -3.2263871 0.025375683 0.024858337 0.021189299 0.030079413 -3.2263871 0 1242800 -3.2263871 -3.2263871 0.0072667828 0.0077327875 0.006195698 0.0078718627 -3.2263871 0 1242900 -3.2263871 -3.2263871 -0.0063206741 -0.011107643 -0.0028776294 -0.0049767502 -3.2263871 0 1243000 -3.2263871 -3.2263871 0.0015211056 0.002309103 0.0010541285 0.0012000852 -3.2263871 0 1243073 -3.2263871 -3.2263871 -8.1739826e-06 1.1328664e-05 1.5797002e-05 -5.1647614e-05 -3.2263871 0 Loop time of 7.93891 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 = -3.22625174122 -3.22638713308 -3.22638713308 Force two-norm initial, final = 0.0276061 1.29103e-07 Force max component initial, final = 0.0259732 7.44072e-08 Final line search alpha, max atom move = 0.5 3.72036e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.122 | 7.122 | 7.122 | 0.0 | 89.71 Neigh | 0.021624 | 0.021624 | 0.021624 | 0.0 | 0.27 Comm | 0.25418 | 0.25418 | 0.25418 | 0.0 | 3.20 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 0.02 Other | | 0.5391 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243073 -3.2277039 -3.2277039 -4.1877651 -0.80531821 0.51169527 -12.269672 -3.2277039 0 1243100 -3.227771 -3.227771 -1.7662339 -0.78827842 -2.2212218 -2.2892016 -3.227771 0 1243200 -3.2277751 -3.2277751 0.16211192 0.19105039 -0.038764831 0.3340502 -3.2277751 0 1243300 -3.2277755 -3.2277755 0.06354184 0.080250033 -0.035768222 0.14614371 -3.2277755 0 1243400 -3.2277756 -3.2277756 0.02726796 -0.01113043 0.029266997 0.063667313 -3.2277756 0 1243500 -3.2277757 -3.2277757 0.028710925 0.012423752 0.058774419 0.014934603 -3.2277757 0 1243600 -3.2277757 -3.2277757 -0.0082783062 -0.016441238 0.0027802225 -0.011173903 -3.2277757 0 1243700 -3.2277757 -3.2277757 -0.00061528579 0.00073001453 -0.00087731901 -0.0016985529 -3.2277757 0 1243800 -3.2277757 -3.2277757 -0.00020496835 0.00035964613 -0.00098699646 1.2445279e-05 -3.2277757 0 1243900 -3.2277757 -3.2277757 6.1277769e-06 1.2838624e-05 2.062407e-05 -1.5079363e-05 -3.2277757 0 1244000 -3.2277757 -3.2277757 -7.5599065e-09 -2.2205745e-07 1.4962362e-08 1.8441537e-07 -3.2277757 0 1244100 -3.2277757 -3.2277757 -8.0911588e-10 7.4612643e-09 -4.2288355e-09 -5.6597765e-09 -3.2277757 0 1244130 -3.2277757 -3.2277757 -6.4813833e-11 -6.2392666e-11 -7.1914862e-11 -6.0133971e-11 -3.2277757 0 Loop time of 11.8479 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 = energy tolerance Energy initial, next-to-last, final = -3.22770389806 -3.22777568786 -3.22777568786 Force two-norm initial, final = 0.0183615 2.48894e-13 Force max component initial, final = 0.0176838 1.03616e-13 Final line search alpha, max atom move = 1 1.03616e-13 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.689 | 10.689 | 10.689 | 0.0 | 90.22 Neigh | 0.001555 | 0.001555 | 0.001555 | 0.0 | 0.01 Comm | 0.28567 | 0.28567 | 0.28567 | 0.0 | 2.41 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.0025158 | 0.0025158 | 0.0025158 | 0.0 | 0.02 Other | | 0.8691 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244130 -3.2258302 -3.2258302 5.9466338 -3.3618102 3.2966767 17.905035 -3.2258302 0 1244200 -3.2259563 -3.2259563 0.0097428784 -1.0422172 -0.25769565 1.3291415 -3.2259563 0 1244300 -3.2259621 -3.2259621 -0.17266024 -0.19602722 -0.17811829 -0.14383521 -3.2259621 0 1244400 -3.2259631 -3.2259631 -0.059009394 -0.057721548 0.062048037 -0.18135467 -3.2259631 0 1244500 -3.2259634 -3.2259634 -0.066108994 -0.069998083 -0.11927083 -0.0090580685 -3.2259634 0 1244600 -3.2259634 -3.2259634 0.00030901856 0.00018108087 0.00029606642 0.00044990838 -3.2259634 0 1244700 -3.2259634 -3.2259634 -1.1137889e-06 5.2306991e-06 1.5335927e-06 -1.0105659e-05 -3.2259634 0 1244738 -3.2259634 -3.2259634 -7.6283341e-07 -1.5458062e-07 -5.2553212e-07 -1.6083875e-06 -3.2259634 0 Loop time of 6.82748 on 1 procs for 608 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 = -3.22583017414 -3.22596338326 -3.22596338326 Force two-norm initial, final = 0.0275727 2.45894e-09 Force max component initial, final = 0.0257989 2.31735e-09 Final line search alpha, max atom move = 1 2.31735e-09 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1427 | 6.1427 | 6.1427 | 0.0 | 89.97 Neigh | 0.0046186 | 0.0046186 | 0.0046186 | 0.0 | 0.07 Comm | 0.21844 | 0.21844 | 0.21844 | 0.0 | 3.20 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 0.02 Other | | 0.46 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24959 ave 24959 max 24959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24959 Ave neighs/atom = 215.164 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244738 -3.2240872 -3.2240872 5.8610201 -2.9881362 2.9415953 17.629601 -3.2240872 0 1244800 -3.2242099 -3.2242099 -0.72482275 -1.4318887 -1.1742477 0.43166813 -3.2242099 0 1244900 -3.2242148 -3.2242148 0.49012455 0.71640355 0.51314133 0.24082877 -3.2242148 0 1245000 -3.2242154 -3.2242154 -0.061029381 -0.038205412 -0.064692965 -0.080189767 -3.2242154 0 1245100 -3.2242154 -3.2242154 0.019612903 0.026470397 0.01874026 0.013628052 -3.2242154 0 1245200 -3.2242154 -3.2242154 0.004363904 0.0059614888 0.0066001708 0.00053005242 -3.2242154 0 1245300 -3.2242154 -3.2242154 -0.0019358684 -0.0028362188 -0.0023667046 -0.0006046817 -3.2242154 0 1245400 -3.2242154 -3.2242154 0.00035325874 0.00046361814 0.00041605382 0.00018010427 -3.2242154 0 1245445 -3.2242154 -3.2242154 -2.7525978e-06 5.689968e-06 -1.0061517e-05 -3.8862448e-06 -3.2242154 0 Loop time of 7.89516 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 = -3.22408720563 -3.22421542088 -3.22421542088 Force two-norm initial, final = 0.0269907 1.46734e-07 Force max component initial, final = 0.0254108 3.69223e-08 Final line search alpha, max atom move = 0.5 1.84611e-08 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0858 | 7.0858 | 7.0858 | 0.0 | 89.75 Neigh | 0.037188 | 0.037188 | 0.037188 | 0.0 | 0.47 Comm | 0.10628 | 0.10628 | 0.10628 | 0.0 | 1.35 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.021982 | 0.021982 | 0.021982 | 0.0 | 0.28 Other | | 0.6436 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245445 -3.2225572 -3.2225572 5.3002286 -2.4978597 2.4766154 15.92193 -3.2225572 0 1245500 -3.2226597 -3.2226597 0.15512047 0.39637257 0.20433031 -0.13534147 -3.2226597 0 1245600 -3.2226619 -3.2226619 0.0085121363 0.071348941 0.017207736 -0.063020268 -3.2226619 0 1245700 -3.222662 -3.222662 0.013064988 -0.0087217031 0.10185213 -0.053935462 -3.222662 0 1245800 -3.222662 -3.222662 0.0085844924 0.0085391177 0.0085914584 0.0086229012 -3.222662 0 1245900 -3.222662 -3.222662 0.0001614114 -0.00014409894 6.4905539e-05 0.00056342759 -3.222662 0 1246000 -3.222662 -3.222662 0.00022346686 0.00067018628 0.0003389082 -0.00033869388 -3.222662 0 1246100 -3.222662 -3.222662 -1.2644046e-05 -1.075399e-05 -9.3158608e-06 -1.7862288e-05 -3.222662 0 1246149 -3.222662 -3.222662 1.2524525e-07 -4.0792635e-08 8.1674678e-08 3.3485372e-07 -3.222662 0 Loop time of 7.95245 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 = -3.2225572493 -3.22266196763 -3.22266196763 Force two-norm initial, final = 0.0242852 1.37178e-09 Force max component initial, final = 0.0229574 4.82804e-10 Final line search alpha, max atom move = 0.5 2.41402e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1824 | 7.1824 | 7.1824 | 0.0 | 90.32 Neigh | 0.023258 | 0.023258 | 0.023258 | 0.0 | 0.29 Comm | 0.23969 | 0.23969 | 0.23969 | 0.0 | 3.01 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0016379 | 0.0016379 | 0.0016379 | 0.0 | 0.02 Other | | 0.5052 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1246149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246149 -3.2212984 -3.2212984 4.4444824 -1.9929576 1.9684248 13.35798 -3.2212984 0 1246200 -3.2213688 -3.2213688 -0.49397798 -0.56726549 -0.96337122 0.048702791 -3.2213688 0 1246300 -3.2213721 -3.2213721 0.034148004 -0.015764071 -0.16334569 0.28155377 -3.2213721 0 1246400 -3.2213726 -3.2213726 0.12699234 -0.0054720038 0.09924736 0.28720166 -3.2213726 0 1246500 -3.2213727 -3.2213727 -0.0039140836 -0.0084813084 -0.0042905869 0.0010296444 -3.2213727 0 1246600 -3.2213727 -3.2213727 -0.0016673458 -0.001269371 0.0013574707 -0.0050901371 -3.2213727 0 1246700 -3.2213727 -3.2213727 -0.00012906533 -9.0306059e-05 -7.620575e-05 -0.00022068419 -3.2213727 0 1246800 -3.2213727 -3.2213727 -1.2803834e-05 -8.1088599e-06 -1.5066469e-06 -2.8795994e-05 -3.2213727 0 1246860 -3.2213727 -3.2213727 6.3510699e-10 8.1330866e-08 4.2877638e-08 -1.2230318e-07 -3.2213727 0 Loop time of 7.93566 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 = -3.22129841838 -3.22137267951 -3.22137267951 Force two-norm initial, final = 0.0203256 3.43684e-10 Force max component initial, final = 0.0192669 1.76401e-10 Final line search alpha, max atom move = 0.5 8.82005e-11 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1042 | 7.1042 | 7.1042 | 0.0 | 89.52 Neigh | 0.0047517 | 0.0047517 | 0.0047517 | 0.0 | 0.06 Comm | 0.16814 | 0.16814 | 0.16814 | 0.0 | 2.12 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.018666 | 0.018666 | 0.018666 | 0.0 | 0.24 Other | | 0.6396 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246860 -3.2203341 -3.2203341 3.4498208 -1.4768307 1.4712201 10.355073 -3.2203341 0 1246900 -3.2203765 -3.2203765 -0.030517733 -0.087242794 -0.33064906 0.32633866 -3.2203765 0 1247000 -3.2203791 -3.2203791 0.22044632 0.20599381 0.32476054 0.13058462 -3.2203791 0 1247100 -3.2203792 -3.2203792 -0.0095807807 0.017166192 0.00331854 -0.049227074 -3.2203792 0 1247200 -3.2203792 -3.2203792 -0.0077926528 -0.012753611 -0.009828989 -0.00079535864 -3.2203792 0 1247300 -3.2203792 -3.2203792 -0.0003632081 -0.00075841655 -0.000980565 0.00064935725 -3.2203792 0 1247359 -3.2203792 -3.2203792 -0.00014226377 -0.00026160783 -0.00034934904 0.00018416557 -3.2203792 0 Loop time of 5.6557 on 1 procs for 499 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22033406888 -3.22037921618 -3.22037921618 Force two-norm initial, final = 0.015729 7.06718e-07 Force max component initial, final = 0.0149399 5.04131e-07 Final line search alpha, max atom move = 1 5.04131e-07 Iterations, force evaluations = 499 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1682 | 5.1682 | 5.1682 | 0.0 | 91.38 Neigh | 0.019405 | 0.019405 | 0.019405 | 0.0 | 0.34 Comm | 0.09343 | 0.09343 | 0.09343 | 0.0 | 1.65 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.017585 | 0.017585 | 0.017585 | 0.0 | 0.31 Other | | 0.3569 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247359 -3.2196709 -3.2196709 2.3909804 -0.98054405 0.99052154 7.1629636 -3.2196709 0 1247400 -3.2196912 -3.2196912 0.10660681 0.017969377 0.085815592 0.21603548 -3.2196912 0 1247500 -3.2196927 -3.2196927 0.016496102 0.030015449 0.02634099 -0.0068681335 -3.2196927 0 1247600 -3.2196928 -3.2196928 0.0058001022 0.0067047943 0.011339978 -0.00064446533 -3.2196928 0 1247700 -3.2196928 -3.2196928 0.002365416 0.0016237344 0.0043389149 0.0011335986 -3.2196928 0 1247800 -3.2196928 -3.2196928 -0.00070567435 0.00099102971 -0.0015928255 -0.0015152273 -3.2196928 0 1247900 -3.2196928 -3.2196928 -3.1544429e-05 -5.4231095e-05 1.6597306e-05 -5.6999497e-05 -3.2196928 0 Loop time of 6.13372 on 1 procs for 541 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 = -3.21967088248 -3.21969279629 -3.21969279629 Force two-norm initial, final = 0.0108659 2.46815e-07 Force max component initial, final = 0.0103368 8.2255e-08 Final line search alpha, max atom move = 1 8.2255e-08 Iterations, force evaluations = 541 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4564 | 5.4564 | 5.4564 | 0.0 | 88.96 Neigh | 0.04009 | 0.04009 | 0.04009 | 0.0 | 0.65 Comm | 0.17312 | 0.17312 | 0.17312 | 0.0 | 2.82 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.02 Other | | 0.4625 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247900 -3.2193087 -3.2193087 1.2978169 -0.54063605 0.52731322 3.9067735 -3.2193087 0 1248000 -3.2193154 -3.2193154 -0.0020474076 -0.081824359 -0.016731063 0.092413199 -3.2193154 0 1248100 -3.2193154 -3.2193154 -0.004222416 -0.0020923678 -0.0055670268 -0.0050078535 -3.2193154 0 1248200 -3.2193154 -3.2193154 -0.0066360596 -0.013291596 -0.0088244028 0.0022078195 -3.2193154 0 1248265 -3.2193154 -3.2193154 -2.4246253e-06 -2.003129e-07 -2.8066164e-05 2.0992601e-05 -3.2193154 0 Loop time of 4.11327 on 1 procs for 365 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 = -3.21930872041 -3.2193153799 -3.2193153799 Force two-norm initial, final = 0.0059259 5.19343e-07 Force max component initial, final = 0.00563873 1.05889e-07 Final line search alpha, max atom move = 0.5 5.29443e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.704 | 3.704 | 3.704 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 2.55 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.02 Other | | 0.3033 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248265 -3.2192464 -3.2192464 0.24172807 -0.093137731 0.093577187 0.72474474 -3.2192464 0 1248300 -3.2192466 -3.2192466 -0.081169086 -0.12905345 -0.033432544 -0.081021263 -3.2192466 0 1248400 -3.2192466 -3.2192466 -0.00065645559 -0.00084274339 -0.00096434802 -0.00016227538 -3.2192466 0 1248500 -3.2192466 -3.2192466 -1.2201443e-05 9.0569133e-06 -4.470589e-05 -9.5535359e-07 -3.2192466 0 1248584 -3.2192466 -3.2192466 -1.9228778e-07 -7.1369574e-08 -2.9209643e-07 -2.1339734e-07 -3.2192466 0 Loop time of 3.55442 on 1 procs for 319 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 = -3.21924640472 -3.21924663169 -3.21924663169 Force two-norm initial, final = 0.00109636 6.36766e-10 Force max component initial, final = 0.00104613 4.21634e-10 Final line search alpha, max atom move = 1 4.21634e-10 Iterations, force evaluations = 319 637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1932 | 3.1932 | 3.1932 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11431 | 0.11431 | 0.11431 | 0.0 | 3.22 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.017002 | 0.017002 | 0.017002 | 0.0 | 0.48 Other | | 0.2298 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248584 -3.2194833 -3.2194833 -0.80887351 0.33029855 -0.32297593 -2.4339431 -3.2194833 0 1248600 -3.2194856 -3.2194856 0.0014343561 -0.044871235 0.015390827 0.033783476 -3.2194856 0 1248700 -3.2194859 -3.2194859 -0.0015024055 0.0029547527 0.012915915 -0.020377884 -3.2194859 0 1248800 -3.2194859 -3.2194859 -0.0016099443 -5.675976e-06 -0.0032118479 -0.001612309 -3.2194859 0 1248847 -3.2194859 -3.2194859 1.8543688e-05 5.9669551e-05 -3.697281e-05 3.2934323e-05 -3.2194859 0 Loop time of 2.99069 on 1 procs for 263 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 = -3.21948326403 -3.2194858984 -3.2194858984 Force two-norm initial, final = 0.00368731 1.41627e-07 Force max component initial, final = 0.00351334 8.61262e-08 Final line search alpha, max atom move = 0.5 4.30631e-08 Iterations, force evaluations = 263 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7239 | 2.7239 | 2.7239 | 0.0 | 91.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078868 | 0.078868 | 0.078868 | 0.0 | 2.64 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.00 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.02 Other | | 0.1872 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248847 -3.2200204 -3.2200204 -1.8360697 0.73149367 -0.73853026 -5.5011726 -3.2200204 0 1248900 -3.2200333 -3.2200333 -0.0633475 -0.095115906 -0.18315547 0.088228879 -3.2200333 0 1249000 -3.2200339 -3.2200339 -0.02350978 0.071991348 -0.11957213 -0.022948554 -3.2200339 0 1249100 -3.220034 -3.220034 -0.0039287461 -0.020952449 0.017575482 -0.0084092713 -3.220034 0 1249200 -3.220034 -3.220034 -0.0023982068 -0.07693072 0.01196699 0.05776911 -3.220034 0 1249300 -3.220034 -3.220034 -0.0015193321 -0.00062678085 -0.0021575775 -0.001773638 -3.220034 0 1249400 -3.220034 -3.220034 0.0017875969 0.00097108226 0.0028290737 0.0015626346 -3.220034 0 1249500 -3.220034 -3.220034 -2.8528221e-05 -1.3396119e-05 -9.2817394e-05 2.0628849e-05 -3.220034 0 1249551 -3.220034 -3.220034 -2.2541052e-07 1.1764085e-06 -1.108144e-06 -7.4449606e-07 -3.220034 0 Loop time of 7.92972 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 = -3.22002036428 -3.2200340042 -3.2200340042 Force two-norm initial, final = 0.00833235 7.87495e-09 Force max component initial, final = 0.00794035 1.77136e-09 Final line search alpha, max atom move = 0.5 8.85682e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2054 | 7.2054 | 7.2054 | 0.0 | 90.87 Neigh | 0.0015981 | 0.0015981 | 0.0015981 | 0.0 | 0.02 Comm | 0.069645 | 0.069645 | 0.069645 | 0.0 | 0.88 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.034154 | 0.034154 | 0.034154 | 0.0 | 0.43 Other | | 0.6186 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249551 -3.2208585 -3.2208585 -2.7928929 1.1458759 -1.1488695 -8.3756851 -3.2208585 0 1249600 -3.2208889 -3.2208889 -0.40393311 -0.0023005363 -1.0156504 -0.19384843 -3.2208889 0 1249700 -3.2208908 -3.2208908 -0.00082661867 -0.030535173 0.027025978 0.0010293394 -3.2208908 0 1249800 -3.2208908 -3.2208908 0.0029138134 -0.0023915995 0.0034193991 0.0077136406 -3.2208908 0 1249900 -3.2208908 -3.2208908 0.00038249246 0.00012567587 -0.00086265178 0.0018844533 -3.2208908 0 1249967 -3.2208908 -3.2208908 -2.2305398e-05 1.8981575e-05 -5.1492444e-05 -3.4405324e-05 -3.2208908 0 Loop time of 4.71871 on 1 procs for 416 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 = -3.22085848552 -3.22089081781 -3.22089081781 Force two-norm initial, final = 0.0127012 1.13251e-07 Force max component initial, final = 0.0120878 7.43006e-08 Final line search alpha, max atom move = 1 7.43006e-08 Iterations, force evaluations = 416 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3003 | 4.3003 | 4.3003 | 0.0 | 91.13 Neigh | 0.0016103 | 0.0016103 | 0.0016103 | 0.0 | 0.03 Comm | 0.12108 | 0.12108 | 0.12108 | 0.0 | 2.57 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.00 Modify | 0.050837 | 0.050837 | 0.050837 | 0.0 | 1.08 Other | | 0.2447 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249967 -3.2219932 -3.2219932 -3.6950185 1.5444276 -1.5638982 -11.065585 -3.2219932 0 1250000 -3.2220446 -3.2220446 -0.023180262 -0.61695539 -0.062564382 0.60997898 -3.2220446 0 1250100 -3.2220493 -3.2220493 0.4575589 0.47250896 0.75730684 0.14286088 -3.2220493 0 1250200 -3.2220503 -3.2220503 0.09347986 0.12593977 0.1177227 0.036777104 -3.2220503 0 1250300 -3.2220504 -3.2220504 0.039237671 0.10149779 -0.033078867 0.049294087 -3.2220504 0 1250400 -3.2220505 -3.2220505 0.0070660963 0.010526364 0.013067441 -0.0023955162 -3.2220505 0 1250500 -3.2220505 -3.2220505 -0.020220626 -0.019357819 -0.02169712 -0.019606939 -3.2220505 0 1250600 -3.2220505 -3.2220505 0.0014590142 0.00044981865 0.0010496452 0.0028775786 -3.2220505 0 1250700 -3.2220505 -3.2220505 0.00033928082 -0.00049557199 -0.0021519204 0.0036653349 -3.2220505 0 1250800 -3.2220505 -3.2220505 0.00034930863 0.00029187651 0.00029509213 0.00046095725 -3.2220505 0 1250870 -3.2220505 -3.2220505 -1.3596867e-05 -4.7868353e-06 -4.8451813e-05 1.2448048e-05 -3.2220505 0 Loop time of 10.2728 on 1 procs for 903 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 = -3.22199318781 -3.22205046416 -3.22205046416 Force two-norm initial, final = 0.0167968 7.4752e-08 Force max component initial, final = 0.0159667 6.98955e-08 Final line search alpha, max atom move = 1 6.98955e-08 Iterations, force evaluations = 903 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.353 | 9.353 | 9.353 | 0.0 | 91.05 Neigh | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 0.02 Comm | 0.21589 | 0.21589 | 0.21589 | 0.0 | 2.10 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0021462 | 0.0021462 | 0.0021462 | 0.0 | 0.02 Other | | 0.6999 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250870 -3.2234072 -3.2234072 -4.4638446 1.9663481 -1.9699554 -13.387926 -3.2234072 0 1250900 -3.2234838 -3.2234838 0.34354864 0.067714481 0.61676446 0.34616697 -3.2234838 0 1251000 -3.2234918 -3.2234918 0.27007131 -0.08542037 0.29627795 0.59935633 -3.2234918 0 1251100 -3.2234922 -3.2234922 -0.1252663 0.0038942732 -0.18781962 -0.19187357 -3.2234922 0 1251200 -3.2234923 -3.2234923 -0.00026987746 -0.0082864092 0.011238478 -0.0037617013 -3.2234923 0 1251300 -3.2234923 -3.2234923 0.017716854 0.016244346 0.012941675 0.023964541 -3.2234923 0 1251400 -3.2234923 -3.2234923 -3.3815212e-05 -1.2853693e-05 -2.2094068e-05 -6.6497874e-05 -3.2234923 0 1251470 -3.2234923 -3.2234923 1.0259217e-06 4.1849838e-06 2.746524e-06 -3.8537427e-06 -3.2234923 0 Loop time of 6.81782 on 1 procs for 600 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 = -3.223407203 -3.22349230285 -3.22349230285 Force two-norm initial, final = 0.020361 1.28807e-08 Force max component initial, final = 0.0193126 6.03477e-09 Final line search alpha, max atom move = 1 6.03477e-09 Iterations, force evaluations = 600 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1571 | 6.1571 | 6.1571 | 0.0 | 90.31 Neigh | 0.019449 | 0.019449 | 0.019449 | 0.0 | 0.29 Comm | 0.15002 | 0.15002 | 0.15002 | 0.0 | 2.20 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.02 Other | | 0.4896 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251470 -3.2250562 -3.2250562 -5.0509386 2.3544513 -2.3681404 -15.139127 -3.2250562 0 1251500 -3.225157 -3.225157 -0.41205374 -0.25663783 -0.62607774 -0.35344565 -3.225157 0 1251600 -3.2251655 -3.2251655 0.012866491 0.60118972 -0.21446482 -0.34812543 -3.2251655 0 1251700 -3.2251663 -3.2251663 -0.014459528 -0.14440693 0.028561733 0.072466609 -3.2251663 0 1251800 -3.2251663 -3.2251663 -0.029597135 -0.019709595 -0.0089880805 -0.06009373 -3.2251663 0 1251900 -3.2251663 -3.2251663 -0.020179103 -0.018883141 -0.033469193 -0.0081849759 -3.2251663 0 1252000 -3.2251663 -3.2251663 0.0007751884 0.009620563 -0.0036303609 -0.0036646368 -3.2251663 0 1252100 -3.2251663 -3.2251663 0.0048065041 0.0099433777 -0.0029147068 0.0073908413 -3.2251663 0 1252200 -3.2251663 -3.2251663 0.00077050753 -0.0025703237 0.0023677346 0.0025141117 -3.2251663 0 1252300 -3.2251663 -3.2251663 0.00032977407 0.0004915835 8.1823391e-05 0.00041591533 -3.2251663 0 1252350 -3.2251663 -3.2251663 -2.6160321e-05 1.1075848e-06 -5.7496301e-05 -2.2092246e-05 -3.2251663 0 Loop time of 9.87455 on 1 procs for 880 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 = -3.22505616644 -3.22516634411 -3.22516634411 Force two-norm initial, final = 0.023086 1.21637e-07 Force max component initial, final = 0.021832 8.2891e-08 Final line search alpha, max atom move = 0.5 4.14455e-08 Iterations, force evaluations = 880 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8214 | 8.8214 | 8.8214 | 0.0 | 89.33 Neigh | 0.023509 | 0.023509 | 0.023509 | 0.0 | 0.24 Comm | 0.18218 | 0.18218 | 0.18218 | 0.0 | 1.84 Output | 0.016666 | 0.016666 | 0.016666 | 0.0 | 0.17 Modify | 0.0020053 | 0.0020053 | 0.0020053 | 0.0 | 0.02 Other | | 0.8288 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252350 -3.226849 -3.226849 -5.3107941 2.7278588 -2.7124022 -15.947839 -3.226849 0 1252400 -3.226965 -3.226965 -0.57848812 -1.1579204 -0.27892199 -0.29862199 -3.226965 0 1252500 -3.2269722 -3.2269722 -0.071686623 -0.4111286 0.2438759 -0.047807176 -3.2269722 0 1252600 -3.2269724 -3.2269724 -0.0053711849 -0.04256651 0.080299553 -0.053846598 -3.2269724 0 1252700 -3.2269724 -3.2269724 0.018538867 0.032144907 0.053035288 -0.029563594 -3.2269724 0 1252800 -3.2269725 -3.2269725 0.0027764472 0.00032515433 0.0043880876 0.0036160995 -3.2269725 0 1252900 -3.2269725 -3.2269725 0.00062860816 0.00016196814 0.00058894052 0.0011349158 -3.2269725 0 1253000 -3.2269725 -3.2269725 1.8081884e-05 2.0400158e-05 2.4141039e-06 3.143139e-05 -3.2269725 0 1253057 -3.2269725 -3.2269725 5.7099794e-08 -8.026516e-08 2.5235738e-07 -7.9283762e-10 -3.2269725 0 Loop time of 7.99253 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 = -3.22684903034 -3.22697245633 -3.22697245633 Force two-norm initial, final = 0.0244295 1.07088e-08 Force max component initial, final = 0.0229904 2.12092e-09 Final line search alpha, max atom move = 0.5 1.06046e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3101 | 7.3101 | 7.3101 | 0.0 | 91.46 Neigh | 0.021073 | 0.021073 | 0.021073 | 0.0 | 0.26 Comm | 0.13645 | 0.13645 | 0.13645 | 0.0 | 1.71 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0018415 | 0.0018415 | 0.0018415 | 0.0 | 0.02 Other | | 0.5228 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 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 : 1253057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253057 -3.228623 -3.228623 -5.0779289 3.0204199 -2.9486381 -15.305569 -3.228623 0 1253100 -3.2287244 -3.2287244 -0.94885153 -2.3902204 -0.56403102 0.10769685 -3.2287244 0 1253200 -3.2287351 -3.2287351 -0.49653427 -0.021092973 -0.88812366 -0.58038618 -3.2287351 0 1253300 -3.2287371 -3.2287371 0.075663485 -0.097573334 0.20363253 0.12093126 -3.2287371 0 1253400 -3.2287373 -3.2287373 0.010640315 0.056924174 -0.084691675 0.059688446 -3.2287373 0 1253500 -3.2287373 -3.2287373 -0.00053778392 0.0042970442 0.0027730079 -0.0086834038 -3.2287373 0 1253600 -3.2287373 -3.2287373 0.0010040905 0.0004984064 0.0010418522 0.0014720127 -3.2287373 0 1253700 -3.2287373 -3.2287373 -8.5980584e-05 -3.3577811e-05 -0.00029472737 7.0363428e-05 -3.2287373 0 1253767 -3.2287373 -3.2287373 -2.6263117e-08 -5.4543276e-07 2.146371e-07 2.5200631e-07 -3.2287373 0 Loop time of 8.06026 on 1 procs for 710 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 = -3.22862301929 -3.22873731739 -3.22873731739 Force two-norm initial, final = 0.0236386 2.81451e-08 Force max component initial, final = 0.0220567 6.85748e-09 Final line search alpha, max atom move = 0.5 3.42874e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2117 | 7.2117 | 7.2117 | 0.0 | 89.47 Neigh | 0.020986 | 0.020986 | 0.020986 | 0.0 | 0.26 Comm | 0.20507 | 0.20507 | 0.20507 | 0.0 | 2.54 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0017457 | 0.0017457 | 0.0017457 | 0.0 | 0.02 Other | | 0.6205 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253767 -3.2301268 -3.2301268 -4.1692045 3.1411399 -3.0046755 -12.644078 -3.2301268 0 1253800 -3.2301953 -3.2301953 0.11427622 0.90593514 0.013030764 -0.57613726 -3.2301953 0 1253900 -3.2302036 -3.2302036 0.21776728 0.74106496 0.29768303 -0.38544615 -3.2302036 0 1254000 -3.2302046 -3.2302046 -0.066362229 -0.065255184 -0.013024204 -0.1208073 -3.2302046 0 1254100 -3.2302047 -3.2302047 -0.0166532 -0.025040755 0.013119053 -0.038037897 -3.2302047 0 1254200 -3.2302047 -3.2302047 -0.0024003076 0.00062010548 -0.0056638847 -0.0021571436 -3.2302047 0 1254300 -3.2302047 -3.2302047 -0.0057190617 0.002126088 0.00027177952 -0.019555053 -3.2302047 0 1254400 -3.2302047 -3.2302047 -0.0015281865 -0.002399473 -0.0013867978 -0.0007982887 -3.2302047 0 1254500 -3.2302047 -3.2302047 -0.0037259612 -0.0047707136 -0.0033337163 -0.0030734537 -3.2302047 0 1254600 -3.2302047 -3.2302047 -1.845517e-05 -2.087226e-05 -1.5380053e-05 -1.9113198e-05 -3.2302047 0 1254640 -3.2302047 -3.2302047 -3.9371109e-06 -9.2718341e-07 -5.6565245e-06 -5.2276248e-06 -3.2302047 0 Loop time of 9.87958 on 1 procs for 873 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 = -3.23012682776 -3.23020467552 -3.23020467552 Force two-norm initial, final = 0.0198888 1.12002e-08 Force max component initial, final = 0.0182154 8.14777e-09 Final line search alpha, max atom move = 1 8.14777e-09 Iterations, force evaluations = 873 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9115 | 8.9115 | 8.9115 | 0.0 | 90.20 Neigh | 0.038498 | 0.038498 | 0.038498 | 0.0 | 0.39 Comm | 0.19337 | 0.19337 | 0.19337 | 0.0 | 1.96 Output | 0.016772 | 0.016772 | 0.016772 | 0.0 | 0.17 Modify | 0.0020809 | 0.0020809 | 0.0020809 | 0.0 | 0.02 Other | | 0.7173 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 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 : 1254640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254640 -3.2310396 -3.2310396 -2.4224562 3.0133811 -2.7809392 -7.4998104 -3.2310396 0 1254700 -3.2310666 -3.2310666 0.017030524 0.10086479 -0.07080674 0.021033522 -3.2310666 0 1254800 -3.2310669 -3.2310669 -0.028905711 -0.031337438 -0.029078914 -0.026300781 -3.2310669 0 1254900 -3.2310669 -3.2310669 0.0050489367 0.0032905838 0.00025120103 0.011605025 -3.2310669 0 1254995 -3.2310669 -3.2310669 -5.9913165e-06 -7.6354127e-06 -5.3292907e-06 -5.0092461e-06 -3.2310669 0 Loop time of 4.03286 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 = -3.23103957325 -3.23106690798 -3.23106690798 Force two-norm initial, final = 0.0126628 1.46976e-07 Force max component initial, final = 0.0108017 3.61846e-08 Final line search alpha, max atom move = 0.5 1.80923e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6898 | 3.6898 | 3.6898 | 0.0 | 91.49 Neigh | 0.019436 | 0.019436 | 0.019436 | 0.0 | 0.48 Comm | 0.068835 | 0.068835 | 0.068835 | 0.0 | 1.71 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.02 Other | | 0.2538 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254995 -3.2310644 -3.2310644 0.10364035 2.5699196 -2.2331588 -0.025839752 -3.2310644 0 1255000 -3.2310647 -3.2310647 -0.04341482 -0.040155383 -0.041165854 -0.048923222 -3.2310647 0 1255081 -3.2310647 -3.2310647 -0.0008195594 -0.0009735057 -0.00097274484 -0.00051242766 -3.2310647 0 Loop time of 0.964873 on 1 procs for 86 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23106437691 -3.23106469308 -3.23106469308 Force two-norm initial, final = 0.00490303 2.32004e-06 Force max component initial, final = 0.00370084 1.40178e-06 Final line search alpha, max atom move = 1 1.40178e-06 Iterations, force evaluations = 86 171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83281 | 0.83281 | 0.83281 | 0.0 | 86.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053296 | 0.053296 | 0.053296 | 0.0 | 5.52 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Other | | 0.07852 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 1255081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255081 -3.2300819 -3.2300819 3.0052488 1.7954306 -1.4370796 8.6573955 -3.2300819 0 1255100 -3.2301115 -3.2301115 0.049428561 0.0024658267 -0.090051889 0.23587175 -3.2301115 0 1255200 -3.2301148 -3.2301148 0.063761184 0.11577502 0.068650587 0.0068579434 -3.2301148 0 1255300 -3.2301149 -3.2301149 -0.00028830087 0.0073375991 -0.0015524246 -0.0066500772 -3.2301149 0 1255400 -3.2301149 -3.2301149 -0.0041206084 -0.0010449686 -0.0031350962 -0.0081817604 -3.2301149 0 1255500 -3.2301149 -3.2301149 -1.0040156e-05 3.7870751e-05 0.00012617889 -0.00019417011 -3.2301149 0 1255600 -3.2301149 -3.2301149 -0.00017580927 -0.00013522051 -0.0002020388 -0.00019016849 -3.2301149 0 1255620 -3.2301149 -3.2301149 -2.5051216e-05 -4.0412513e-05 -0.0002363637 0.00020162257 -3.2301149 0 Loop time of 6.10805 on 1 procs for 539 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 = -3.23008194245 -3.23011488201 -3.23011488201 Force two-norm initial, final = 0.0133479 4.53701e-07 Force max component initial, final = 0.0124672 3.4045e-07 Final line search alpha, max atom move = 1 3.4045e-07 Iterations, force evaluations = 539 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3895 | 5.3895 | 5.3895 | 0.0 | 88.24 Neigh | 0.036586 | 0.036586 | 0.036586 | 0.0 | 0.60 Comm | 0.15962 | 0.15962 | 0.15962 | 0.0 | 2.61 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.02 Other | | 0.5208 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255620 -3.2282462 -3.2282462 5.6488352 0.83371649 -0.56769852 16.680488 -3.2282462 0 1255700 -3.2283618 -3.2283618 0.10686191 0.19673383 0.069560797 0.054291106 -3.2283618 0 1255800 -3.228363 -3.228363 0.16771943 0.50231042 -0.20969002 0.21053789 -3.228363 0 1255900 -3.2283635 -3.2283635 0.077911012 0.20863298 0.089835896 -0.06473584 -3.2283635 0 1256000 -3.2283638 -3.2283638 -0.091263029 -0.081874817 -0.095532667 -0.096381602 -3.2283638 0 1256100 -3.2283638 -3.2283638 0.014170228 0.017511586 0.025259008 -0.00025990973 -3.2283638 0 1256200 -3.2283638 -3.2283638 -5.5618775e-05 -0.00053100018 0.00011777759 0.00024636626 -3.2283638 0 1256290 -3.2283638 -3.2283638 -6.3238814e-05 -0.00010885484 -7.3174927e-05 -7.6866781e-06 -3.2283638 0 Loop time of 7.57051 on 1 procs for 670 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 = -3.22824615638 -3.22836380989 -3.22836380989 Force two-norm initial, final = 0.0249541 1.90444e-07 Force max component initial, final = 0.0240249 1.56844e-07 Final line search alpha, max atom move = 1 1.56844e-07 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9096 | 6.9096 | 6.9096 | 0.0 | 91.27 Neigh | 0.0046782 | 0.0046782 | 0.0046782 | 0.0 | 0.06 Comm | 0.20253 | 0.20253 | 0.20253 | 0.0 | 2.68 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 0.02 Other | | 0.4518 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256290 -3.2259023 -3.2259023 7.5067321 -0.1085505 0.15064331 22.478103 -3.2259023 0 1256300 -3.2260681 -3.2260681 1.2056499 2.0744625 0.36582455 1.1766627 -3.2260681 0 1256400 -3.2261085 -3.2261085 0.16272959 -0.053470065 0.28491646 0.25674238 -3.2261085 0 1256500 -3.2261086 -3.2261086 -0.073659461 -0.095240883 0.0063529897 -0.13209049 -3.2261086 0 1256600 -3.2261086 -3.2261086 0.0066617954 0.028787784 -0.035718963 0.026916566 -3.2261086 0 1256700 -3.2261086 -3.2261086 -0.012269867 -0.00068740457 -0.0087449906 -0.027377205 -3.2261086 0 1256800 -3.2261086 -3.2261086 0.0039488616 0.0043958511 0.0059824312 0.0014683025 -3.2261086 0 1256900 -3.2261086 -3.2261086 0.00012679544 -2.2390778e-05 -0.0012319575 0.0016347346 -3.2261086 0 1257000 -3.2261086 -3.2261086 0.00061876357 0.00042211819 0.00032544461 0.0011087279 -3.2261086 0 1257100 -3.2261086 -3.2261086 -0.0001276938 5.4842835e-05 -0.00017419521 -0.00026372904 -3.2261086 0 1257200 -3.2261086 -3.2261086 3.5292088e-06 5.3055697e-06 -6.4950608e-07 5.9315628e-06 -3.2261086 0 1257264 -3.2261086 -3.2261086 -5.6170213e-08 -1.3990901e-07 -1.531854e-07 1.2458377e-07 -3.2261086 0 Loop time of 10.9512 on 1 procs for 974 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22590233834 -3.22610863787 -3.22610863787 Force two-norm initial, final = 0.0335567 4.59274e-10 Force max component initial, final = 0.0323853 2.20785e-10 Final line search alpha, max atom move = 1 2.20785e-10 Iterations, force evaluations = 974 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9813 | 9.9813 | 9.9813 | 0.0 | 91.14 Neigh | 0.023744 | 0.023744 | 0.023744 | 0.0 | 0.22 Comm | 0.25499 | 0.25499 | 0.25499 | 0.0 | 2.33 Output | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.00 Modify | 0.034691 | 0.034691 | 0.034691 | 0.0 | 0.32 Other | | 0.656 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1257264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257264 -3.2234062 -3.2234062 8.3802363 -0.85994512 0.63139976 25.369254 -3.2234062 0 1257300 -3.2236431 -3.2236431 -1.8960485 -2.8789082 -1.5507076 -1.2585298 -3.2236431 0 1257400 -3.2236629 -3.2236629 -0.43392093 -0.34530534 -0.070749558 -0.88570789 -3.2236629 0 1257500 -3.2236631 -3.2236631 -0.094762938 -0.1173302 -0.17663149 0.0096728741 -3.2236631 0 1257600 -3.2236631 -3.2236631 0.0061235268 0.00087850189 -0.0031053594 0.020597438 -3.2236631 0 1257700 -3.2236631 -3.2236631 -4.3006041e-06 6.9173056e-06 -7.9144445e-06 -1.1904673e-05 -3.2236631 0 1257780 -3.2236631 -3.2236631 -6.4734263e-07 1.5042643e-06 -1.8706755e-06 -1.5756167e-06 -3.2236631 0 Loop time of 5.81349 on 1 procs for 516 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 = -3.22340622736 -3.22366312002 -3.22366312002 Force two-norm initial, final = 0.0378853 4.25984e-09 Force max component initial, final = 0.0365661 2.69746e-09 Final line search alpha, max atom move = 1 2.69746e-09 Iterations, force evaluations = 516 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1935 | 5.1935 | 5.1935 | 0.0 | 89.34 Neigh | 0.020165 | 0.020165 | 0.020165 | 0.0 | 0.35 Comm | 0.20164 | 0.20164 | 0.20164 | 0.0 | 3.47 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.02 Other | | 0.3967 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1257780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257780 -3.2210086 -3.2210086 8.4175108 -1.3255966 0.8753627 25.702766 -3.2210086 0 1257800 -3.2212406 -3.2212406 1.1726392 1.8680177 -0.62479575 2.2746957 -3.2212406 0 1257900 -3.2212671 -3.2212671 -0.22473419 -0.87490684 0.57344904 -0.37274477 -3.2212671 0 1258000 -3.2212693 -3.2212693 -0.033798923 -0.10573354 0.097076905 -0.092740139 -3.2212693 0 1258100 -3.2212694 -3.2212694 0.02885243 0.0020566616 0.068506815 0.015993814 -3.2212694 0 1258200 -3.2212695 -3.2212695 0.0011907338 -0.0030547144 -0.0064309018 0.013057818 -3.2212695 0 1258300 -3.2212695 -3.2212695 -0.0058537685 -0.0081476136 -0.0072138862 -0.0021998057 -3.2212695 0 1258400 -3.2212695 -3.2212695 -2.2456131e-05 -4.7339297e-06 1.0125545e-05 -7.2760007e-05 -3.2212695 0 1258500 -3.2212695 -3.2212695 -3.6869181e-07 -1.7870794e-05 9.6877172e-06 7.0770016e-06 -3.2212695 0 1258600 -3.2212695 -3.2212695 1.0545264e-06 1.7798205e-06 6.5307579e-07 7.3068282e-07 -3.2212695 0 1258700 -3.2212695 -3.2212695 -1.8063215e-08 -3.0271304e-08 -7.3322255e-09 -1.6586115e-08 -3.2212695 0 1258800 -3.2212695 -3.2212695 -4.4586868e-12 -2.0824251e-10 1.0827627e-10 8.6590172e-11 -3.2212695 0 1258839 -3.2212695 -3.2212695 7.1365689e-11 1.0459979e-10 1.56736e-10 -4.723873e-11 -3.2212695 0 Loop time of 11.9673 on 1 procs for 1059 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 = -3.22100859941 -3.22126946394 -3.22126946394 Force two-norm initial, final = 0.0384026 3.41306e-13 Force max component initial, final = 0.0370649 2.26124e-13 Final line search alpha, max atom move = 0.5 1.13062e-13 Iterations, force evaluations = 1059 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.538 | 10.538 | 10.538 | 0.0 | 88.05 Neigh | 0.021114 | 0.021114 | 0.021114 | 0.0 | 0.18 Comm | 0.36355 | 0.36355 | 0.36355 | 0.0 | 3.04 Output | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.00 Modify | 0.035828 | 0.035828 | 0.035828 | 0.0 | 0.30 Other | | 1.009 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 1258839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258839 -3.2188466 -3.2188466 7.8856657 -1.5289044 0.94127542 24.244626 -3.2188466 0 1258900 -3.2190728 -3.2190728 -0.018366615 0.34075917 0.25177493 -0.64763395 -3.2190728 0 1259000 -3.2190773 -3.2190773 0.14041243 0.15405275 0.11152298 0.15566155 -3.2190773 0 1259100 -3.219078 -3.219078 -0.17499571 -0.203461 -0.21952209 -0.10200404 -3.219078 0 1259200 -3.2190783 -3.2190783 -0.016214428 -0.01410199 -0.018044672 -0.016496622 -3.2190783 0 1259300 -3.2190784 -3.2190784 0.0069691092 0.0031989519 0.02073167 -0.0030232941 -3.2190784 0 1259400 -3.2190784 -3.2190784 8.2068466e-06 1.7190425e-05 -2.8797134e-05 3.6227249e-05 -3.2190784 0 1259404 -3.2190784 -3.2190784 -0.00017236366 -0.00022670074 -0.00035690374 6.651351e-05 -3.2190784 0 Loop time of 6.39679 on 1 procs for 565 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21884661786 -3.21907837765 -3.21907837765 Force two-norm initial, final = 0.0362354 6.20004e-07 Force max component initial, final = 0.0349802 5.1517e-07 Final line search alpha, max atom move = 1 5.1517e-07 Iterations, force evaluations = 565 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8533 | 5.8533 | 5.8533 | 0.0 | 91.50 Neigh | 0.022516 | 0.022516 | 0.022516 | 0.0 | 0.35 Comm | 0.14816 | 0.14816 | 0.14816 | 0.0 | 2.32 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0013573 | 0.0013573 | 0.0013573 | 0.0 | 0.02 Other | | 0.3712 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 1259404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259404 -3.2169798 -3.2169798 6.9993161 -1.5410638 0.89409185 21.64492 -3.2169798 0 1259500 -3.2171649 -3.2171649 0.19060177 0.16001132 0.084086521 0.32770748 -3.2171649 0 1259600 -3.2171658 -3.2171658 -0.056198564 -0.10433157 -0.071996157 0.0077320344 -3.2171658 0 1259700 -3.2171659 -3.2171659 -0.014531326 -0.0032120971 0.00382872 -0.044210602 -3.2171659 0 1259800 -3.2171659 -3.2171659 -0.0046395715 -0.0082664709 -0.0064649593 0.00081271558 -3.2171659 0 1259900 -3.2171659 -3.2171659 -0.011382267 -0.0095987758 -0.026843706 0.0022956822 -3.2171659 0 1260000 -3.2171659 -3.2171659 -9.8039262e-05 0.00011317467 -0.00030276009 -0.00010453237 -3.2171659 0 1260100 -3.2171659 -3.2171659 -6.6634098e-05 0.00013581535 -0.0002665204 -6.9197244e-05 -3.2171659 0 1260109 -3.2171659 -3.2171659 -3.0723615e-06 -2.8337473e-05 5.6378841e-05 -3.7258452e-05 -3.2171659 0 Loop time of 7.99171 on 1 procs for 705 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 = -3.21697977081 -3.21716591513 -3.21716591513 Force two-norm initial, final = 0.0323604 1.17533e-07 Force max component initial, final = 0.0312452 8.14185e-08 Final line search alpha, max atom move = 0.5 4.07093e-08 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2077 | 7.2077 | 7.2077 | 0.0 | 90.19 Neigh | 0.040399 | 0.040399 | 0.040399 | 0.0 | 0.51 Comm | 0.20493 | 0.20493 | 0.20493 | 0.0 | 2.56 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0017524 | 0.0017524 | 0.0017524 | 0.0 | 0.02 Other | | 0.5366 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 1260109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260109 -3.2154217 -3.2154217 5.9636872 -1.4159813 0.78807355 18.518969 -3.2154217 0 1260200 -3.2155577 -3.2155577 0.4410761 0.45661052 0.31090927 0.5557085 -3.2155577 0 1260300 -3.2155592 -3.2155592 0.0493964 -0.20636348 0.0011931179 0.35335956 -3.2155592 0 1260400 -3.2155595 -3.2155595 -0.12938268 -0.14045296 -0.22347795 -0.024217136 -3.2155595 0 1260500 -3.2155596 -3.2155596 0.011252642 0.012164721 0.013873247 0.0077199562 -3.2155596 0 1260600 -3.2155596 -3.2155596 0.0014965028 0.0020493156 0.0022061928 0.00023400006 -3.2155596 0 1260700 -3.2155596 -3.2155596 -0.00015693421 0.0011684676 0.00042739464 -0.0020666649 -3.2155596 0 1260800 -3.2155596 -3.2155596 -3.2560118e-05 -2.8804666e-05 -2.365012e-05 -4.5225568e-05 -3.2155596 0 1260827 -3.2155596 -3.2155596 -1.7378012e-07 1.2730697e-07 -7.0279103e-07 5.4143706e-08 -3.2155596 0 Loop time of 8.1179 on 1 procs for 718 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 = -3.21542173893 -3.2155596075 -3.2155596075 Force two-norm initial, final = 0.0276908 3.66666e-08 Force max component initial, final = 0.0267453 9.1391e-09 Final line search alpha, max atom move = 0.5 4.56955e-09 Iterations, force evaluations = 718 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1906 | 7.1906 | 7.1906 | 0.0 | 88.58 Neigh | 0.053612 | 0.053612 | 0.053612 | 0.0 | 0.66 Comm | 0.23381 | 0.23381 | 0.23381 | 0.0 | 2.88 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0017481 | 0.0017481 | 0.0017481 | 0.0 | 0.02 Other | | 0.6378 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260827 -3.2141672 -3.2141672 4.8747254 -1.2056583 0.6541752 15.175659 -3.2141672 0 1260900 -3.2142605 -3.2142605 -1.1240323 -2.2962105 -0.73152199 -0.34436437 -3.2142605 0 1261000 -3.2142611 -3.2142611 0.019027364 -0.012755962 0.038336311 0.031501741 -3.2142611 0 1261100 -3.2142612 -3.2142612 0.0008846026 -0.00048422951 0.0010451472 0.0020928902 -3.2142612 0 1261183 -3.2142612 -3.2142612 -1.4409441e-07 1.7068266e-07 -1.0676969e-06 4.6473102e-07 -3.2142612 0 Loop time of 4.04031 on 1 procs for 356 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 = -3.21416718467 -3.21426115504 -3.21426115504 Force two-norm initial, final = 0.0226924 4.42063e-08 Force max component initial, final = 0.021926 7.82199e-09 Final line search alpha, max atom move = 0.5 3.911e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6485 | 3.6485 | 3.6485 | 0.0 | 90.30 Neigh | 0.004817 | 0.004817 | 0.004817 | 0.0 | 0.12 Comm | 0.081689 | 0.081689 | 0.081689 | 0.0 | 2.02 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.02 Other | | 0.3043 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261183 -3.2132021 -3.2132021 3.7814085 -0.96747255 0.51004605 11.801652 -3.2132021 0 1261200 -3.2132508 -3.2132508 -2.8099472 -2.7808979 -2.7402667 -2.908677 -3.2132508 0 1261300 -3.2132597 -3.2132597 0.0052830485 0.024310105 -0.049432239 0.040971279 -3.2132597 0 1261400 -3.2132599 -3.2132599 -0.0041765386 -0.010708538 -0.028268054 0.026446976 -3.2132599 0 1261500 -3.2132599 -3.2132599 0.002965473 -0.026908685 0.0055755776 0.030229526 -3.2132599 0 1261600 -3.2132599 -3.2132599 0.0026634261 0.0023702299 0.0037052502 0.0019147981 -3.2132599 0 1261700 -3.2132599 -3.2132599 -0.00015153818 -0.00042060222 0.00020021888 -0.0002342312 -3.2132599 0 1261800 -3.2132599 -3.2132599 -0.00010245357 -0.00033546222 -6.6746127e-05 9.4847633e-05 -3.2132599 0 1261890 -3.2132599 -3.2132599 -6.4135537e-09 -6.940422e-08 8.1285261e-09 4.2035033e-08 -3.2132599 0 Loop time of 7.93458 on 1 procs for 707 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 = -3.21320212118 -3.21325990831 -3.21325990831 Force two-norm initial, final = 0.0176479 8.18991e-09 Force max component initial, final = 0.0170572 1.878e-09 Final line search alpha, max atom move = 0.5 9.39001e-10 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1236 | 7.1236 | 7.1236 | 0.0 | 89.78 Neigh | 0.0031939 | 0.0031939 | 0.0031939 | 0.0 | 0.04 Comm | 0.20046 | 0.20046 | 0.20046 | 0.0 | 2.53 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.017896 | 0.017896 | 0.017896 | 0.0 | 0.23 Other | | 0.5891 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261890 -3.2125115 -3.2125115 2.7181869 -0.69874496 0.35982764 8.4934781 -3.2125115 0 1261900 -3.2125351 -3.2125351 0.91850158 1.3489358 0.36441783 1.0421512 -3.2125351 0 1262000 -3.2125419 -3.2125419 0.14131287 0.037304334 0.12600825 0.26062603 -3.2125419 0 1262100 -3.2125419 -3.2125419 0.023327062 0.030557811 0.015279904 0.024143472 -3.2125419 0 1262200 -3.212542 -3.212542 0.0011347358 0.0024855454 0.001002643 -8.3980948e-05 -3.212542 0 1262215 -3.212542 -3.212542 0.00021275818 0.00039785228 0.00038424765 -0.00014382541 -3.212542 0 Loop time of 3.68358 on 1 procs for 325 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21251149203 -3.21254195454 -3.21254195454 Force two-norm initial, final = 0.0126994 9.45866e-07 Force max component initial, final = 0.0122793 5.75312e-07 Final line search alpha, max atom move = 1 5.75312e-07 Iterations, force evaluations = 325 649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3263 | 3.3263 | 3.3263 | 0.0 | 90.30 Neigh | 0.0031879 | 0.0031879 | 0.0031879 | 0.0 | 0.09 Comm | 0.1199 | 0.1199 | 0.1199 | 0.0 | 3.26 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.02 Other | | 0.2332 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262215 -3.2120824 -3.2120824 1.6945478 -0.43846078 0.22809939 5.2940049 -3.2120824 0 1262300 -3.2120944 -3.2120944 0.0042449655 0.031730946 -0.0044080018 -0.014588048 -3.2120944 0 1262400 -3.2120945 -3.2120945 -0.0011381717 -0.0056360226 0.0038791856 -0.001657678 -3.2120945 0 1262500 -3.2120945 -3.2120945 -0.0022921403 -0.002452731 -0.0021639944 -0.0022596956 -3.2120945 0 1262568 -3.2120945 -3.2120945 3.7311876e-05 -9.6532887e-05 0.00016019504 4.8273473e-05 -3.2120945 0 Loop time of 3.98192 on 1 procs for 353 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 = -3.21208240679 -3.21209445718 -3.21209445718 Force two-norm initial, final = 0.00791492 3.12706e-07 Force max component initial, final = 0.00765529 2.31675e-07 Final line search alpha, max atom move = 0.5 1.15838e-07 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5903 | 3.5903 | 3.5903 | 0.0 | 90.16 Neigh | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.04 Comm | 0.089187 | 0.089187 | 0.089187 | 0.0 | 2.24 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.02 Other | | 0.2999 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262568 -3.2119063 -3.2119063 0.6991665 -0.1773492 0.093286552 2.1815621 -3.2119063 0 1262600 -3.2119081 -3.2119081 -0.089109545 -0.11117365 -0.17351479 0.017359802 -3.2119081 0 1262700 -3.2119084 -3.2119084 -0.015137168 0.0066795506 0.0048186139 -0.05690967 -3.2119084 0 1262800 -3.2119084 -3.2119084 0.0061129107 0.0081798714 0.0068146036 0.0033442571 -3.2119084 0 1262900 -3.2119084 -3.2119084 0.0018200408 -0.0030391488 -0.002930584 0.011429855 -3.2119084 0 1263000 -3.2119084 -3.2119084 -0.00096291581 0.00033015945 -0.0033555741 0.00013666722 -3.2119084 0 1263100 -3.2119084 -3.2119084 -0.00040547715 -0.00021027256 0.00027170794 -0.0012778669 -3.2119084 0 1263154 -3.2119084 -3.2119084 -3.2423418e-05 0.00020613831 -0.0001669643 -0.00013644426 -3.2119084 0 Loop time of 6.53723 on 1 procs for 586 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21190630924 -3.21190839378 -3.21190839378 Force two-norm initial, final = 0.00326144 4.33588e-07 Force max component initial, final = 0.00315502 2.98139e-07 Final line search alpha, max atom move = 1 2.98139e-07 Iterations, force evaluations = 586 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8889 | 5.8889 | 5.8889 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079428 | 0.079428 | 0.079428 | 0.0 | 1.22 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.021764 | 0.021764 | 0.021764 | 0.0 | 0.33 Other | | 0.5469 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263154 -3.2119796 -3.2119796 -0.26483522 0.074416903 -0.037552922 -0.83136964 -3.2119796 0 1263200 -3.2119799 -3.2119799 0.020516433 -0.026885687 0.092935632 -0.0045006448 -3.2119799 0 1263300 -3.2119799 -3.2119799 0.0050262332 0.033593951 -0.0084498909 -0.010065361 -3.2119799 0 1263400 -3.21198 -3.21198 -0.0025688302 -0.0043079073 -0.0011581842 -0.002240399 -3.21198 0 1263500 -3.21198 -3.21198 0.00067022483 0.0028075735 0.00052138375 -0.0013182828 -3.21198 0 1263600 -3.21198 -3.21198 0.00039140646 0.00024803014 -9.2423843e-05 0.0010186131 -3.21198 0 1263700 -3.21198 -3.21198 -2.1381828e-06 -3.4849235e-06 -3.855582e-06 9.2595708e-07 -3.21198 0 1263800 -3.21198 -3.21198 -6.2198053e-07 7.3824957e-08 -3.9155234e-07 -1.5482142e-06 -3.21198 0 1263860 -3.21198 -3.21198 -1.8054578e-10 -4.6842772e-09 3.5880689e-09 5.5457096e-10 -3.21198 0 Loop time of 7.87414 on 1 procs for 706 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 = -3.21197964509 -3.21197995166 -3.21197995166 Force two-norm initial, final = 0.00124354 9.01129e-11 Force max component initial, final = 0.00120241 2.06264e-11 Final line search alpha, max atom move = 0.5 1.03132e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0342 | 7.0342 | 7.0342 | 0.0 | 89.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11845 | 0.11845 | 0.11845 | 0.0 | 1.50 Output | 0.016552 | 0.016552 | 0.016552 | 0.0 | 0.21 Modify | 0.0016963 | 0.0016963 | 0.0016963 | 0.0 | 0.02 Other | | 0.7032 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263860 -3.2123043 -3.2123043 -1.2140531 0.30281772 -0.1643166 -3.7806605 -3.2123043 0 1263900 -3.2123105 -3.2123105 0.10323809 0.13139317 0.061865877 0.11645521 -3.2123105 0 1264000 -3.2123108 -3.2123108 0.00040654332 -0.0024468956 0.00074284532 0.0029236803 -3.2123108 0 1264100 -3.2123108 -3.2123108 -9.1743825e-05 -5.9658315e-05 -0.00029842267 8.2849505e-05 -3.2123108 0 1264180 -3.2123108 -3.2123108 4.3212046e-05 3.4966974e-05 4.509419e-05 4.9574973e-05 -3.2123108 0 Loop time of 3.58785 on 1 procs for 320 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 = -3.21230431395 -3.21231076632 -3.21231076632 Force two-norm initial, final = 0.00565063 1.10977e-07 Force max component initial, final = 0.00546786 7.16985e-08 Final line search alpha, max atom move = 1 7.16985e-08 Iterations, force evaluations = 320 639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.293 | 3.293 | 3.293 | 0.0 | 91.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065544 | 0.065544 | 0.065544 | 0.0 | 1.83 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.02 Other | | 0.2284 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264180 -3.212887 -3.212887 -2.1274595 0.54500248 -0.27751459 -6.6498664 -3.212887 0 1264200 -3.2129045 -3.2129045 -0.39070563 -0.40816101 0.96350295 -1.7274588 -3.2129045 0 1264300 -3.2129073 -3.2129073 -0.0032406586 -0.10157831 0.038859191 0.052997142 -3.2129073 0 1264400 -3.2129074 -3.2129074 -0.012844652 -0.032579689 -0.0036769157 -0.0022773523 -3.2129074 0 1264500 -3.2129074 -3.2129074 -0.00042765481 -0.005656481 0.0031863068 0.0011872099 -3.2129074 0 1264600 -3.2129074 -3.2129074 -0.00010032065 -0.00021678391 0.00017369013 -0.00025786818 -3.2129074 0 1264683 -3.2129074 -3.2129074 -7.8359972e-07 2.1254926e-07 -2.7917477e-06 2.2839928e-07 -3.2129074 0 Loop time of 5.62285 on 1 procs for 503 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21288702715 -3.21290738921 -3.21290738921 Force two-norm initial, final = 0.00994156 5.95012e-09 Force max component initial, final = 0.00961656 4.03658e-09 Final line search alpha, max atom move = 1 4.03658e-09 Iterations, force evaluations = 503 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0455 | 5.0455 | 5.0455 | 0.0 | 89.73 Neigh | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 0.03 Comm | 0.15757 | 0.15757 | 0.15757 | 0.0 | 2.80 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.02 Other | | 0.4168 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264683 -3.2137392 -3.2137392 -3.0615724 0.72809358 -0.4063903 -9.5064204 -3.2137392 0 1264700 -3.2137756 -3.2137756 -0.25800717 -0.23904919 0.049323187 -0.58429551 -3.2137756 0 1264800 -3.2137813 -3.2137813 -0.018736778 0.096538997 -0.10624555 -0.046503775 -3.2137813 0 1264900 -3.2137814 -3.2137814 0.008597057 0.01964488 -0.015787588 0.021933879 -3.2137814 0 1265000 -3.2137814 -3.2137814 0.0029845358 0.0011402392 0.0036568005 0.0041565677 -3.2137814 0 1265100 -3.2137814 -3.2137814 0.00040968676 0.0024540077 -0.00016915476 -0.0010557927 -3.2137814 0 1265200 -3.2137814 -3.2137814 -9.4055454e-05 -9.3698449e-05 3.0333699e-05 -0.00021880161 -3.2137814 0 1265300 -3.2137814 -3.2137814 -0.00012205938 -9.2054352e-05 -0.0001513185 -0.00012280529 -3.2137814 0 1265389 -3.2137814 -3.2137814 1.0138095e-08 3.4786038e-09 -2.9049573e-08 5.5985255e-08 -3.2137814 0 Loop time of 7.94356 on 1 procs for 706 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21373921724 -3.21378140868 -3.21378140868 Force two-norm initial, final = 0.0142068 3.17422e-09 Force max component initial, final = 0.0137451 6.31597e-10 Final line search alpha, max atom move = 0.5 3.15799e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.178 | 7.178 | 7.178 | 0.0 | 90.36 Neigh | 0.017872 | 0.017872 | 0.017872 | 0.0 | 0.22 Comm | 0.18435 | 0.18435 | 0.18435 | 0.0 | 2.32 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0016086 | 0.0016086 | 0.0016086 | 0.0 | 0.02 Other | | 0.5614 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265389 -3.2148749 -3.2148749 -3.9626543 0.92610019 -0.53059588 -12.283467 -3.2148749 0 1265400 -3.2149319 -3.2149319 -0.0731876 -0.67352633 -0.23628497 0.6902485 -3.2149319 0 1265500 -3.2149459 -3.2149459 -0.087645612 0.20128702 -0.49071629 0.026492432 -3.2149459 0 1265600 -3.2149464 -3.2149464 0.18629361 0.23142868 0.28998265 0.03746951 -3.2149464 0 1265700 -3.2149465 -3.2149465 -0.018552489 -0.04723465 -0.026660902 0.018238085 -3.2149465 0 1265800 -3.2149465 -3.2149465 0.010852244 0.0057969456 0.020910307 0.0058494801 -3.2149465 0 1265900 -3.2149465 -3.2149465 -0.00077333047 -0.0015850492 0.00036421362 -0.0010991559 -3.2149465 0 1266000 -3.2149465 -3.2149465 5.0583532e-06 -3.3673074e-06 1.4343103e-05 4.1992639e-06 -3.2149465 0 1266100 -3.2149465 -3.2149465 1.6817372e-08 1.475832e-08 3.1120352e-08 4.5734442e-09 -3.2149465 0 1266105 -3.2149465 -3.2149465 -5.9615432e-09 -1.521483e-08 5.0253354e-09 -7.6951355e-09 -3.2149465 0 Loop time of 7.94628 on 1 procs for 716 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 = -3.21487491686 -3.21494647239 -3.21494647239 Force two-norm initial, final = 0.0183583 3.34224e-11 Force max component initial, final = 0.0177559 2.19857e-11 Final line search alpha, max atom move = 0.5 1.09929e-11 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1918 | 7.1918 | 7.1918 | 0.0 | 90.51 Neigh | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 0.02 Comm | 0.20136 | 0.20136 | 0.20136 | 0.0 | 2.53 Output | 0.016714 | 0.016714 | 0.016714 | 0.0 | 0.21 Modify | 0.0016277 | 0.0016277 | 0.0016277 | 0.0 | 0.02 Other | | 0.5332 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266105 -3.2163075 -3.2163075 -4.8497779 1.0666085 -0.64155371 -14.974388 -3.2163075 0 1266200 -3.2164134 -3.2164134 0.25127421 0.59630374 -0.15233753 0.30985643 -3.2164134 0 1266300 -3.2164153 -3.2164153 0.040312301 0.14539211 0.11786449 -0.1423197 -3.2164153 0 1266400 -3.2164153 -3.2164153 0.022304948 -0.014225696 0.035090336 0.046050203 -3.2164153 0 1266500 -3.2164154 -3.2164154 -0.0038294019 0.00047533878 -0.0016208644 -0.01034268 -3.2164154 0 1266600 -3.2164154 -3.2164154 -0.0024216556 -0.0054964585 -0.00044868251 -0.0013198259 -3.2164154 0 1266700 -3.2164154 -3.2164154 -0.0002074734 0.00011652675 -0.00017411625 -0.0005648307 -3.2164154 0 1266766 -3.2164154 -3.2164154 -0.00056420486 -0.00063513773 -0.00012745589 -0.00093002095 -3.2164154 0 Loop time of 7.39816 on 1 procs for 661 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21630752707 -3.21641536978 -3.21641536978 Force two-norm initial, final = 0.0223765 1.73594e-06 Force max component initial, final = 0.0216388 1.34392e-06 Final line search alpha, max atom move = 1 1.34392e-06 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4665 | 6.4665 | 6.4665 | 0.0 | 87.41 Neigh | 0.019425 | 0.019425 | 0.019425 | 0.0 | 0.26 Comm | 0.26914 | 0.26914 | 0.26914 | 0.0 | 3.64 Output | 0.016523 | 0.016523 | 0.016523 | 0.0 | 0.22 Modify | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.02 Other | | 0.6251 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266766 -3.2180444 -3.2180444 -5.6880347 1.1672857 -0.74152723 -17.489863 -3.2180444 0 1266800 -3.2181756 -3.2181756 -0.32943382 -1.1476851 0.81287271 -0.65348912 -3.2181756 0 1266900 -3.2181917 -3.2181917 -0.16760491 -0.43876671 0.16973228 -0.23378029 -3.2181917 0 1267000 -3.2181932 -3.2181932 -0.010387297 0.14682644 -0.11002535 -0.06796298 -3.2181932 0 1267100 -3.2181933 -3.2181933 0.008349399 0.066466258 -0.060908064 0.019490003 -3.2181933 0 1267200 -3.2181933 -3.2181933 0.0043369226 0.0047543922 0.0049316761 0.0033246996 -3.2181933 0 1267300 -3.2181933 -3.2181933 -0.00018242539 0.0029981123 0.0036463613 -0.0071917498 -3.2181933 0 1267400 -3.2181933 -3.2181933 -0.000165646 -0.00019323402 -0.00019161501 -0.00011208899 -3.2181933 0 1267497 -3.2181933 -3.2181933 -3.3282671e-05 -3.4833455e-05 -4.2813762e-05 -2.2200797e-05 -3.2181933 0 Loop time of 8.12222 on 1 procs for 731 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 = -3.21804435269 -3.21819328487 -3.21819328487 Force two-norm initial, final = 0.0261318 1.12216e-07 Force max component initial, final = 0.0252639 6.18194e-08 Final line search alpha, max atom move = 0.5 3.09097e-08 Iterations, force evaluations = 731 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4533 | 7.4533 | 7.4533 | 0.0 | 91.76 Neigh | 0.019395 | 0.019395 | 0.019395 | 0.0 | 0.24 Comm | 0.1859 | 0.1859 | 0.1859 | 0.0 | 2.29 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.01793 | 0.01793 | 0.01793 | 0.0 | 0.22 Other | | 0.4455 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1267497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267497 -3.2200759 -3.2200759 -6.4145692 1.187285 -0.78876281 -19.64223 -3.2200759 0 1267500 -3.2200977 -3.2200977 4.5679364 -8.308761 -1.1516033 23.164173 -3.2200977 0 1267600 -3.2202605 -3.2202605 0.72824065 0.58778669 1.8089752 -0.21203994 -3.2202605 0 1267700 -3.2202658 -3.2202658 0.099031536 0.45661866 -0.096402516 -0.063121539 -3.2202658 0 1267800 -3.220266 -3.220266 -0.012482342 -0.047880183 0.034759802 -0.024326644 -3.220266 0 1267900 -3.220266 -3.220266 0.0099185776 0.0072632748 0.10463676 -0.082144303 -3.220266 0 1268000 -3.220266 -3.220266 2.6433449e-06 -6.4921524e-05 -8.6139452e-06 8.1465504e-05 -3.220266 0 1268100 -3.220266 -3.220266 -4.8259435e-06 -2.704854e-06 3.4992246e-05 -4.6765223e-05 -3.220266 0 1268200 -3.220266 -3.220266 -9.3884083e-09 -9.4857378e-09 -5.0417556e-08 3.1738069e-08 -3.220266 0 1268207 -3.220266 -3.220266 8.8422492e-10 -1.5224438e-09 1.0809545e-09 3.094164e-09 -3.220266 0 Loop time of 7.99047 on 1 procs for 710 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 = -3.22007594987 -3.22026604406 -3.22026604406 Force two-norm initial, final = 0.0293421 1.91072e-10 Force max component initial, final = 0.0283603 3.66751e-11 Final line search alpha, max atom move = 0.5 1.83375e-11 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2758 | 7.2758 | 7.2758 | 0.0 | 91.06 Neigh | 0.020996 | 0.020996 | 0.020996 | 0.0 | 0.26 Comm | 0.19019 | 0.19019 | 0.19019 | 0.0 | 2.38 Output | 0.017903 | 0.017903 | 0.017903 | 0.0 | 0.22 Modify | 0.0016711 | 0.0016711 | 0.0016711 | 0.0 | 0.02 Other | | 0.4839 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 1268207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268207 -3.2223592 -3.2223592 -6.9557457 1.0868861 -0.7765665 -21.177557 -3.2223592 0 1268300 -3.2225707 -3.2225707 0.78232745 1.8908161 0.062463511 0.39370278 -3.2225707 0 1268400 -3.2225807 -3.2225807 -0.53162852 -0.4963559 -0.91726746 -0.18126218 -3.2225807 0 1268500 -3.2225819 -3.2225819 0.10010644 0.0157072 0.18050043 0.10411169 -3.2225819 0 1268600 -3.222582 -3.222582 0.020813461 0.024554543 0.053515352 -0.015629512 -3.222582 0 1268700 -3.2225821 -3.2225821 0.011225264 -0.0059903326 0.045721453 -0.0060553286 -3.2225821 0 1268800 -3.2225821 -3.2225821 0.00052155465 -1.6451836e-05 0.00093097423 0.00065014155 -3.2225821 0 1268900 -3.2225821 -3.2225821 8.5953353e-05 3.4124615e-05 0.00017400877 4.9726676e-05 -3.2225821 0 1268913 -3.2225821 -3.2225821 -1.5294173e-07 -2.8459764e-08 -3.9912259e-07 -3.124284e-08 -3.2225821 0 Loop time of 7.93786 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 = -3.22235915853 -3.2225820578 -3.2225820578 Force two-norm initial, final = 0.0316267 4.89667e-08 Force max component initial, final = 0.030562 1.02648e-08 Final line search alpha, max atom move = 0.5 5.13241e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2243 | 7.2243 | 7.2243 | 0.0 | 91.01 Neigh | 0.020185 | 0.020185 | 0.020185 | 0.0 | 0.25 Comm | 0.19002 | 0.19002 | 0.19002 | 0.0 | 2.39 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 0.02 Other | | 0.5013 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1268913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268913 -3.2247927 -3.2247927 -7.1546333 0.82172585 -0.64903007 -21.636596 -3.2247927 0 1269000 -3.225024 -3.225024 0.29380946 1.1596737 0.16505521 -0.44330055 -3.225024 0 1269100 -3.2250268 -3.2250268 -0.11085096 -0.081648572 -0.14589575 -0.10500856 -3.2250268 0 1269200 -3.2250268 -3.2250268 0.011417587 -0.020348636 0.0083847222 0.046216676 -3.2250268 0 1269300 -3.2250269 -3.2250269 -0.0092350605 -0.0081853136 -0.0086992462 -0.010820622 -3.2250269 0 1269400 -3.2250269 -3.2250269 0.0023394824 0.0043891745 0.0028912749 -0.00026200225 -3.2250269 0 1269500 -3.2250269 -3.2250269 -0.00034641285 0.0021147903 -0.0032179997 6.3970794e-05 -3.2250269 0 1269600 -3.2250269 -3.2250269 -0.0012295902 -0.0014533126 -0.00015375597 -0.0020817019 -3.2250269 0 1269619 -3.2250269 -3.2250269 -1.9795133e-07 2.0415719e-06 -3.36142e-06 7.2599413e-07 -3.2250269 0 Loop time of 7.89293 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 = -3.22479270269 -3.22502688655 -3.22502688655 Force two-norm initial, final = 0.0323022 1.53753e-07 Force max component initial, final = 0.0312084 3.29142e-08 Final line search alpha, max atom move = 0.5 1.64571e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1599 | 7.1599 | 7.1599 | 0.0 | 90.71 Neigh | 0.023151 | 0.023151 | 0.023151 | 0.0 | 0.29 Comm | 0.15248 | 0.15248 | 0.15248 | 0.0 | 1.93 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0016997 | 0.0016997 | 0.0016997 | 0.0 | 0.02 Other | | 0.5554 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1269619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269619 -3.2271895 -3.2271895 -6.836481 0.34229821 -0.35007003 -20.501671 -3.2271895 0 1269700 -3.227398 -3.227398 0.83205904 2.1383149 0.24658426 0.11127802 -3.227398 0 1269800 -3.2273995 -3.2273995 -0.023022417 0.048487466 -0.048469945 -0.069084772 -3.2273995 0 1269900 -3.2273995 -3.2273995 -0.011041047 -0.016548162 -0.010771098 -0.0058038827 -3.2273995 0 1270000 -3.2273995 -3.2273995 -9.6400246e-06 -0.0032944962 0.0035695785 -0.00030400242 -3.2273995 0 1270100 -3.2273995 -3.2273995 5.6885165e-06 8.2122722e-05 -6.1575254e-05 -3.4819187e-06 -3.2273995 0 1270200 -3.2273995 -3.2273995 -3.2575032e-07 -4.6271405e-07 3.8604586e-07 -9.0058277e-07 -3.2273995 0 1270223 -3.2273995 -3.2273995 -2.2542139e-07 1.4116923e-07 -6.077893e-07 -2.0964409e-07 -3.2273995 0 Loop time of 6.78169 on 1 procs for 604 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 = -3.22718952089 -3.22739952862 -3.22739952862 Force two-norm initial, final = 0.0305966 1.03691e-09 Force max component initial, final = 0.0295564 8.75871e-10 Final line search alpha, max atom move = 1 8.75871e-10 Iterations, force evaluations = 604 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0764 | 6.0764 | 6.0764 | 0.0 | 89.60 Neigh | 0.022496 | 0.022496 | 0.022496 | 0.0 | 0.33 Comm | 0.18424 | 0.18424 | 0.18424 | 0.0 | 2.72 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 0.02 Other | | 0.4969 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270223 -3.2292657 -3.2292657 -5.7941144 -0.37667825 0.17268506 -17.17835 -3.2292657 0 1270300 -3.2294098 -3.2294098 0.47628219 1.4718815 -0.2752417 0.23220677 -3.2294098 0 1270400 -3.2294115 -3.2294115 -0.021756789 -0.042072453 -0.0020768674 -0.021121048 -3.2294115 0 1270500 -3.2294115 -3.2294115 -0.011480253 -0.0084610097 0.052592588 -0.078572336 -3.2294115 0 1270600 -3.2294115 -3.2294115 0.00021118825 0.00048839226 -0.00087594279 0.0010211153 -3.2294115 0 1270700 -3.2294115 -3.2294115 0.00025836351 -0.00036540614 -0.00052245908 0.0016629557 -3.2294115 0 1270758 -3.2294115 -3.2294115 -9.298373e-05 -0.000172551 -6.9014483e-05 -3.738571e-05 -3.2294115 0 Loop time of 6.00584 on 1 procs for 535 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 = -3.2292657031 -3.22941153964 -3.22941153964 Force two-norm initial, final = 0.0256494 3.21592e-07 Force max component initial, final = 0.024754 2.4853e-07 Final line search alpha, max atom move = 1 2.4853e-07 Iterations, force evaluations = 535 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4761 | 5.4761 | 5.4761 | 0.0 | 91.18 Neigh | 0.019466 | 0.019466 | 0.019466 | 0.0 | 0.32 Comm | 0.094579 | 0.094579 | 0.094579 | 0.0 | 1.57 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.02 Other | | 0.4142 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270758 -3.2306807 -3.2306807 -3.9082974 -1.2762722 0.93132356 -11.379944 -3.2306807 0 1270800 -3.2307416 -3.2307416 -0.25623423 -0.1600688 -0.36897437 -0.23965953 -3.2307416 0 1270900 -3.2307433 -3.2307433 0.0022069226 -0.0078753278 0.011002604 0.0034934919 -3.2307433 0 1271000 -3.2307434 -3.2307434 -0.0015815288 -0.0048480091 -0.00038159803 0.00048502085 -3.2307434 0 1271100 -3.2307434 -3.2307434 9.4500275e-05 2.3874755e-05 0.00024122884 1.8397235e-05 -3.2307434 0 1271128 -3.2307434 -3.2307434 -3.1607164e-06 -9.0298645e-05 9.1606831e-05 -1.0790336e-05 -3.2307434 0 Loop time of 4.11816 on 1 procs for 370 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 = -3.23068070419 -3.23074336068 -3.23074336068 Force two-norm initial, final = 0.0171477 2.24223e-07 Force max component initial, final = 0.0163925 1.31924e-07 Final line search alpha, max atom move = 0.5 6.59621e-08 Iterations, force evaluations = 370 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7615 | 3.7615 | 3.7615 | 0.0 | 91.34 Neigh | 0.001575 | 0.001575 | 0.001575 | 0.0 | 0.04 Comm | 0.068666 | 0.068666 | 0.068666 | 0.0 | 1.67 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.02 Other | | 0.2853 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271128 -3.2311603 -3.2311603 -1.3346459 -2.2089818 1.850989 -3.6459449 -3.2311603 0 1271200 -3.2311666 -3.2311666 -0.18565336 -0.19080408 -0.18135485 -0.18480114 -3.2311666 0 1271300 -3.2311667 -3.2311667 0.052043985 0.018939645 0.10267571 0.034516602 -3.2311667 0 1271400 -3.2311667 -3.2311667 -0.0024599607 0.003267845 -0.01147943 0.00083170262 -3.2311667 0 1271500 -3.2311667 -3.2311667 0.0011124952 -0.006426307 0.012126535 -0.0023627428 -3.2311667 0 1271600 -3.2311667 -3.2311667 0.00010265384 -0.00027364482 -0.00018369262 0.00076529896 -3.2311667 0 1271700 -3.2311667 -3.2311667 6.0327081e-06 3.6384039e-05 -2.6064603e-05 7.7786884e-06 -3.2311667 0 1271800 -3.2311667 -3.2311667 -1.6397349e-05 1.1329366e-05 -1.4779805e-05 -4.5741609e-05 -3.2311667 0 1271839 -3.2311667 -3.2311667 1.6746528e-08 -1.5653256e-06 5.6414674e-06 -4.0259022e-06 -3.2311667 0 Loop time of 7.92542 on 1 procs for 711 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 = -3.23116034762 -3.23116672459 -3.23116672459 Force two-norm initial, final = 0.00684851 1.06847e-08 Force max component initial, final = 0.00525069 8.12336e-09 Final line search alpha, max atom move = 0.5 4.06168e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1436 | 7.1436 | 7.1436 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13967 | 0.13967 | 0.13967 | 0.0 | 1.76 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0016928 | 0.0016928 | 0.0016928 | 0.0 | 0.02 Other | | 0.6402 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 1271839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271839 -3.2306523 -3.2306523 1.4323796 -2.986367 2.6821777 4.6013279 -3.2306523 0 1271900 -3.2306623 -3.2306623 0.003698468 0.16287643 -0.41282382 0.2610428 -3.2306623 0 1272000 -3.2306623 -3.2306623 0.019930192 -0.00597772 0.042122791 0.023645504 -3.2306623 0 1272100 -3.2306623 -3.2306623 2.5399359e-05 2.4157696e-05 -2.3121955e-05 7.5162334e-05 -3.2306623 0 1272199 -3.2306623 -3.2306623 -4.2871451e-08 3.4269091e-06 -4.4904567e-06 9.3493322e-07 -3.2306623 0 Loop time of 4.01865 on 1 procs for 360 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 = -3.23065233362 -3.2306623486 -3.2306623486 Force two-norm initial, final = 0.00898009 1.30185e-08 Force max component initial, final = 0.00662609 6.46628e-09 Final line search alpha, max atom move = 0.5 3.23314e-09 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.654 | 3.654 | 3.654 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068476 | 0.068476 | 0.068476 | 0.0 | 1.70 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.02 Other | | 0.2952 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272199 -3.2293669 -3.2293669 3.7888543 -3.4487312 3.2440308 11.571263 -3.2293669 0 1272200 -3.22937 -3.22937 -2.763031 -3.9385204 -2.1168829 -2.2336896 -3.22937 0 1272300 -3.2294244 -3.2294244 -0.081366011 0.1313779 0.028476398 -0.40395233 -3.2294244 0 1272400 -3.2294254 -3.2294254 -0.010494076 0.060675371 -0.036474258 -0.05568334 -3.2294254 0 1272500 -3.2294255 -3.2294255 -0.0097946132 0.026685513 -0.034522821 -0.021546531 -3.2294255 0 1272600 -3.2294255 -3.2294255 -0.006496441 -0.013352557 -0.01119862 0.0050618535 -3.2294255 0 1272700 -3.2294255 -3.2294255 -0.0036714835 0.0011602124 -0.0020636174 -0.010111045 -3.2294255 0 1272800 -3.2294255 -3.2294255 -0.00051925346 -0.0012807925 -0.00059631272 0.00031934482 -3.2294255 0 1272900 -3.2294255 -3.2294255 -4.1952106e-05 -3.811757e-05 1.1810424e-05 -9.954917e-05 -3.2294255 0 1272919 -3.2294255 -3.2294255 0.00025188046 0.00029777465 0.00015113581 0.00030673092 -3.2294255 0 Loop time of 8.00937 on 1 procs for 720 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 = -3.22936689999 -3.22942551078 -3.22942551078 Force two-norm initial, final = 0.018578 6.56684e-07 Force max component initial, final = 0.0166644 4.41711e-07 Final line search alpha, max atom move = 1 4.41711e-07 Iterations, force evaluations = 720 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2537 | 7.2537 | 7.2537 | 0.0 | 90.57 Neigh | 0.0030997 | 0.0030997 | 0.0030997 | 0.0 | 0.04 Comm | 0.15709 | 0.15709 | 0.15709 | 0.0 | 1.96 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.017998 | 0.017998 | 0.017998 | 0.0 | 0.22 Other | | 0.5772 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272919 -3.2276485 -3.2276485 5.3084823 -3.5628111 3.4327162 16.055542 -3.2276485 0 1273000 -3.2277563 -3.2277563 -0.14309249 -0.10247599 -0.029031186 -0.29777029 -3.2277563 0 1273100 -3.2277573 -3.2277573 -0.12011506 0.098025948 -0.24691395 -0.21145717 -3.2277573 0 1273200 -3.2277575 -3.2277575 -0.014533659 -0.025384022 0.0023023082 -0.020519264 -3.2277575 0 1273300 -3.2277576 -3.2277576 0.020740324 0.025753848 0.02690565 0.0095614752 -3.2277576 0 1273400 -3.2277576 -3.2277576 0.010846555 0.00092211914 0.0080156899 0.023601855 -3.2277576 0 1273500 -3.2277576 -3.2277576 0.00068265974 -0.00093820391 -0.00082231545 0.0038084986 -3.2277576 0 1273600 -3.2277576 -3.2277576 0.0036300987 0.0028448298 -0.0013626158 0.0094080821 -3.2277576 0 1273700 -3.2277576 -3.2277576 -0.00020171859 -0.00034309137 -0.00016653115 -9.5533247e-05 -3.2277576 0 1273800 -3.2277576 -3.2277576 5.2829377e-06 1.3550395e-05 -2.3045214e-05 2.5343632e-05 -3.2277576 0 1273900 -3.2277576 -3.2277576 3.0217512e-05 3.2545942e-05 2.5045164e-05 3.3061428e-05 -3.2277576 0 1273974 -3.2277576 -3.2277576 8.2324291e-07 5.492251e-06 -3.4026429e-06 3.8012057e-07 -3.2277576 0 Loop time of 11.8928 on 1 procs for 1055 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 = -3.22764845339 -3.22775760286 -3.22775760286 Force two-norm initial, final = 0.02501 1.30985e-08 Force max component initial, final = 0.0231272 7.91503e-09 Final line search alpha, max atom move = 0.5 3.95752e-09 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.841 | 10.841 | 10.841 | 0.0 | 91.15 Neigh | 0.0046589 | 0.0046589 | 0.0046589 | 0.0 | 0.04 Comm | 0.32478 | 0.32478 | 0.32478 | 0.0 | 2.73 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0026033 | 0.0026033 | 0.0026033 | 0.0 | 0.02 Other | | 0.7195 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273974 -3.2291136 -3.2291136 -4.2705572 -0.80425231 0.41181131 -12.41923 -3.2291136 0 1274000 -3.2291816 -3.2291816 -0.20603653 0.034567307 -0.41007252 -0.24260439 -3.2291816 0 1274100 -3.2291866 -3.2291866 -0.082660963 0.29608715 -0.14670176 -0.39736829 -3.2291866 0 1274200 -3.2291873 -3.2291873 -0.12477275 -0.205154 -0.29488511 0.12572087 -3.2291873 0 1274300 -3.2291875 -3.2291875 -0.0072511938 -0.035373055 0.019059428 -0.005439954 -3.2291875 0 1274400 -3.2291875 -3.2291875 0.00042082526 -0.00043610399 0.00031476487 0.0013838149 -3.2291875 0 1274500 -3.2291875 -3.2291875 -3.2969157e-05 0.00028647646 0.00083716125 -0.0012225452 -3.2291875 0 1274600 -3.2291875 -3.2291875 1.7707885e-05 1.322094e-05 -2.6199158e-05 6.6101874e-05 -3.2291875 0 1274680 -3.2291875 -3.2291875 5.4412396e-10 3.6896038e-09 -1.3309097e-09 -7.2632224e-10 -3.2291875 0 Loop time of 7.97993 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 = -3.22911360227 -3.22918751172 -3.22918751172 Force two-norm initial, final = 0.0185839 1.09935e-10 Force max component initial, final = 0.0178946 2.38617e-11 Final line search alpha, max atom move = 0.5 1.19309e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0235 | 7.0235 | 7.0235 | 0.0 | 88.01 Neigh | 0.03739 | 0.03739 | 0.03739 | 0.0 | 0.47 Comm | 0.20089 | 0.20089 | 0.20089 | 0.0 | 2.52 Output | 0.020622 | 0.020622 | 0.020622 | 0.0 | 0.26 Modify | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.02 Other | | 0.6958 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274680 -3.2273643 -3.2273643 5.5157774 -3.8044605 3.8509008 16.500892 -3.2273643 0 1274700 -3.2274687 -3.2274687 0.45413485 -2.2293929 -0.59129092 4.1830884 -3.2274687 0 1274800 -3.2274789 -3.2274789 -0.0089448534 0.023031045 -0.027747928 -0.022117678 -3.2274789 0 1274900 -3.227479 -3.227479 -0.041746908 0.00051060752 -0.025940606 -0.099810727 -3.227479 0 1275000 -3.227479 -3.227479 -0.010630078 -0.010453414 0.011611879 -0.0330487 -3.227479 0 1275100 -3.227479 -3.227479 0.0010440011 0.0029063723 0.00176274 -0.0015371089 -3.227479 0 1275200 -3.227479 -3.227479 1.4905834e-05 3.6473375e-05 -9.5189442e-06 1.7763072e-05 -3.227479 0 1275294 -3.227479 -3.227479 7.8904238e-07 -5.3975108e-08 1.5242437e-06 8.9685854e-07 -3.227479 0 Loop time of 6.91392 on 1 procs for 614 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 = -3.22736432646 -3.22747900541 -3.22747900541 Force two-norm initial, final = 0.025841 2.66512e-09 Force max component initial, final = 0.0237696 2.19615e-09 Final line search alpha, max atom move = 1 2.19615e-09 Iterations, force evaluations = 614 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.146 | 6.146 | 6.146 | 0.0 | 88.89 Neigh | 0.003839 | 0.003839 | 0.003839 | 0.0 | 0.06 Comm | 0.23231 | 0.23231 | 0.23231 | 0.0 | 3.36 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.017781 | 0.017781 | 0.017781 | 0.0 | 0.26 Other | | 0.5137 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 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 : 1275294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275294 -3.2256556 -3.2256556 5.6455123 -3.3584145 3.4585699 16.836381 -3.2256556 0 1275300 -3.2257352 -3.2257352 0.25459204 -0.094595876 3.4297437 -2.5713717 -3.2257352 0 1275400 -3.2257729 -3.2257729 -0.050469508 -0.046142076 -0.078471866 -0.026794581 -3.2257729 0 1275500 -3.2257734 -3.2257734 -0.021614812 0.015907247 -0.063930377 -0.016821307 -3.2257734 0 1275600 -3.2257735 -3.2257735 -0.0096381818 0.012810017 -0.029041791 -0.012682772 -3.2257735 0 1275700 -3.2257735 -3.2257735 0.00035694608 -0.00047082742 -2.2017827e-05 0.0015636835 -3.2257735 0 1275800 -3.2257735 -3.2257735 -5.100017e-05 -0.00036471361 -0.00012412213 0.00033583523 -3.2257735 0 1275900 -3.2257735 -3.2257735 -1.1731891e-05 -1.3314192e-05 -1.4907696e-05 -6.9737857e-06 -3.2257735 0 1276000 -3.2257735 -3.2257735 -1.2627042e-11 3.0334728e-10 -1.5811858e-10 -1.8310983e-10 -3.2257735 0 Loop time of 7.94145 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 = -3.22565562085 -3.2257735409 -3.2257735409 Force two-norm initial, final = 0.0260698 1.93741e-11 Force max component initial, final = 0.0242604 3.43604e-12 Final line search alpha, max atom move = 0.5 1.71802e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9125 | 6.9125 | 6.9125 | 0.0 | 87.04 Neigh | 0.041987 | 0.041987 | 0.041987 | 0.0 | 0.53 Comm | 0.17893 | 0.17893 | 0.17893 | 0.0 | 2.25 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0017562 | 0.0017562 | 0.0017562 | 0.0 | 0.02 Other | | 0.806 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276000 -3.2241272 -3.2241272 5.200414 -2.8069342 2.9181418 15.490034 -3.2241272 0 1276100 -3.2242267 -3.2242267 -0.060018528 -0.14552478 0.0070740499 -0.041604852 -3.2242267 0 1276200 -3.224227 -3.224227 0.013739567 0.0098040009 0.041205653 -0.0097909531 -3.224227 0 1276300 -3.224227 -3.224227 0.0035229134 0.01238291 -0.0015491645 -0.00026500512 -3.224227 0 1276400 -3.224227 -3.224227 -0.003067851 -0.004612023 -0.003398161 -0.001193369 -3.224227 0 1276500 -3.224227 -3.224227 0.00041604492 1.4415467e-05 -0.00025687418 0.0014905935 -3.224227 0 1276536 -3.224227 -3.224227 -7.4355709e-05 0.00023565681 5.1805139e-05 -0.00051052907 -3.224227 0 Loop time of 6.06712 on 1 procs for 536 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 = -3.22412715382 -3.22422700796 -3.22422700796 Force two-norm initial, final = 0.0238378 8.68798e-07 Force max component initial, final = 0.0223277 7.35862e-07 Final line search alpha, max atom move = 1 7.35862e-07 Iterations, force evaluations = 536 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5333 | 5.5333 | 5.5333 | 0.0 | 91.20 Neigh | 0.0047307 | 0.0047307 | 0.0047307 | 0.0 | 0.08 Comm | 0.07871 | 0.07871 | 0.07871 | 0.0 | 1.30 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.0013509 | 0.0013509 | 0.0013509 | 0.0 | 0.02 Other | | 0.4488 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276536 -3.2228553 -3.2228553 4.4255672 -2.2125193 2.3323365 13.156884 -3.2228553 0 1276600 -3.2229259 -3.2229259 1.1868182 1.3922627 1.4341111 0.7340809 -3.2229259 0 1276700 -3.2229277 -3.2229277 -0.01061225 -0.1357098 -0.025501168 0.12937421 -3.2229277 0 1276800 -3.2229277 -3.2229277 -0.020688146 -0.017936142 -0.025845959 -0.018282337 -3.2229277 0 1276900 -3.2229277 -3.2229277 -0.0031964276 -0.0076078452 -0.0065372787 0.0045558412 -3.2229277 0 1277000 -3.2229277 -3.2229277 -0.00028800827 0.0065139639 0.0048346277 -0.012212616 -3.2229277 0 1277100 -3.2229277 -3.2229277 0.0022605165 0.0011013986 0.0013404935 0.0043396574 -3.2229277 0 1277200 -3.2229277 -3.2229277 -3.9677813e-05 -3.986334e-05 -3.9800992e-05 -3.9369107e-05 -3.2229277 0 1277243 -3.2229277 -3.2229277 -6.2190897e-08 2.5554439e-09 -1.2768396e-07 -6.1444179e-08 -3.2229277 0 Loop time of 7.93726 on 1 procs for 707 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 = -3.22285526524 -3.22292771122 -3.22292771122 Force two-norm initial, final = 0.0201657 2.41896e-09 Force max component initial, final = 0.0189705 5.46923e-10 Final line search alpha, max atom move = 0.5 2.73461e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1586 | 7.1586 | 7.1586 | 0.0 | 90.19 Neigh | 0.0039377 | 0.0039377 | 0.0039377 | 0.0 | 0.05 Comm | 0.27036 | 0.27036 | 0.27036 | 0.0 | 3.41 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.02 Other | | 0.5024 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1277243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277243 -3.2218747 -3.2218747 3.4592248 -1.6355734 1.7416342 10.271613 -3.2218747 0 1277300 -3.2219186 -3.2219186 -0.36495214 -0.81440789 0.50585154 -0.78630007 -3.2219186 0 1277400 -3.2219193 -3.2219193 -0.0089787081 0.015098704 -0.034216761 -0.0078180669 -3.2219193 0 1277500 -3.2219193 -3.2219193 0.00016819234 -0.00036420635 0.00072552536 0.00014325802 -3.2219193 0 1277598 -3.2219193 -3.2219193 5.0914347e-08 -9.3589815e-07 -5.2135058e-07 1.6099918e-06 -3.2219193 0 Loop time of 3.99956 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 = -3.22187472443 -3.22191933332 -3.22191933332 Force two-norm initial, final = 0.0157014 1.67646e-08 Force max component initial, final = 0.0148144 3.59227e-09 Final line search alpha, max atom move = 0.5 1.79613e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6713 | 3.6713 | 3.6713 | 0.0 | 91.79 Neigh | 0.036469 | 0.036469 | 0.036469 | 0.0 | 0.91 Comm | 0.051943 | 0.051943 | 0.051943 | 0.0 | 1.30 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.02 Other | | 0.2388 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277598 -3.2211985 -3.2211985 2.4003631 -1.085409 1.1652905 7.1212077 -3.2211985 0 1277600 -3.2211998 -3.2211998 0.21395624 1.0174276 0.66364299 -1.0392018 -3.2211998 0 1277700 -3.22122 -3.22122 0.31655286 0.42285698 0.58851945 -0.061717869 -3.22122 0 1277800 -3.2212203 -3.2212203 0.0098486029 -0.019756857 0.0020246504 0.047278015 -3.2212203 0 1277900 -3.2212203 -3.2212203 -0.015487667 -0.017095149 -0.012739967 -0.016627886 -3.2212203 0 1278000 -3.2212203 -3.2212203 0.0099556313 0.015451232 0.0079459338 0.0064697281 -3.2212203 0 1278100 -3.2212203 -3.2212203 -0.0020524468 -0.0014761704 -0.0035587954 -0.0011223746 -3.2212203 0 1278200 -3.2212203 -3.2212203 0.0025392947 0.0040486532 0.0026679165 0.00090131454 -3.2212203 0 1278300 -3.2212203 -3.2212203 -5.5058691e-05 -7.8065706e-05 -9.4169592e-05 7.0592245e-06 -3.2212203 0 1278400 -3.2212203 -3.2212203 -6.4752847e-06 5.4622416e-05 -5.6781133e-05 -1.7267137e-05 -3.2212203 0 1278448 -3.2212203 -3.2212203 -1.9778715e-05 -2.3202721e-05 -1.3685579e-05 -2.2447846e-05 -3.2212203 0 Loop time of 9.51517 on 1 procs for 850 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 = -3.22119852518 -3.22122027932 -3.22122027932 Force two-norm initial, final = 0.0108649 5.18156e-08 Force max component initial, final = 0.010273 3.34779e-08 Final line search alpha, max atom move = 1 3.34779e-08 Iterations, force evaluations = 850 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.606 | 8.606 | 8.606 | 0.0 | 90.45 Neigh | 0.019474 | 0.019474 | 0.019474 | 0.0 | 0.20 Comm | 0.22379 | 0.22379 | 0.22379 | 0.0 | 2.35 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.00 Modify | 0.034537 | 0.034537 | 0.034537 | 0.0 | 0.36 Other | | 0.631 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278448 -3.22083 -3.22083 1.3101198 -0.5887756 0.62970193 3.8894331 -3.22083 0 1278500 -3.2208365 -3.2208365 -0.1011076 0.0010262958 -0.1562802 -0.14806889 -3.2208365 0 1278600 -3.2208366 -3.2208366 0.0032065004 0.0071991236 0.0021385701 0.00028180745 -3.2208366 0 1278700 -3.2208366 -3.2208366 0.00042147723 0.00062356712 -0.00011926733 0.00076013189 -3.2208366 0 1278800 -3.2208366 -3.2208366 2.792965e-06 2.113568e-06 2.555505e-06 3.709822e-06 -3.2208366 0 1278802 -3.2208366 -3.2208366 -1.8526377e-06 2.8817481e-06 -4.1289777e-06 -4.3106835e-06 -3.2208366 0 Loop time of 3.93958 on 1 procs for 354 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 = -3.22083002762 -3.22083663053 -3.22083663053 Force two-norm initial, final = 0.00593198 1.15626e-08 Force max component initial, final = 0.00561173 6.2195e-09 Final line search alpha, max atom move = 0.5 3.10975e-09 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5188 | 3.5188 | 3.5188 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11615 | 0.11615 | 0.11615 | 0.0 | 2.95 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.02 Other | | 0.3037 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 1278802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278802 -3.2207693 -3.2207693 0.23077914 -0.095605425 0.11287893 0.6750639 -3.2207693 0 1278900 -3.2207695 -3.2207695 0.0045486435 0.011873781 -0.007514459 0.0092866083 -3.2207695 0 1279000 -3.2207695 -3.2207695 -0.00070236595 -0.00044826416 -0.00067696478 -0.0009818689 -3.2207695 0 1279100 -3.2207695 -3.2207695 -2.3737938e-05 -0.00010960255 3.6060104e-05 2.3286314e-06 -3.2207695 0 1279200 -3.2207695 -3.2207695 -6.705018e-08 3.6542362e-09 -9.3739397e-08 -1.1106538e-07 -3.2207695 0 1279300 -3.2207695 -3.2207695 -3.5584534e-08 -1.4699115e-07 4.7471172e-08 -7.2336247e-09 -3.2207695 0 1279349 -3.2207695 -3.2207695 2.0957271e-09 4.546098e-10 2.6381126e-09 3.1944589e-09 -3.2207695 0 Loop time of 6.20085 on 1 procs for 547 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 = -3.22076931734 -3.2207695232 -3.2207695232 Force two-norm initial, final = 0.00102993 6.16871e-12 Force max component initial, final = 0.000974078 4.60942e-12 Final line search alpha, max atom move = 1 4.60942e-12 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5177 | 5.5177 | 5.5177 | 0.0 | 88.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12749 | 0.12749 | 0.12749 | 0.0 | 2.06 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.021636 | 0.021636 | 0.021636 | 0.0 | 0.35 Other | | 0.5338 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279349 -3.2210161 -3.2210161 -0.83289612 0.37048333 -0.38914052 -2.4800312 -3.2210161 0 1279400 -3.2210188 -3.2210188 -0.04660708 0.032156337 -0.038729023 -0.13324855 -3.2210188 0 1279500 -3.2210189 -3.2210189 0.036722216 0.040303791 0.05642031 0.013442549 -3.2210189 0 1279600 -3.2210189 -3.2210189 0.0073801858 -0.022912218 0.025065419 0.019987357 -3.2210189 0 1279700 -3.2210189 -3.2210189 -0.0019900237 -0.0014971695 -0.0019522731 -0.0025206286 -3.2210189 0 1279788 -3.2210189 -3.2210189 -0.00026776183 -0.0002599407 -0.00020154236 -0.00034180244 -3.2210189 0 Loop time of 4.92674 on 1 procs for 439 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 = -3.22101612972 -3.22101886569 -3.22101886569 Force two-norm initial, final = 0.00377626 7.56379e-07 Force max component initial, final = 0.0035786 4.9321e-07 Final line search alpha, max atom move = 1 4.9321e-07 Iterations, force evaluations = 439 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5675 | 4.5675 | 4.5675 | 0.0 | 92.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14223 | 0.14223 | 0.14223 | 0.0 | 2.89 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.02 Other | | 0.2158 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279788 -3.2215703 -3.2215703 -1.8628922 0.81802917 -0.8816467 -5.5250591 -3.2215703 0 1279800 -3.2215815 -3.2215815 -0.51090214 -0.37982332 -0.45947297 -0.69341014 -3.2215815 0 1279900 -3.221584 -3.221584 0.044128667 -0.19984624 0.25213395 0.080098289 -3.221584 0 1280000 -3.2215842 -3.2215842 0.022251771 0.021907469 0.0158696 0.028978245 -3.2215842 0 1280100 -3.2215842 -3.2215842 0.012584797 0.036475189 -0.0071303913 0.0084095938 -3.2215842 0 1280200 -3.2215842 -3.2215842 -0.00349823 -0.0037419164 -0.0056734455 -0.0010793282 -3.2215842 0 1280300 -3.2215842 -3.2215842 0.0020941938 0.0019469718 0.0012714642 0.0030641455 -3.2215842 0 1280400 -3.2215842 -3.2215842 -0.0001821006 -0.00018806447 0.00019565859 -0.00055389592 -3.2215842 0 1280500 -3.2215842 -3.2215842 -2.6511156e-06 -6.1906743e-05 -1.4423211e-05 6.8376607e-05 -3.2215842 0 1280505 -3.2215842 -3.2215842 1.1054637e-06 2.1091938e-06 -5.4074388e-07 1.7479411e-06 -3.2215842 0 Loop time of 8.06646 on 1 procs for 717 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 = -3.22157033958 -3.22158419075 -3.22158419075 Force two-norm initial, final = 0.00841634 3.67304e-08 Force max component initial, final = 0.00797201 6.64697e-09 Final line search alpha, max atom move = 0.5 3.32348e-09 Iterations, force evaluations = 717 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2445 | 7.2445 | 7.2445 | 0.0 | 89.81 Neigh | 0.0015869 | 0.0015869 | 0.0015869 | 0.0 | 0.02 Comm | 0.15174 | 0.15174 | 0.15174 | 0.0 | 1.88 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.02 Other | | 0.6665 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280505 -3.2224299 -3.2224299 -2.8300902 1.2815963 -1.3717788 -8.4000882 -3.2224299 0 1280600 -3.2224621 -3.2224621 -0.077669268 0.0089229389 -0.074288535 -0.16764221 -3.2224621 0 1280700 -3.2224624 -3.2224624 0.00036494619 0.0079219941 0.0035230052 -0.010350161 -3.2224624 0 1280800 -3.2224625 -3.2224625 0.0020227672 0.005398721 0.0057211562 -0.0050515755 -3.2224625 0 1280900 -3.2224625 -3.2224625 1.8210889e-05 2.078409e-05 -0.00031075152 0.0003446001 -3.2224625 0 1281000 -3.2224625 -3.2224625 3.0129142e-05 -3.0481497e-05 6.3007897e-06 0.00011456813 -3.2224625 0 1281100 -3.2224625 -3.2224625 2.9819829e-06 6.3453128e-06 4.0254777e-06 -1.4248419e-06 -3.2224625 0 1281200 -3.2224625 -3.2224625 -5.065201e-07 -1.0041915e-06 1.0137723e-06 -1.5291411e-06 -3.2224625 0 1281218 -3.2224625 -3.2224625 8.0776788e-08 -5.8096909e-08 1.4794276e-07 1.5248451e-07 -3.2224625 0 Loop time of 8.15543 on 1 procs for 713 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 = -3.22242989204 -3.22246245553 -3.22246245553 Force two-norm initial, final = 0.0128124 3.33289e-10 Force max component initial, final = 0.0121188 2.19991e-10 Final line search alpha, max atom move = 0.5 1.09996e-10 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3985 | 7.3985 | 7.3985 | 0.0 | 90.72 Neigh | 0.0016272 | 0.0016272 | 0.0016272 | 0.0 | 0.02 Comm | 0.15354 | 0.15354 | 0.15354 | 0.0 | 1.88 Output | 0.016566 | 0.016566 | 0.016566 | 0.0 | 0.20 Modify | 0.0017195 | 0.0017195 | 0.0017195 | 0.0 | 0.02 Other | | 0.5835 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281218 -3.2235851 -3.2235851 -3.7168175 1.7362497 -1.8649513 -11.021751 -3.2235851 0 1281300 -3.2236407 -3.2236407 0.22137335 0.49201684 0.34258709 -0.17048389 -3.2236407 0 1281400 -3.223642 -3.223642 0.063687839 0.052782478 0.15142509 -0.013144049 -3.223642 0 1281500 -3.223642 -3.223642 0.0013987425 -0.0055054874 0.0098536144 -0.00015189951 -3.223642 0 1281600 -3.223642 -3.223642 0.00042211652 -0.00031924066 -0.00060142358 0.0021870138 -3.223642 0 1281700 -3.223642 -3.223642 0.0019951819 0.0038897275 0.0028412421 -0.0007454238 -3.223642 0 1281800 -3.223642 -3.223642 -5.0432048e-05 -3.1877318e-05 -3.6204472e-05 -8.3214352e-05 -3.223642 0 1281900 -3.223642 -3.223642 4.3139645e-08 1.1048878e-08 -4.0688561e-09 1.2243891e-07 -3.223642 0 1281910 -3.223642 -3.223642 2.5865737e-07 2.3753052e-07 2.8483379e-07 2.536078e-07 -3.223642 0 Loop time of 7.89454 on 1 procs for 692 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 = -3.22358514327 -3.22364204514 -3.22364204514 Force two-norm initial, final = 0.0168395 7.59315e-10 Force max component initial, final = 0.0158979 4.10755e-10 Final line search alpha, max atom move = 1 4.10755e-10 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1425 | 7.1425 | 7.1425 | 0.0 | 90.47 Neigh | 0.0032091 | 0.0032091 | 0.0032091 | 0.0 | 0.04 Comm | 0.17215 | 0.17215 | 0.17215 | 0.0 | 2.18 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.03426 | 0.03426 | 0.03426 | 0.0 | 0.43 Other | | 0.5422 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281910 -3.2250093 -3.2250093 -4.4421296 2.2227289 -2.3472504 -13.201867 -3.2250093 0 1282000 -3.2250912 -3.2250912 -0.74953022 -0.82995355 -0.76320968 -0.65542744 -3.2250912 0 1282100 -3.2250921 -3.2250921 0.029609918 0.0086336578 0.054830928 0.025365168 -3.2250921 0 1282200 -3.2250921 -3.2250921 -0.0055493772 0.0051302758 0.0038961914 -0.025674599 -3.2250921 0 1282300 -3.2250921 -3.2250921 -0.0051376571 -0.0029500136 -0.0080895878 -0.00437337 -3.2250921 0 1282400 -3.2250921 -3.2250921 -0.005604588 -0.0033489237 -0.0057251281 -0.0077397121 -3.2250921 0 1282500 -3.2250921 -3.2250921 -0.00022012288 -8.2930656e-05 0.00025714733 -0.00083458532 -3.2250921 0 1282600 -3.2250921 -3.2250921 1.0775462e-05 2.0487331e-05 3.9278281e-05 -2.7439227e-05 -3.2250921 0 1282617 -3.2250921 -3.2250921 -3.674242e-09 -1.4669352e-07 -3.9122497e-09 1.3958305e-07 -3.2250921 0 Loop time of 8.01772 on 1 procs for 707 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 = -3.22500927518 -3.22509213061 -3.22509213061 Force two-norm initial, final = 0.0202334 2.58812e-08 Force max component initial, final = 0.0190377 6.13529e-09 Final line search alpha, max atom move = 0.5 3.06764e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2491 | 7.2491 | 7.2491 | 0.0 | 90.41 Neigh | 0.035737 | 0.035737 | 0.035737 | 0.0 | 0.45 Comm | 0.24229 | 0.24229 | 0.24229 | 0.0 | 3.02 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0016768 | 0.0016768 | 0.0016768 | 0.0 | 0.02 Other | | 0.4886 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282617 -3.2266424 -3.2266424 -4.9435822 2.6827254 -2.8167347 -14.696737 -3.2266424 0 1282700 -3.2267459 -3.2267459 0.074610708 0.0073412719 -0.41479526 0.63128612 -3.2267459 0 1282800 -3.2267463 -3.2267463 0.066955657 0.013601235 0.067737306 0.11952843 -3.2267463 0 1282900 -3.2267463 -3.2267463 0.04651221 0.063148275 0.049902469 0.026485886 -3.2267463 0 1283000 -3.2267464 -3.2267464 0.01189308 0.004883528 0.01737246 0.013423252 -3.2267464 0 1283100 -3.2267464 -3.2267464 -0.0074234131 0.0026007134 -0.019271734 -0.0055992186 -3.2267464 0 1283200 -3.2267464 -3.2267464 -0.0043424097 0.0029914698 -0.0078609349 -0.0081577641 -3.2267464 0 1283300 -3.2267464 -3.2267464 0.00077892929 0.0003272224 0.0012263494 0.00078321606 -3.2267464 0 1283323 -3.2267464 -3.2267464 -2.4426783e-06 -2.4680257e-06 1.2909409e-05 -1.7769419e-05 -3.2267464 0 Loop time of 7.96826 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 = -3.22664242396 -3.22674636077 -3.22674636077 Force two-norm initial, final = 0.0226304 3.45315e-07 Force max component initial, final = 0.0211871 7.97081e-08 Final line search alpha, max atom move = 0.5 3.98541e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3026 | 7.3026 | 7.3026 | 0.0 | 91.65 Neigh | 0.0031369 | 0.0031369 | 0.0031369 | 0.0 | 0.04 Comm | 0.17217 | 0.17217 | 0.17217 | 0.0 | 2.16 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.017958 | 0.017958 | 0.017958 | 0.0 | 0.23 Other | | 0.472 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283323 -3.2283698 -3.2283698 -5.0572455 3.1331306 -3.218193 -15.086674 -3.2283698 0 1283400 -3.2284736 -3.2284736 0.89667906 -0.0508606 1.1953937 1.5455041 -3.2284736 0 1283500 -3.2284794 -3.2284794 -0.19431732 -0.5248918 0.18940561 -0.24746577 -3.2284794 0 1283600 -3.2284802 -3.2284802 -0.10110535 -0.026601437 -0.067498871 -0.20921574 -3.2284802 0 1283700 -3.2284803 -3.2284803 -0.0052965517 0.00048394881 -0.010378651 -0.0059949525 -3.2284803 0 1283800 -3.2284803 -3.2284803 -0.0072203705 -0.024431614 0.017021455 -0.014250952 -3.2284803 0 1283900 -3.2284803 -3.2284803 0.00041325272 0.00044545088 0.00046414434 0.00033016293 -3.2284803 0 1284000 -3.2284803 -3.2284803 -7.3915145e-06 -5.9760475e-06 -1.1422075e-05 -4.7764211e-06 -3.2284803 0 1284015 -3.2284803 -3.2284803 -1.8464719e-09 -6.78411e-08 4.5976398e-08 1.6325286e-08 -3.2284803 0 Loop time of 7.80898 on 1 procs for 692 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 = -3.22836982443 -3.22848032644 -3.22848032644 Force two-norm initial, final = 0.0234258 4.58917e-09 Force max component initial, final = 0.0217422 8.88835e-10 Final line search alpha, max atom move = 0.5 4.44418e-10 Iterations, force evaluations = 692 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.942 | 6.942 | 6.942 | 0.0 | 88.90 Neigh | 0.037341 | 0.037341 | 0.037341 | 0.0 | 0.48 Comm | 0.21783 | 0.21783 | 0.21783 | 0.0 | 2.79 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.018554 | 0.018554 | 0.018554 | 0.0 | 0.24 Other | | 0.593 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24998 ave 24998 max 24998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24998 Ave neighs/atom = 215.5 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 : 1284015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284015 -3.2299976 -3.2299976 -4.6151195 3.4838109 -3.4925634 -13.836606 -3.2299976 0 1284100 -3.2300882 -3.2300882 -0.21455003 -0.79618485 0.11566931 0.036865437 -3.2300882 0 1284200 -3.2300907 -3.2300907 -0.0053071875 0.076772925 0.099189357 -0.19188384 -3.2300907 0 1284300 -3.2300909 -3.2300909 0.019146952 0.045296775 -0.019430413 0.031574494 -3.2300909 0 1284400 -3.2300909 -3.2300909 0.017007708 0.029678089 -0.029435198 0.050780234 -3.2300909 0 1284500 -3.2300909 -3.2300909 0.00017214831 -0.0063173061 -0.0053159157 0.012149667 -3.2300909 0 1284600 -3.2300909 -3.2300909 -0.00043541982 -0.0014691284 -0.00028029158 0.00044316056 -3.2300909 0 1284700 -3.2300909 -3.2300909 -2.5356035e-05 -2.0799631e-05 -4.0740192e-05 -1.4528283e-05 -3.2300909 0 1284722 -3.2300909 -3.2300909 2.8358151e-07 2.0115385e-07 5.3520832e-07 1.1438236e-07 -3.2300909 0 Loop time of 8.0581 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 = -3.22999760272 -3.23009091432 -3.23009091432 Force two-norm initial, final = 0.0218439 3.79085e-08 Force max component initial, final = 0.0199342 7.97365e-09 Final line search alpha, max atom move = 0.5 3.98682e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2002 | 7.2002 | 7.2002 | 0.0 | 89.35 Neigh | 0.019434 | 0.019434 | 0.019434 | 0.0 | 0.24 Comm | 0.15646 | 0.15646 | 0.15646 | 0.0 | 1.94 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.018021 | 0.018021 | 0.018021 | 0.0 | 0.22 Other | | 0.6637 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25012 ave 25012 max 25012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25012 Ave neighs/atom = 215.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284722 -3.2312445 -3.2312445 -3.3966519 3.6806065 -3.5296687 -10.340894 -3.2312445 0 1284800 -3.2312943 -3.2312943 -0.42400219 -0.93483207 0.075920138 -0.41309464 -3.2312943 0 1284900 -3.2312964 -3.2312964 0.043762572 0.11612546 0.29950522 -0.28434296 -3.2312964 0 1285000 -3.2312967 -3.2312967 0.030773712 0.056524883 0.015865418 0.019930835 -3.2312967 0 1285100 -3.2312967 -3.2312967 0.0099826541 0.01718089 0.016499802 -0.0037327289 -3.2312967 0 1285200 -3.2312967 -3.2312967 -0.0043272088 -0.0032380857 -0.010924505 0.0011809645 -3.2312967 0 1285300 -3.2312967 -3.2312967 0.0037962182 0.0083325095 0.0029438313 0.0001123138 -3.2312967 0 1285400 -3.2312967 -3.2312967 -0.0018365228 -0.0028240646 -0.0028513329 0.0001658291 -3.2312967 0 1285500 -3.2312967 -3.2312967 0.0018595181 0.00091710085 0.0019327959 0.0027286574 -3.2312967 0 1285600 -3.2312967 -3.2312967 -2.789978e-05 -2.8667948e-05 -1.9336885e-05 -3.5694508e-05 -3.2312967 0 1285700 -3.2312967 -3.2312967 1.1081047e-05 1.00893e-05 7.2870586e-06 1.5866782e-05 -3.2312967 0 1285786 -3.2312967 -3.2312967 2.1952486e-08 -6.4640194e-08 -5.9848609e-08 1.9034626e-07 -3.2312967 0 Loop time of 12.0174 on 1 procs for 1064 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 = -3.23124446975 -3.23129668252 -3.23129668252 Force two-norm initial, final = 0.0171013 5.40843e-10 Force max component initial, final = 0.0148938 2.74169e-10 Final line search alpha, max atom move = 0.5 1.37085e-10 Iterations, force evaluations = 1064 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.869 | 10.869 | 10.869 | 0.0 | 90.44 Neigh | 0.035765 | 0.035765 | 0.035765 | 0.0 | 0.30 Comm | 0.31797 | 0.31797 | 0.31797 | 0.0 | 2.65 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.035049 | 0.035049 | 0.035049 | 0.0 | 0.29 Other | | 0.7596 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285786 -3.2317817 -3.2317817 -1.3440637 3.5569991 -3.2557346 -4.3334557 -3.2317817 0 1285800 -3.2317902 -3.2317902 0.023793323 -0.022922514 0.11271848 -0.018415996 -3.2317902 0 1285900 -3.2317913 -3.2317913 0.0064658666 0.0065299681 0.019077803 -0.0062101712 -3.2317913 0 1286000 -3.2317913 -3.2317913 -0.001006152 -0.0010441402 0.0094309723 -0.011405288 -3.2317913 0 1286100 -3.2317913 -3.2317913 -0.0030042642 -0.0033238223 0.0011622104 -0.0068511807 -3.2317913 0 1286200 -3.2317913 -3.2317913 1.1422933e-05 -0.00078068885 -0.00026475295 0.0010797106 -3.2317913 0 1286235 -3.2317913 -3.2317913 -0.00054562096 -0.00058773049 -0.0007426654 -0.00030646698 -3.2317913 0 Loop time of 5.04574 on 1 procs for 449 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 = -3.23178172251 -3.23179132002 -3.23179132002 Force two-norm initial, final = 0.00949362 1.43794e-06 Force max component initial, final = 0.00624014 1.06949e-06 Final line search alpha, max atom move = 1 1.06949e-06 Iterations, force evaluations = 449 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5645 | 4.5645 | 4.5645 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10583 | 0.10583 | 0.10583 | 0.0 | 2.10 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.02 Other | | 0.3742 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 1286235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286235 -3.231354 -3.231354 1.4087989 3.0738925 -2.6258895 3.7783938 -3.231354 0 1286300 -3.2313606 -3.2313606 0.021666973 0.12699977 0.23633018 -0.29832903 -3.2313606 0 1286400 -3.2313607 -3.2313607 -0.0080625903 -0.031652036 -0.021204654 0.028668919 -3.2313607 0 1286500 -3.2313607 -3.2313607 0.01300233 0.022829218 0.023033304 -0.006855531 -3.2313607 0 1286600 -3.2313607 -3.2313607 -0.0045420612 -0.00064931464 -0.0093413294 -0.0036355394 -3.2313607 0 1286700 -3.2313607 -3.2313607 -0.00060497643 -0.00095999575 -0.0011793216 0.00032438806 -3.2313607 0 1286753 -3.2313607 -3.2313607 -8.2700009e-07 1.4721445e-06 -2.3975487e-06 -1.555596e-06 -3.2313607 0 Loop time of 5.82764 on 1 procs for 518 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 = -3.23135398534 -3.23136072562 -3.23136072562 Force two-norm initial, final = 0.00810779 5.75747e-09 Force max component initial, final = 0.00544044 3.45279e-09 Final line search alpha, max atom move = 0.5 1.72639e-09 Iterations, force evaluations = 518 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2603 | 5.2603 | 5.2603 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14108 | 0.14108 | 0.14108 | 0.0 | 2.42 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.02 Other | | 0.4248 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 1286753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286753 -3.2299318 -3.2299318 4.3361198 2.2231661 -1.7494664 12.53466 -3.2299318 0 1286800 -3.2299968 -3.2299968 0.64461353 0.26067575 0.99171203 0.68145281 -3.2299968 0 1286900 -3.2299995 -3.2299995 0.084463605 0.36546256 0.2149783 -0.32705005 -3.2299995 0 1287000 -3.2299999 -3.2299999 -0.078113993 -0.13738078 -0.067913623 -0.029047578 -3.2299999 0 1287100 -3.2299999 -3.2299999 0.01829296 0.028749643 -0.0054984188 0.031627657 -3.2299999 0 1287200 -3.23 -3.23 -0.032958544 -0.050755752 -0.048658196 0.00053831528 -3.23 0 1287300 -3.23 -3.23 0.00026296527 0.0011883603 0.00019845768 -0.00059792211 -3.23 0 1287400 -3.23 -3.23 -2.6741674e-05 0.00015749027 -0.0010331794 0.00079546413 -3.23 0 1287457 -3.23 -3.23 -4.66888e-06 3.1406074e-05 -4.8490403e-05 3.0776884e-06 -3.23 0 Loop time of 7.9962 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 = -3.22993181769 -3.22999996399 -3.22999996399 Force two-norm initial, final = 0.0191634 1.83315e-07 Force max component initial, final = 0.0180498 6.98454e-08 Final line search alpha, max atom move = 0.5 3.49227e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3446 | 7.3446 | 7.3446 | 0.0 | 91.85 Neigh | 0.021057 | 0.021057 | 0.021057 | 0.0 | 0.26 Comm | 0.13551 | 0.13551 | 0.13551 | 0.0 | 1.69 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 0.02 Other | | 0.4931 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287457 -3.2277555 -3.2277555 6.7928515 1.1628657 -0.84646673 20.062155 -3.2277555 0 1287500 -3.2279138 -3.2279138 0.046563839 1.6491617 0.15385256 -1.6633228 -3.2279138 0 1287600 -3.2279219 -3.2279219 0.035419296 -0.13163285 0.046139057 0.19175168 -3.2279219 0 1287700 -3.2279228 -3.2279228 0.072895425 0.19799236 0.026173724 -0.0054798071 -3.2279228 0 1287800 -3.227923 -3.227923 -0.0098057025 0.014373985 -0.036546694 -0.0072443983 -3.227923 0 1287900 -3.227923 -3.227923 -0.0021426327 -0.0012308057 -0.0065523514 0.0013552589 -3.227923 0 1288000 -3.227923 -3.227923 -0.0029957614 -0.0043458017 -0.0038373621 -0.00080412038 -3.227923 0 1288100 -3.227923 -3.227923 -0.00054594098 -0.00082374597 -0.00036385328 -0.00045022367 -3.227923 0 1288200 -3.227923 -3.227923 -1.1241235e-05 7.1499256e-05 3.000018e-05 -0.00013522314 -3.227923 0 1288300 -3.227923 -3.227923 1.7977087e-06 5.9633395e-06 -3.6344272e-07 -2.0677058e-07 -3.227923 0 1288400 -3.227923 -3.227923 9.9766634e-07 8.8045379e-07 1.1861152e-06 9.2643003e-07 -3.227923 0 1288474 -3.227923 -3.227923 1.4958147e-06 8.6740931e-07 2.2641035e-06 1.3559313e-06 -3.227923 0 Loop time of 11.445 on 1 procs for 1017 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 = -3.22775551066 -3.22792298079 -3.22792298079 Force two-norm initial, final = 0.0300327 4.03108e-09 Force max component initial, final = 0.028896 3.26224e-09 Final line search alpha, max atom move = 1 3.26224e-09 Iterations, force evaluations = 1017 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9461 | 9.9461 | 9.9461 | 0.0 | 86.90 Neigh | 0.037249 | 0.037249 | 0.037249 | 0.0 | 0.33 Comm | 0.28515 | 0.28515 | 0.28515 | 0.0 | 2.49 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.0023184 | 0.0023184 | 0.0023184 | 0.0 | 0.02 Other | | 1.174 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288474 -3.2252004 -3.2252004 8.3422745 0.15680282 -0.10474255 24.974763 -3.2252004 0 1288500 -3.2254296 -3.2254296 0.67027573 0.11669271 1.1418764 0.7522581 -3.2254296 0 1288600 -3.2254517 -3.2254517 -0.20313821 -0.039844042 -0.44533298 -0.1242376 -3.2254517 0 1288700 -3.2254519 -3.2254519 -0.020400087 -0.028124205 -0.0020756807 -0.031000375 -3.2254519 0 1288800 -3.2254519 -3.2254519 -0.0013917944 0.00073083074 -0.0033950504 -0.0015111637 -3.2254519 0 1288900 -3.2254519 -3.2254519 7.5899758e-05 6.091289e-05 -0.00026209402 0.0004288804 -3.2254519 0 1289000 -3.2254519 -3.2254519 1.1869263e-05 1.1900051e-05 1.6403234e-05 7.3045035e-06 -3.2254519 0 1289081 -3.2254519 -3.2254519 -3.6150732e-08 7.1348393e-08 -4.4359574e-07 2.6379515e-07 -3.2254519 0 Loop time of 6.82558 on 1 procs for 607 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 = -3.2252004279 -3.22545191957 -3.22545191957 Force two-norm initial, final = 0.0372815 7.53428e-10 Force max component initial, final = 0.0359851 6.39433e-10 Final line search alpha, max atom move = 1 6.39433e-10 Iterations, force evaluations = 607 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2171 | 6.2171 | 6.2171 | 0.0 | 91.09 Neigh | 0.037248 | 0.037248 | 0.037248 | 0.0 | 0.55 Comm | 0.17862 | 0.17862 | 0.17862 | 0.0 | 2.62 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.02 Other | | 0.3909 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24950 ave 24950 max 24950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24950 Ave neighs/atom = 215.086 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289081 -3.2225993 -3.2225993 8.9107449 -0.64019383 0.38421995 26.988209 -3.2225993 0 1289100 -3.2228536 -3.2228536 -1.655518 -2.0652321 -7.3857432 4.4844214 -3.2228536 0 1289200 -3.2228844 -3.2228844 0.39660199 0.72355499 0.20967126 0.25657972 -3.2228844 0 1289300 -3.2228861 -3.2228861 -0.11996973 -0.34505345 0.083933203 -0.098788936 -3.2228861 0 1289400 -3.2228869 -3.2228869 0.065195507 0.071512369 0.029733153 0.094341 -3.2228869 0 1289500 -3.2228873 -3.2228873 0.0022811873 0.0089716702 -0.023496447 0.021368339 -3.2228873 0 1289600 -3.2228873 -3.2228873 -0.0063284146 -0.010562573 -0.0081019272 -0.00032074323 -3.2228873 0 1289700 -3.2228873 -3.2228873 -8.1198114e-05 -0.002223934 0.0038714369 -0.0018910972 -3.2228873 0 1289800 -3.2228873 -3.2228873 0.0010807327 0.00051746659 0.0015595824 0.001165149 -3.2228873 0 1289900 -3.2228873 -3.2228873 -7.6977284e-05 -0.00014418073 -1.4458987e-05 -7.2292133e-05 -3.2228873 0 1290000 -3.2228873 -3.2228873 0.00012601819 0.00023342735 0.00014577233 -1.1451235e-06 -3.2228873 0 1290100 -3.2228873 -3.2228873 -1.2859975e-05 -1.7084097e-05 -7.4275931e-06 -1.4068234e-05 -3.2228873 0 1290138 -3.2228873 -3.2228873 5.1741781e-10 -1.1619632e-08 -1.8256513e-09 1.4997537e-08 -3.2228873 0 Loop time of 11.9205 on 1 procs for 1057 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 = -3.2225993136 -3.22288727702 -3.22288727702 Force two-norm initial, final = 0.0402798 8.47629e-10 Force max component initial, final = 0.0389045 2.07208e-10 Final line search alpha, max atom move = 0.5 1.03604e-10 Iterations, force evaluations = 1057 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.621 | 10.621 | 10.621 | 0.0 | 89.10 Neigh | 0.025836 | 0.025836 | 0.025836 | 0.0 | 0.22 Comm | 0.32954 | 0.32954 | 0.32954 | 0.0 | 2.76 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.0025113 | 0.0025113 | 0.0025113 | 0.0 | 0.02 Other | | 0.9408 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 1290138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290138 -3.2201651 -3.2201651 8.7014472 -1.1418126 0.64258722 26.603567 -3.2201651 0 1290200 -3.2204351 -3.2204351 0.28991329 0.51672688 -0.26064944 0.61366243 -3.2204351 0 1290300 -3.2204399 -3.2204399 -0.011073642 0.31983014 0.053344168 -0.40639524 -3.2204399 0 1290400 -3.2204414 -3.2204414 -0.17209189 0.17214536 -0.42037488 -0.26804616 -3.2204414 0 1290500 -3.2204425 -3.2204425 -0.29343421 -0.45108807 -0.059251571 -0.369963 -3.2204425 0 1290600 -3.220443 -3.220443 0.032797083 -0.044144056 0.050963768 0.091571536 -3.220443 0 1290700 -3.220443 -3.220443 -0.0027953166 -0.0072401591 0.011458446 -0.012604236 -3.220443 0 1290800 -3.220443 -3.220443 6.0253781e-05 -0.0011353763 -0.00052344015 0.0018395778 -3.220443 0 1290900 -3.220443 -3.220443 -0.0041648279 -0.0056428296 -0.0039535579 -0.0028980964 -3.220443 0 1291000 -3.220443 -3.220443 -0.00043859868 -0.00035744993 -0.00053801242 -0.0004203337 -3.220443 0 1291100 -3.220443 -3.220443 -3.0630784e-05 -5.2390447e-06 -5.2791864e-05 -3.3861444e-05 -3.220443 0 1291200 -3.220443 -3.220443 8.6892353e-07 2.3627607e-06 8.2861947e-07 -5.8460961e-07 -3.220443 0 1291300 -3.220443 -3.220443 3.2673575e-07 -2.328349e-09 5.5629437e-07 4.2624122e-07 -3.220443 0 1291386 -3.220443 -3.220443 -3.8777608e-09 -3.551798e-09 2.1611435e-10 -8.2975986e-09 -3.220443 0 Loop time of 14.1193 on 1 procs for 1248 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 = -3.22016507041 -3.22044302408 -3.22044302408 Force two-norm initial, final = 0.0397192 1.37411e-11 Force max component initial, final = 0.0383702 1.19671e-11 Final line search alpha, max atom move = 1 1.19671e-11 Iterations, force evaluations = 1248 2489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.478 | 12.478 | 12.478 | 0.0 | 88.38 Neigh | 0.01946 | 0.01946 | 0.01946 | 0.0 | 0.14 Comm | 0.36904 | 0.36904 | 0.36904 | 0.0 | 2.61 Output | 0.016804 | 0.016804 | 0.016804 | 0.0 | 0.12 Modify | 0.035674 | 0.035674 | 0.035674 | 0.0 | 0.25 Other | | 1.2 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291386 -3.2180037 -3.2180037 8.0122719 -1.3641094 0.7317587 24.669167 -3.2180037 0 1291400 -3.218208 -3.218208 -2.9167307 -1.4159945 -4.0884641 -3.2457334 -3.218208 0 1291500 -3.2182407 -3.2182407 -0.62277839 -0.40019723 -0.72749331 -0.74064463 -3.2182407 0 1291600 -3.2182419 -3.2182419 -0.063607349 0.14812573 -0.058164268 -0.28078351 -3.2182419 0 1291700 -3.2182426 -3.2182426 0.04643693 0.22123263 0.035310963 -0.11723281 -3.2182426 0 1291800 -3.2182429 -3.2182429 -0.01126112 0.0052815929 0.010752524 -0.049817478 -3.2182429 0 1291900 -3.2182429 -3.2182429 -2.7182066e-05 8.0149309e-06 -0.000352032 0.00026247087 -3.2182429 0 1292000 -3.2182429 -3.2182429 -1.146616e-05 -1.0373067e-05 2.6583931e-05 -5.0609343e-05 -3.2182429 0 1292021 -3.2182429 -3.2182429 5.0346062e-05 -3.9826191e-05 0.00011115595 7.9708428e-05 -3.2182429 0 Loop time of 7.21847 on 1 procs for 635 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21800369398 -3.21824292447 -3.21824292447 Force two-norm initial, final = 0.0368407 2.05904e-07 Force max component initial, final = 0.0355994 1.6048e-07 Final line search alpha, max atom move = 1 1.6048e-07 Iterations, force evaluations = 635 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4663 | 6.4663 | 6.4663 | 0.0 | 89.58 Neigh | 0.021073 | 0.021073 | 0.021073 | 0.0 | 0.29 Comm | 0.13169 | 0.13169 | 0.13169 | 0.0 | 1.82 Output | 0.016504 | 0.016504 | 0.016504 | 0.0 | 0.23 Modify | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.02 Other | | 0.5814 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292021 -3.2161548 -3.2161548 7.0348065 -1.4086842 0.72116202 21.791941 -3.2161548 0 1292100 -3.2163426 -3.2163426 -0.14827836 -0.39823585 -0.15835548 0.11175626 -3.2163426 0 1292200 -3.2163432 -3.2163432 -0.13031224 -0.084959292 -0.058726502 -0.24725093 -3.2163432 0 1292300 -3.2163433 -3.2163433 0.0099890188 0.021991436 0.021622633 -0.013647012 -3.2163433 0 1292400 -3.2163433 -3.2163433 0.00034188443 0.0012430014 0.00099019929 -0.0012075475 -3.2163433 0 1292500 -3.2163433 -3.2163433 -0.0027142405 -0.0038761904 -0.0021108615 -0.0021556698 -3.2163433 0 1292600 -3.2163433 -3.2163433 7.2484134e-07 -3.548568e-06 7.2286041e-07 5.0002316e-06 -3.2163433 0 1292700 -3.2163433 -3.2163433 1.0330145e-06 1.9452699e-06 2.3090184e-06 -1.1552448e-06 -3.2163433 0 1292730 -3.2163433 -3.2163433 -8.3160201e-09 -6.0886531e-09 -2.2121259e-08 3.261852e-09 -3.2163433 0 Loop time of 7.95896 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 = -3.2161547886 -3.21634328803 -3.21634328803 Force two-norm initial, final = 0.0325547 2.49981e-10 Force max component initial, final = 0.0314638 5.12745e-11 Final line search alpha, max atom move = 0.5 2.56372e-11 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2201 | 7.2201 | 7.2201 | 0.0 | 90.72 Neigh | 0.022599 | 0.022599 | 0.022599 | 0.0 | 0.28 Comm | 0.1556 | 0.1556 | 0.1556 | 0.0 | 1.96 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0017211 | 0.0017211 | 0.0017211 | 0.0 | 0.02 Other | | 0.5587 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292730 -3.2146215 -3.2146215 5.9421233 -1.3123584 0.63840234 18.500326 -3.2146215 0 1292800 -3.2147573 -3.2147573 -0.16820124 -0.37380219 0.052050598 -0.18285213 -3.2147573 0 1292900 -3.2147591 -3.2147591 -0.056861538 0.095770128 -0.19983763 -0.066517111 -3.2147591 0 1293000 -3.2147592 -3.2147592 -0.0050082586 -0.0095448371 0.0013292559 -0.0068091946 -3.2147592 0 1293100 -3.2147592 -3.2147592 0.0022299166 0.0031622498 0.0014775307 0.0020499693 -3.2147592 0 1293200 -3.2147592 -3.2147592 0.0015829059 0.00080928975 0.0011235183 0.0028159096 -3.2147592 0 1293300 -3.2147592 -3.2147592 0.00071363331 -1.8397603e-05 0.0014784119 0.00068088559 -3.2147592 0 1293400 -3.2147592 -3.2147592 0.00053827278 0.00071640657 0.00090290851 -4.4967263e-06 -3.2147592 0 1293482 -3.2147592 -3.2147592 6.0180841e-05 0.00014236571 6.8427756e-05 -3.0250943e-05 -3.2147592 0 Loop time of 8.44912 on 1 procs for 752 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 = -3.21462146062 -3.21475917762 -3.21475917762 Force two-norm initial, final = 0.0276432 2.60135e-07 Force max component initial, final = 0.026724 2.05744e-07 Final line search alpha, max atom move = 0.5 1.02872e-07 Iterations, force evaluations = 752 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6292 | 7.6292 | 7.6292 | 0.0 | 90.30 Neigh | 0.020999 | 0.020999 | 0.020999 | 0.0 | 0.25 Comm | 0.089217 | 0.089217 | 0.089217 | 0.0 | 1.06 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.018021 | 0.018021 | 0.018021 | 0.0 | 0.21 Other | | 0.6914 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293482 -3.2133919 -3.2133919 4.8307302 -1.1247942 0.53496179 15.082023 -3.2133919 0 1293500 -3.213473 -3.213473 -3.8748434 -3.7116495 -3.5086056 -4.404275 -3.213473 0 1293600 -3.2134848 -3.2134848 0.035510913 -0.068026193 0.051781018 0.12277791 -3.2134848 0 1293700 -3.2134849 -3.2134849 0.046119118 0.0050335346 0.033537443 0.099786375 -3.2134849 0 1293800 -3.2134849 -3.2134849 0.00054965453 0.0013294033 0.0017623771 -0.0014428169 -3.2134849 0 1293900 -3.2134849 -3.2134849 1.8768937e-05 3.2355788e-06 2.6996326e-06 5.03716e-05 -3.2134849 0 1294000 -3.2134849 -3.2134849 3.1585383e-05 7.8338431e-05 4.0520109e-05 -2.4102389e-05 -3.2134849 0 1294028 -3.2134849 -3.2134849 1.7938097e-05 3.3836342e-05 1.6388376e-05 3.5895732e-06 -3.2134849 0 Loop time of 6.14492 on 1 procs for 546 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 = -3.21339186516 -3.213484869 -3.213484869 Force two-norm initial, final = 0.0225378 5.88491e-08 Force max component initial, final = 0.0217954 4.89163e-08 Final line search alpha, max atom move = 1 4.89163e-08 Iterations, force evaluations = 546 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4747 | 5.4747 | 5.4747 | 0.0 | 89.09 Neigh | 0.004811 | 0.004811 | 0.004811 | 0.0 | 0.08 Comm | 0.20859 | 0.20859 | 0.20859 | 0.0 | 3.39 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.02 Other | | 0.4553 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294028 -3.2124488 -3.2124488 3.7375235 -0.906258 0.41942956 11.699399 -3.2124488 0 1294100 -3.2125048 -3.2125048 0.074922842 0.29412914 -0.054913801 -0.014446816 -3.2125048 0 1294200 -3.2125057 -3.2125057 0.041940166 -0.049056385 0.09345877 0.081418112 -3.2125057 0 1294300 -3.2125057 -3.2125057 0.0091762981 0.020767947 -0.0035511345 0.010312082 -3.2125057 0 1294400 -3.2125057 -3.2125057 3.5200276e-05 -0.00035702102 0.0013435688 -0.00088094695 -3.2125057 0 1294500 -3.2125057 -3.2125057 0.00042896249 0.00027736078 -0.00015405029 0.001163577 -3.2125057 0 1294600 -3.2125057 -3.2125057 -7.4530672e-05 -0.00036098407 -0.00023371199 0.00037110404 -3.2125057 0 1294700 -3.2125057 -3.2125057 -2.3356041e-05 -0.00018192126 7.4747207e-06 0.00010437841 -3.2125057 0 1294735 -3.2125057 -3.2125057 2.5614046e-06 1.743514e-06 4.2086854e-06 1.7320146e-06 -3.2125057 0 Loop time of 7.93779 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 = -3.21244881427 -3.21250568611 -3.21250568611 Force two-norm initial, final = 0.0174835 1.23084e-07 Force max component initial, final = 0.0169131 3.22144e-08 Final line search alpha, max atom move = 0.5 1.61072e-08 Iterations, force evaluations = 707 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1681 | 7.1681 | 7.1681 | 0.0 | 90.30 Neigh | 0.019463 | 0.019463 | 0.019463 | 0.0 | 0.25 Comm | 0.18564 | 0.18564 | 0.18564 | 0.0 | 2.34 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.017874 | 0.017874 | 0.017874 | 0.0 | 0.23 Other | | 0.5464 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294735 -3.2117757 -3.2117757 2.6838567 -0.65435872 0.30268233 8.4032466 -3.2117757 0 1294800 -3.211805 -3.211805 0.20882291 0.23783243 0.18925365 0.19938266 -3.211805 0 1294900 -3.2118055 -3.2118055 -0.014797774 -0.023843787 -0.014086352 -0.0064631833 -3.2118055 0 1295000 -3.2118055 -3.2118055 0.015826837 0.017675193 0.015776223 0.014029094 -3.2118055 0 1295028 -3.2118055 -3.2118055 0.0005044321 0.00062928693 0.00042588973 0.00045811963 -3.2118055 0 Loop time of 3.32464 on 1 procs for 293 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 = -3.21177569456 -3.21180554032 -3.21180554032 Force two-norm initial, final = 0.0125564 1.50068e-06 Force max component initial, final = 0.0121515 9.10175e-07 Final line search alpha, max atom move = 1 9.10175e-07 Iterations, force evaluations = 293 585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9807 | 2.9807 | 2.9807 | 0.0 | 89.65 Neigh | 0.035683 | 0.035683 | 0.035683 | 0.0 | 1.07 Comm | 0.097131 | 0.097131 | 0.097131 | 0.0 | 2.92 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.02 Other | | 0.2103 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295028 -3.2113588 -3.2113588 1.6660867 -0.41110503 0.18879686 5.2205684 -3.2113588 0 1295100 -3.2113705 -3.2113705 0.034285309 -0.14049866 0.053306579 0.19004801 -3.2113705 0 1295200 -3.2113705 -3.2113705 0.0067816589 0.0081567203 0.01053795 0.0016503062 -3.2113705 0 1295300 -3.2113705 -3.2113705 -9.2735069e-06 0.00030571378 8.3737359e-05 -0.00041727166 -3.2113705 0 1295383 -3.2113705 -3.2113705 -3.0283724e-08 2.5149969e-06 -2.269965e-06 -3.3588306e-07 -3.2113705 0 Loop time of 3.98091 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 = -3.21135879565 -3.21137052135 -3.21137052135 Force two-norm initial, final = 0.00780006 4.06703e-08 Force max component initial, final = 0.00755075 9.37821e-09 Final line search alpha, max atom move = 0.5 4.68911e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5745 | 3.5745 | 3.5745 | 0.0 | 89.79 Neigh | 0.0020738 | 0.0020738 | 0.0020738 | 0.0 | 0.05 Comm | 0.083903 | 0.083903 | 0.083903 | 0.0 | 2.11 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.021152 | 0.021152 | 0.021152 | 0.0 | 0.53 Other | | 0.2992 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295383 -3.2111893 -3.2111893 0.68071749 -0.16259175 0.073084437 2.1316598 -3.2111893 0 1295400 -3.211191 -3.211191 0.2590674 0.95725266 -0.077825804 -0.10222465 -3.211191 0 1295500 -3.2111913 -3.2111913 0.007154018 8.7521164e-05 0.014036134 0.0073383987 -3.2111913 0 1295600 -3.2111913 -3.2111913 0.0017936049 -0.00087129615 0.0038238599 0.0024282509 -3.2111913 0 1295700 -3.2111913 -3.2111913 -0.00080453225 3.5918756e-05 -0.0015670098 -0.00088250566 -3.2111913 0 1295800 -3.2111913 -3.2111913 -0.00047935729 -0.00052893148 -0.00068254973 -0.00022659066 -3.2111913 0 1295836 -3.2111913 -3.2111913 0.00012909586 9.4765727e-05 -4.5789791e-05 0.00033831164 -3.2111913 0 Loop time of 5.04757 on 1 procs for 453 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 = -3.21118933436 -3.21119132709 -3.21119132709 Force two-norm initial, final = 0.00318441 5.16844e-07 Force max component initial, final = 0.00308353 4.89382e-07 Final line search alpha, max atom move = 1 4.89382e-07 Iterations, force evaluations = 453 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5583 | 4.5583 | 4.5583 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17036 | 0.17036 | 0.17036 | 0.0 | 3.37 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.02 Other | | 0.3177 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295836 -3.2112635 -3.2112635 -0.27123512 0.072918013 -0.032638974 -0.85398438 -3.2112635 0 1295900 -3.2112638 -3.2112638 0.045035946 0.062936515 0.057281904 0.014889417 -3.2112638 0 1296000 -3.2112638 -3.2112638 0.0034018066 -0.027907944 0.043744393 -0.0056310289 -3.2112638 0 1296100 -3.2112638 -3.2112638 -0.0026342548 -0.0027701428 -0.0030416215 -0.0020910001 -3.2112638 0 1296200 -3.2112638 -3.2112638 -0.00023169132 -0.0011607256 -0.00054394611 0.0010095977 -3.2112638 0 1296300 -3.2112638 -3.2112638 0.0022627842 0.0017138434 0.0018551369 0.0032193724 -3.2112638 0 1296400 -3.2112638 -3.2112638 8.5737219e-05 0.00039733354 0.0001786689 -0.00031879078 -3.2112638 0 1296500 -3.2112638 -3.2112638 -7.978245e-05 -6.1578667e-05 -6.2631986e-05 -0.0001151367 -3.2112638 0 1296542 -3.2112638 -3.2112638 -6.2215868e-08 -2.3274736e-08 -1.3296013e-07 -3.0412734e-08 -3.2112638 0 Loop time of 7.91395 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 = -3.21126347115 -3.21126379565 -3.21126379565 Force two-norm initial, final = 0.0012766 1.35699e-08 Force max component initial, final = 0.00123539 3.114e-09 Final line search alpha, max atom move = 0.5 1.557e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0924 | 7.0924 | 7.0924 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1519 | 0.1519 | 0.1519 | 0.0 | 1.92 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0016961 | 0.0016961 | 0.0016961 | 0.0 | 0.02 Other | | 0.6676 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296542 -3.2115834 -3.2115834 -1.204103 0.29086593 -0.13237801 -3.7707969 -3.2115834 0 1296600 -3.2115898 -3.2115898 0.038735192 0.065903538 0.037015132 0.013286906 -3.2115898 0 1296700 -3.2115898 -3.2115898 -0.0028940966 0.0027210515 -0.0028353345 -0.0085680067 -3.2115898 0 1296800 -3.2115898 -3.2115898 -0.0045817637 -0.0039413446 -0.01144237 0.0016384231 -3.2115898 0 1296900 -3.2115898 -3.2115898 -0.0060498916 -0.0070850469 -0.0089410898 -0.0021235381 -3.2115898 0 1297000 -3.2115898 -3.2115898 -0.000444244 -0.0012494153 -1.2036585e-05 -7.1280091e-05 -3.2115898 0 1297100 -3.2115898 -3.2115898 -8.262733e-06 0.00033594137 -0.00043547071 7.4741141e-05 -3.2115898 0 1297194 -3.2115898 -3.2115898 -3.7419377e-06 7.9439324e-06 -1.3836177e-05 -5.3335683e-06 -3.2115898 0 Loop time of 7.24234 on 1 procs for 652 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 = -3.21158340595 -3.21158984807 -3.21158984807 Force two-norm initial, final = 0.00563307 2.54576e-08 Force max component initial, final = 0.00545478 2.00134e-08 Final line search alpha, max atom move = 1 2.00134e-08 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5083 | 6.5083 | 6.5083 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16421 | 0.16421 | 0.16421 | 0.0 | 2.27 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.034071 | 0.034071 | 0.034071 | 0.0 | 0.47 Other | | 0.5356 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297194 -3.2121563 -3.2121563 -2.1241425 0.50809911 -0.24330455 -6.637222 -3.2121563 0 1297200 -3.2121694 -3.2121694 -0.31949309 -0.23310501 -0.42347938 -0.30189486 -3.2121694 0 1297300 -3.2121761 -3.2121761 0.1607006 0.020984223 0.33000327 0.13111431 -3.2121761 0 1297400 -3.2121765 -3.2121765 -0.0087013128 0.026573714 -0.023615647 -0.029062006 -3.2121765 0 1297500 -3.2121766 -3.2121766 -0.0066823529 -0.018245367 0.0010993309 -0.0029010225 -3.2121766 0 1297600 -3.2121766 -3.2121766 0.011288832 0.011788537 0.010993205 0.011084754 -3.2121766 0 1297700 -3.2121766 -3.2121766 0.0085207985 0.013424891 0.002268777 0.0098687272 -3.2121766 0 1297800 -3.2121766 -3.2121766 0.0024318139 0.0045021194 -0.0021694307 0.0049627531 -3.2121766 0 1297900 -3.2121766 -3.2121766 7.9044762e-05 4.1163905e-05 9.3506941e-05 0.00010246344 -3.2121766 0 1298000 -3.2121766 -3.2121766 9.7747801e-05 9.2910185e-05 7.5981511e-05 0.00012435171 -3.2121766 0 1298100 -3.2121766 -3.2121766 -2.8159767e-08 5.0010134e-07 -4.0841713e-07 -1.7616351e-07 -3.2121766 0 1298200 -3.2121766 -3.2121766 -3.1765227e-08 -2.3369531e-08 -4.8280962e-08 -2.3645189e-08 -3.2121766 0 1298220 -3.2121766 -3.2121766 -1.7525018e-09 1.254348e-08 -2.1568845e-08 3.7678596e-09 -3.2121766 0 Loop time of 11.4565 on 1 procs for 1026 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21215626331 -3.21217655574 -3.21217655574 Force two-norm initial, final = 0.00991563 4.09773e-11 Force max component initial, final = 0.00960035 3.11931e-11 Final line search alpha, max atom move = 1 3.11931e-11 Iterations, force evaluations = 1026 2047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.461 | 10.461 | 10.461 | 0.0 | 91.31 Neigh | 0.001569 | 0.001569 | 0.001569 | 0.0 | 0.01 Comm | 0.18376 | 0.18376 | 0.18376 | 0.0 | 1.60 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.0023537 | 0.0023537 | 0.0023537 | 0.0 | 0.02 Other | | 0.8069 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298220 -3.212994 -3.212994 -3.0462391 0.68207954 -0.34580895 -9.4749878 -3.212994 0 1298300 -3.2130357 -3.2130357 0.1271188 0.76602893 -0.40664056 0.021968032 -3.2130357 0 1298400 -3.213036 -3.213036 -0.066774095 -0.10901053 -0.0086276584 -0.082684095 -3.213036 0 1298500 -3.213036 -3.213036 -3.6402526e-05 0.00031222054 -0.00083522707 0.00041379895 -3.213036 0 1298577 -3.213036 -3.213036 -3.4896108e-05 -2.7938735e-05 -6.3079862e-05 -1.3669727e-05 -3.213036 0 Loop time of 4.00287 on 1 procs for 357 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 = -3.21299398759 -3.21303596848 -3.21303596848 Force two-norm initial, final = 0.014151 1.12793e-07 Force max component initial, final = 0.0137026 9.12044e-08 Final line search alpha, max atom move = 1 9.12044e-08 Iterations, force evaluations = 357 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6123 | 3.6123 | 3.6123 | 0.0 | 90.24 Neigh | 0.017874 | 0.017874 | 0.017874 | 0.0 | 0.45 Comm | 0.15357 | 0.15357 | 0.15357 | 0.0 | 3.84 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.02 Other | | 0.2182 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298577 -3.2141122 -3.2141122 -3.9448427 0.86387283 -0.44173119 -12.25667 -3.2141122 0 1298600 -3.2141773 -3.2141773 1.1756329 0.036328088 -0.97376184 4.4643323 -3.2141773 0 1298700 -3.2141834 -3.2141834 0.027457243 -0.021214221 0.12192716 -0.01834121 -3.2141834 0 1298800 -3.2141835 -3.2141835 -0.032459427 -0.013804811 -0.065856397 -0.017717072 -3.2141835 0 1298900 -3.2141835 -3.2141835 0.018220333 0.0050883366 0.025233305 0.024339359 -3.2141835 0 1299000 -3.2141835 -3.2141835 4.7941602e-05 -0.00010204096 -0.00061687972 0.00086274549 -3.2141835 0 1299100 -3.2141835 -3.2141835 0.00014548087 0.0002592424 2.7829245e-05 0.00014937096 -3.2141835 0 1299185 -3.2141835 -3.2141835 -9.237783e-05 -5.817254e-05 -0.00015895856 -6.0002393e-05 -3.2141835 0 Loop time of 6.78466 on 1 procs for 608 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21411216082 -3.21418352071 -3.21418352071 Force two-norm initial, final = 0.0183057 2.63869e-07 Force max component initial, final = 0.017721 2.29759e-07 Final line search alpha, max atom move = 1 2.29759e-07 Iterations, force evaluations = 608 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0358 | 6.0358 | 6.0358 | 0.0 | 88.96 Neigh | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 0.02 Comm | 0.18286 | 0.18286 | 0.18286 | 0.0 | 2.70 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.02 Other | | 0.5629 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299185 -3.215527 -3.215527 -4.8420931 0.98447769 -0.5303067 -14.98045 -3.215527 0 1299200 -3.2156169 -3.2156169 2.4192375 1.9466922 0.7138643 4.5971561 -3.2156169 0 1299300 -3.2156336 -3.2156336 -0.066262586 -0.089031499 0.22480152 -0.33455778 -3.2156336 0 1299400 -3.215635 -3.215635 -0.065329383 -0.22608263 -0.042230155 0.072324634 -3.215635 0 1299500 -3.215635 -3.215635 0.020206283 0.014740827 0.028114161 0.01776386 -3.215635 0 1299600 -3.2156351 -3.2156351 0.0094361842 0.011741407 0.014044793 0.0025223531 -3.2156351 0 1299700 -3.2156351 -3.2156351 -0.00052344461 6.6669357e-06 -0.0010336003 -0.00054340042 -3.2156351 0 1299800 -3.2156351 -3.2156351 2.3494218e-05 -0.00021117283 0.00033618109 -5.452561e-05 -3.2156351 0 1299885 -3.2156351 -3.2156351 0.00022847606 0.0002753854 0.00025328414 0.00015675864 -3.2156351 0 Loop time of 7.82672 on 1 procs for 700 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21552695439 -3.2156350632 -3.2156350632 Force two-norm initial, final = 0.0223695 5.98733e-07 Force max component initial, final = 0.021652 3.9786e-07 Final line search alpha, max atom move = 1 3.9786e-07 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0214 | 7.0214 | 7.0214 | 0.0 | 89.71 Neigh | 0.017867 | 0.017867 | 0.017867 | 0.0 | 0.23 Comm | 0.15143 | 0.15143 | 0.15143 | 0.0 | 1.93 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.02 Other | | 0.6342 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299885 -3.2172506 -3.2172506 -5.698553 1.0660162 -0.59820534 -17.56347 -3.2172506 0 1299900 -3.2173737 -3.2173737 1.7874194 0.16579707 0.70321144 4.4932498 -3.2173737 0 1300000 -3.2173981 -3.2173981 -0.31991769 0.30629196 -0.86250754 -0.40353749 -3.2173981 0 1300100 -3.2174009 -3.2174009 -0.013543872 0.073935446 0.17784534 -0.2924124 -3.2174009 0 1300200 -3.2174011 -3.2174011 -0.0059588356 0.0716252 -0.096345341 0.0068436351 -3.2174011 0 1300300 -3.2174011 -3.2174011 -0.0092440577 -0.030801205 0.0012208361 0.0018481954 -3.2174011 0 1300400 -3.2174011 -3.2174011 -0.0019343251 -0.0094881736 0.010270163 -0.0065849647 -3.2174011 0 1300500 -3.2174011 -3.2174011 -0.00051947641 -0.00054700902 0.00083101026 -0.0018424305 -3.2174011 0 1300600 -3.2174011 -3.2174011 0.00057392689 0.0016307931 0.0018525907 -0.0017616031 -3.2174011 0 1300700 -3.2174011 -3.2174011 2.4272532e-05 3.2708654e-05 2.7019947e-05 1.3088997e-05 -3.2174011 0 1300800 -3.2174011 -3.2174011 -1.6394119e-05 -1.0416359e-05 -1.9004764e-05 -1.9761234e-05 -3.2174011 0 1300900 -3.2174011 -3.2174011 9.4448961e-08 -1.8968229e-07 -8.4217303e-07 1.3152022e-06 -3.2174011 0 1300953 -3.2174011 -3.2174011 5.3419772e-08 1.7732874e-07 5.7773995e-08 -7.4843424e-08 -3.2174011 0 Loop time of 12.0304 on 1 procs for 1068 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 = -3.21725057727 -3.2174011305 -3.2174011305 Force two-norm initial, final = 0.0262225 2.90692e-10 Force max component initial, final = 0.0253754 2.56073e-10 Final line search alpha, max atom move = 1 2.56073e-10 Iterations, force evaluations = 1068 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.733 | 10.733 | 10.733 | 0.0 | 89.22 Neigh | 0.035655 | 0.035655 | 0.035655 | 0.0 | 0.30 Comm | 0.34286 | 0.34286 | 0.34286 | 0.0 | 2.85 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.018908 | 0.018908 | 0.018908 | 0.0 | 0.16 Other | | 0.8994 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1300953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300953 -3.2192822 -3.2192822 -6.4871441 1.0555449 -0.63951507 -19.877462 -3.2192822 0 1301000 -3.219452 -3.219452 1.0594937 -0.8288898 2.6177442 1.3896266 -3.219452 0 1301100 -3.2194732 -3.2194732 0.25344492 -0.078574808 0.6462074 0.19270217 -3.2194732 0 1301200 -3.2194766 -3.2194766 0.14587648 0.25696445 0.46727469 -0.28660971 -3.2194766 0 1301300 -3.2194771 -3.2194771 0.043919027 0.11090402 0.11209821 -0.09124515 -3.2194771 0 1301400 -3.2194772 -3.2194772 0.01876021 -0.00014104151 0.063453819 -0.0070321461 -3.2194772 0 1301500 -3.2194772 -3.2194772 5.7532697e-05 -3.7234963e-05 -0.00039109141 0.00060092446 -3.2194772 0 1301600 -3.2194772 -3.2194772 3.8970008e-07 1.3253036e-05 -6.2259881e-06 -5.8579481e-06 -3.2194772 0 1301660 -3.2194772 -3.2194772 7.1613266e-08 5.6463756e-08 7.0101959e-08 8.8274085e-08 -3.2194772 0 Loop time of 7.95744 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 = -3.2192822411 -3.21947724007 -3.21947724007 Force two-norm initial, final = 0.0296702 2.23853e-09 Force max component initial, final = 0.0287056 4.41338e-10 Final line search alpha, max atom move = 0.5 2.20669e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1522 | 7.1522 | 7.1522 | 0.0 | 89.88 Neigh | 0.0051098 | 0.0051098 | 0.0051098 | 0.0 | 0.06 Comm | 0.27362 | 0.27362 | 0.27362 | 0.0 | 3.44 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.018023 | 0.018023 | 0.018023 | 0.0 | 0.23 Other | | 0.5082 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 1301660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301660 -3.2215933 -3.2215933 -7.1083524 0.9287249 -0.59799005 -21.655792 -3.2215933 0 1301700 -3.2218131 -3.2218131 0.36534988 0.2016122 -0.27861443 1.1730519 -3.2218131 0 1301800 -3.2218258 -3.2218258 -0.069388362 -0.083916186 -0.17231792 0.048069018 -3.2218258 0 1301900 -3.2218271 -3.2218271 0.020000274 0.016442861 0.012546011 0.031011952 -3.2218271 0 1302000 -3.2218272 -3.2218272 -0.0026606415 0.0016030251 0.0043736293 -0.013958579 -3.2218272 0 1302100 -3.2218272 -3.2218272 -0.0078143887 -0.015180934 -0.00076214327 -0.0075000892 -3.2218272 0 1302200 -3.2218272 -3.2218272 0.00052044665 0.0024311982 -0.0023857345 0.0015158762 -3.2218272 0 1302300 -3.2218272 -3.2218272 0.0024573419 0.0045332281 0.0020106747 0.00082812307 -3.2218272 0 1302400 -3.2218272 -3.2218272 -0.00015674523 0.00060447288 -0.00083977315 -0.00023493543 -3.2218272 0 1302451 -3.2218272 -3.2218272 0.00024696746 0.00016739712 -5.0061144e-05 0.0006235664 -3.2218272 0 Loop time of 8.85897 on 1 procs for 791 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 = -3.22159329383 -3.22182716363 -3.22182716363 Force two-norm initial, final = 0.0323162 9.36235e-07 Force max component initial, final = 0.0312579 9.00081e-07 Final line search alpha, max atom move = 1 9.00081e-07 Iterations, force evaluations = 791 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9518 | 7.9518 | 7.9518 | 0.0 | 89.76 Neigh | 0.040474 | 0.040474 | 0.040474 | 0.0 | 0.46 Comm | 0.1729 | 0.1729 | 0.1729 | 0.0 | 1.95 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0019116 | 0.0019116 | 0.0019116 | 0.0 | 0.02 Other | | 0.6915 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 10 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302451 -3.2241045 -3.2241045 -7.4456688 0.63250177 -0.45334977 -22.516159 -3.2241045 0 1302500 -3.2243381 -3.2243381 0.2904936 -1.6100327 1.6423342 0.83917929 -3.2243381 0 1302600 -3.2243579 -3.2243579 0.070736905 0.49450286 -0.41714927 0.13485712 -3.2243579 0 1302700 -3.224359 -3.224359 -0.011597456 -0.022865352 -0.052181306 0.04025429 -3.224359 0 1302800 -3.2243591 -3.2243591 0.040504496 -0.046786589 0.013409632 0.15489045 -3.2243591 0 1302900 -3.2243591 -3.2243591 0.0064023023 0.012792022 -0.0036604387 0.010075324 -3.2243591 0 1303000 -3.2243591 -3.2243591 0.00015627852 0.00026230074 0.00023443502 -2.7900199e-05 -3.2243591 0 1303006 -3.2243591 -3.2243591 -0.00016649647 -0.0001759413 -0.00014151465 -0.00018203346 -3.2243591 0 Loop time of 6.21457 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 = -3.22410447815 -3.22435912489 -3.22435912489 Force two-norm initial, final = 0.0335929 4.61287e-07 Force max component initial, final = 0.0324824 2.6262e-07 Final line search alpha, max atom move = 1 2.6262e-07 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5575 | 5.5575 | 5.5575 | 0.0 | 89.43 Neigh | 0.0061843 | 0.0061843 | 0.0061843 | 0.0 | 0.10 Comm | 0.17637 | 0.17637 | 0.17637 | 0.0 | 2.84 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.017601 | 0.017601 | 0.017601 | 0.0 | 0.28 Other | | 0.4566 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303006 -3.2266566 -3.2266566 -7.329467 0.11684048 -0.1421878 -21.963054 -3.2266566 0 1303100 -3.2268962 -3.2268962 0.21824042 0.22581258 0.17424631 0.25466238 -3.2268962 0 1303200 -3.2268991 -3.2268991 0.039788708 0.042765249 0.019958293 0.056642583 -3.2268991 0 1303300 -3.2268991 -3.2268991 0.027540124 0.028767851 0.047055462 0.0067970602 -3.2268991 0 1303400 -3.2268991 -3.2268991 2.3218541e-05 4.9916968e-06 2.930358e-05 3.5360345e-05 -3.2268991 0 1303500 -3.2268991 -3.2268991 -0.00015798724 -0.00024276764 0.00012511469 -0.00035630876 -3.2268991 0 1303513 -3.2268991 -3.2268991 3.3035298e-05 4.5560694e-05 -5.5426464e-06 5.9087848e-05 -3.2268991 0 Loop time of 5.59278 on 1 procs for 507 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22665662874 -3.22689911265 -3.22689911265 Force two-norm initial, final = 0.0327656 1.82535e-07 Force max component initial, final = 0.0316675 8.52022e-08 Final line search alpha, max atom move = 1 8.52022e-08 Iterations, force evaluations = 507 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0502 | 5.0502 | 5.0502 | 0.0 | 90.30 Neigh | 0.004662 | 0.004662 | 0.004662 | 0.0 | 0.08 Comm | 0.17351 | 0.17351 | 0.17351 | 0.0 | 3.10 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.01 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.02 Other | | 0.3628 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888 ave 4888 max 4888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303513 -3.2289921 -3.2289921 -6.5563583 -0.64957934 0.38370898 -19.403205 -3.2289921 0 1303600 -3.2291773 -3.2291773 0.33944933 -0.54741283 -0.087539481 1.6533003 -3.2291773 0 1303700 -3.2291793 -3.2291793 0.0060381289 0.027170021 0.03132947 -0.040385105 -3.2291793 0 1303800 -3.2291794 -3.2291794 -0.11644259 -0.13994195 -0.084268831 -0.125117 -3.2291794 0 1303900 -3.2291794 -3.2291794 0.0038330436 0.013700344 -0.011670253 0.0094690391 -3.2291794 0 1304000 -3.2291794 -3.2291794 -0.0069293783 -0.0082219074 -0.0056874255 -0.006878802 -3.2291794 0 1304100 -3.2291794 -3.2291794 0.0028776034 -0.00058287403 0.0083256173 0.00089006679 -3.2291794 0 1304200 -3.2291794 -3.2291794 0.00039729969 0.0011421555 -0.00071925365 0.00076899726 -3.2291794 0 1304219 -3.2291794 -3.2291794 -1.2389935e-06 5.5810959e-05 5.2889393e-05 -0.00011241733 -3.2291794 0 Loop time of 7.9998 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 = -3.22899206191 -3.22917939378 -3.22917939378 Force two-norm initial, final = 0.0289785 3.86103e-07 Force max component initial, final = 0.0279626 1.62022e-07 Final line search alpha, max atom move = 0.5 8.1011e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1658 | 7.1658 | 7.1658 | 0.0 | 89.57 Neigh | 0.039627 | 0.039627 | 0.039627 | 0.0 | 0.50 Comm | 0.15289 | 0.15289 | 0.15289 | 0.0 | 1.91 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0017285 | 0.0017285 | 0.0017285 | 0.0 | 0.02 Other | | 0.6395 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4968 ave 4968 max 4968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 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 : 1304219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304219 -3.2307738 -3.2307738 -4.923463 -1.5993404 1.1837159 -14.354765 -3.2307738 0 1304300 -3.2308732 -3.2308732 0.17256682 0.075910206 0.37353318 0.068257082 -3.2308732 0 1304400 -3.2308745 -3.2308745 0.0097796138 0.02153007 0.0092335084 -0.0014247369 -3.2308745 0 1304500 -3.2308745 -3.2308745 0.0019502007 0.005032982 -0.0025541002 0.0033717201 -3.2308745 0 1304600 -3.2308745 -3.2308745 0.0025775193 0.0051242616 0.0015311065 0.0010771897 -3.2308745 0 1304617 -3.2308745 -3.2308745 0.0010501817 0.00082227273 0.0013803899 0.00094788246 -3.2308745 0 Loop time of 4.45235 on 1 procs for 398 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 = -3.23077383787 -3.2308745457 -3.2308745457 Force two-norm initial, final = 0.0216259 2.71231e-06 Force max component initial, final = 0.0206785 1.98786e-06 Final line search alpha, max atom move = 1 1.98786e-06 Iterations, force evaluations = 398 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1272 | 4.1272 | 4.1272 | 0.0 | 92.70 Neigh | 0.017851 | 0.017851 | 0.017851 | 0.0 | 0.40 Comm | 0.06579 | 0.06579 | 0.06579 | 0.0 | 1.48 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.02 Other | | 0.2404 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25000 ave 25000 max 25000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25000 Ave neighs/atom = 215.517 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304617 -3.2316842 -3.2316842 -2.5379748 -2.6082912 2.1330918 -7.138725 -3.2316842 0 1304700 -3.2317083 -3.2317083 -0.066906115 -0.015844669 -0.09666954 -0.088204135 -3.2317083 0 1304800 -3.2317084 -3.2317084 0.029355065 0.0032072503 0.048074234 0.03678371 -3.2317084 0 1304900 -3.2317084 -3.2317084 -0.00050096037 -0.00011862466 -0.00077158179 -0.00061267467 -3.2317084 0 1304972 -3.2317084 -3.2317084 -1.5765292e-08 -2.2585747e-07 -3.1954087e-08 2.1051568e-07 -3.2317084 0 Loop time of 3.95969 on 1 procs for 355 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 = -3.23168415066 -3.23170839851 -3.23170839851 Force two-norm initial, final = 0.0117144 2.11599e-08 Force max component initial, final = 0.0102805 5.12486e-09 Final line search alpha, max atom move = 0.5 2.56243e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6189 | 3.6189 | 3.6189 | 0.0 | 91.39 Neigh | 0.0015368 | 0.0015368 | 0.0015368 | 0.0 | 0.04 Comm | 0.068359 | 0.068359 | 0.068359 | 0.0 | 1.73 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.02 Other | | 0.27 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304972 -3.2315858 -3.2315858 0.25774161 -3.4512929 3.0614141 1.1631036 -3.2315858 0 1305000 -3.231587 -3.231587 -0.028506595 -0.13307329 -0.12360475 0.17115826 -3.231587 0 1305100 -3.231587 -3.231587 0.00060460277 0.00097150491 0.0021382724 -0.001295969 -3.231587 0 1305200 -3.231587 -3.231587 -0.00093297606 -0.0012121578 -0.0025417833 0.00095501292 -3.231587 0 1305300 -3.231587 -3.231587 0.00036426477 0.00037797151 0.00076894469 -5.41219e-05 -3.231587 0 1305328 -3.231587 -3.231587 -9.6312054e-08 2.6718905e-07 -7.2225918e-07 1.6613396e-07 -3.231587 0 Loop time of 3.95675 on 1 procs for 356 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 = -3.23158582349 -3.23158702788 -3.23158702788 Force two-norm initial, final = 0.00686559 3.47549e-08 Force max component initial, final = 0.00496952 7.5086e-09 Final line search alpha, max atom move = 0.5 3.7543e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4694 | 3.4694 | 3.4694 | 0.0 | 87.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13686 | 0.13686 | 0.13686 | 0.0 | 3.46 Output | 0.016458 | 0.016458 | 0.016458 | 0.0 | 0.42 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.02 Other | | 0.3332 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305328 -3.2306128 -3.2306128 2.8051182 -3.9387634 3.7223879 8.63173 -3.2306128 0 1305400 -3.230644 -3.230644 0.3726148 0.48013465 0.13235434 0.5053554 -3.230644 0 1305500 -3.2306458 -3.2306458 0.092291436 0.0058090806 0.12830378 0.14276145 -3.2306458 0 1305600 -3.2306463 -3.2306463 0.074459474 0.029082892 0.098726129 0.095569402 -3.2306463 0 1305700 -3.2306465 -3.2306465 -0.010436395 0.027410083 -0.059029859 0.00031059244 -3.2306465 0 1305800 -3.2306465 -3.2306465 0.00090192897 -0.0024754208 0.0026275652 0.0025536425 -3.2306465 0 1305900 -3.2306465 -3.2306465 0.00027011301 -0.00037429547 0.0015003999 -0.00031576535 -3.2306465 0 1306000 -3.2306465 -3.2306465 0.00015990645 0.0003080286 7.7666386e-05 9.4024361e-05 -3.2306465 0 1306020 -3.2306465 -3.2306465 -6.6659617e-05 -0.00024738576 0.00040733201 -0.00035992511 -3.2306465 0 Loop time of 7.77237 on 1 procs for 692 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 = -3.23061284576 -3.23064652525 -3.23064652525 Force two-norm initial, final = 0.0150712 9.04572e-07 Force max component initial, final = 0.012429 5.8654e-07 Final line search alpha, max atom move = 1 5.8654e-07 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.936 | 6.936 | 6.936 | 0.0 | 89.24 Neigh | 0.017815 | 0.017815 | 0.017815 | 0.0 | 0.23 Comm | 0.22088 | 0.22088 | 0.22088 | 0.0 | 2.84 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0017061 | 0.0017061 | 0.0017061 | 0.0 | 0.02 Other | | 0.5957 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306020 -3.2290872 -3.2290872 4.6069027 -4.0526581 3.9754647 13.897901 -3.2290872 0 1306100 -3.2291678 -3.2291678 -0.046794739 -0.36475782 -0.35611126 0.58048487 -3.2291678 0 1306200 -3.2291703 -3.2291703 0.27589051 0.2605599 0.30240094 0.26471067 -3.2291703 0 1306300 -3.2291705 -3.2291705 -0.018084075 0.021152548 -0.0012944838 -0.07411029 -3.2291705 0 1306400 -3.2291706 -3.2291706 0.0371164 0.047569765 -0.017478448 0.081257882 -3.2291706 0 1306500 -3.2291706 -3.2291706 0.0039571419 0.0097726513 0.0040268866 -0.0019281122 -3.2291706 0 1306600 -3.2291706 -3.2291706 0.00030817531 -8.3826401e-05 0.00035737501 0.00065097731 -3.2291706 0 1306700 -3.2291706 -3.2291706 0.00068903153 0.00061974999 0.0013191592 0.00012818542 -3.2291706 0 1306726 -3.2291706 -3.2291706 -8.8999232e-06 -7.5360194e-06 -1.0619708e-05 -8.5440426e-06 -3.2291706 0 Loop time of 7.94236 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 = -3.22908717877 -3.22917057664 -3.22917057664 Force two-norm initial, final = 0.0223091 2.80508e-07 Force max component initial, final = 0.020015 5.28634e-08 Final line search alpha, max atom move = 0.5 2.64317e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2608 | 7.2608 | 7.2608 | 0.0 | 91.42 Neigh | 0.020927 | 0.020927 | 0.020927 | 0.0 | 0.26 Comm | 0.17731 | 0.17731 | 0.17731 | 0.0 | 2.23 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.001822 | 0.001822 | 0.001822 | 0.0 | 0.02 Other | | 0.4812 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 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 : 1306726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306726 -3.2305393 -3.2305393 -4.2683647 -0.78748973 0.30255234 -12.320157 -3.2305393 0 1306800 -3.2306099 -3.2306099 0.51723713 0.63358765 0.10236443 0.81575929 -3.2306099 0 1306900 -3.2306123 -3.2306123 -0.031822932 -0.20752129 0.022863173 0.089189323 -3.2306123 0 1307000 -3.2306124 -3.2306124 0.0096606536 -0.0040757646 0.012472018 0.020585707 -3.2306124 0 1307100 -3.2306124 -3.2306124 -0.0022245462 -0.002906452 -0.0019426095 -0.0018245773 -3.2306124 0 1307200 -3.2306124 -3.2306124 0.00040855753 -0.001573487 -0.0043327759 0.0071319354 -3.2306124 0 1307300 -3.2306124 -3.2306124 -0.00080842236 -0.00063473636 -0.001743457 -4.70737e-05 -3.2306124 0 1307326 -3.2306124 -3.2306124 -0.00075988865 -0.0012188335 -0.00070114373 -0.0003596887 -3.2306124 0 Loop time of 6.70674 on 1 procs for 600 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 = -3.23053930913 -3.23061236307 -3.23061236307 Force two-norm initial, final = 0.0184358 2.09732e-06 Force max component initial, final = 0.0177473 1.75528e-06 Final line search alpha, max atom move = 1 1.75528e-06 Iterations, force evaluations = 600 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0884 | 6.0884 | 6.0884 | 0.0 | 90.78 Neigh | 0.017854 | 0.017854 | 0.017854 | 0.0 | 0.27 Comm | 0.095605 | 0.095605 | 0.095605 | 0.0 | 1.43 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.02 Other | | 0.5032 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307326 -3.2289329 -3.2289329 5.0292 -4.3001642 4.4460277 14.941736 -3.2289329 0 1307400 -3.2290282 -3.2290282 -0.041387191 0.13092099 0.17349659 -0.42857915 -3.2290282 0 1307500 -3.2290285 -3.2290285 0.079405439 0.05707885 0.05642291 0.12471456 -3.2290285 0 1307600 -3.2290286 -3.2290286 -0.009910991 -0.013974327 -0.013390627 -0.0023680195 -3.2290286 0 1307700 -3.2290286 -3.2290286 0.00012259556 0.00016511502 0.00028833695 -8.5665293e-05 -3.2290286 0 1307800 -3.2290286 -3.2290286 9.0116087e-06 -7.8731189e-06 1.9480823e-05 1.5427122e-05 -3.2290286 0 1307819 -3.2290286 -3.2290286 -7.2415649e-06 -6.320738e-06 -5.6422568e-07 -1.4839731e-05 -3.2290286 0 Loop time of 5.47858 on 1 procs for 493 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22893287741 -3.22902855303 -3.22902855303 Force two-norm initial, final = 0.0240282 2.33485e-08 Force max component initial, final = 0.0215182 2.13699e-08 Final line search alpha, max atom move = 1 2.13699e-08 Iterations, force evaluations = 493 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9277 | 4.9277 | 4.9277 | 0.0 | 89.95 Neigh | 0.021469 | 0.021469 | 0.021469 | 0.0 | 0.39 Comm | 0.22108 | 0.22108 | 0.22108 | 0.0 | 4.04 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.02 Other | | 0.307 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 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 : 1307819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307819 -3.2272738 -3.2272738 5.3842645 -3.7694773 4.0232728 15.898998 -3.2272738 0 1307900 -3.2273796 -3.2273796 0.051343113 -0.31452305 -0.15057598 0.61912837 -3.2273796 0 1308000 -3.2273802 -3.2273802 -0.0031156525 -0.013482808 -0.0094952132 0.013631064 -3.2273802 0 1308100 -3.2273802 -3.2273802 -0.0020879933 -0.0046517431 -0.0046301134 0.0030178767 -3.2273802 0 1308200 -3.2273802 -3.2273802 5.3939912e-05 -0.00016183814 -0.00018363539 0.00050729327 -3.2273802 0 1308241 -3.2273802 -3.2273802 0.00011114114 0.00015684868 9.4006146e-05 8.2568598e-05 -3.2273802 0 Loop time of 4.64999 on 1 procs for 422 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 = -3.22727378278 -3.22738018983 -3.22738018983 Force two-norm initial, final = 0.0250292 3.67342e-07 Force max component initial, final = 0.0229031 2.26045e-07 Final line search alpha, max atom move = 0.5 1.13023e-07 Iterations, force evaluations = 422 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2357 | 4.2357 | 4.2357 | 0.0 | 91.09 Neigh | 0.037209 | 0.037209 | 0.037209 | 0.0 | 0.80 Comm | 0.086351 | 0.086351 | 0.086351 | 0.0 | 1.86 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.02 Other | | 0.2896 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 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 : 1308241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308241 -3.2257556 -3.2257556 5.086744 -3.1338248 3.418208 14.975849 -3.2257556 0 1308300 -3.2258481 -3.2258481 -0.048777142 -0.1592669 -0.026769042 0.039704516 -3.2258481 0 1308400 -3.2258496 -3.2258496 -0.055950682 -0.072998846 -0.097102256 0.0022490576 -3.2258496 0 1308500 -3.2258497 -3.2258497 -0.065853293 -0.051310728 -0.080476875 -0.065772277 -3.2258497 0 1308600 -3.2258498 -3.2258498 0.0056959634 -0.00051178909 0.01246759 0.0051320896 -3.2258498 0 1308700 -3.2258498 -3.2258498 -0.001726554 0.00027049002 -0.003121616 -0.0023285359 -3.2258498 0 1308764 -3.2258498 -3.2258498 6.1730787e-05 2.8326127e-05 6.0945652e-05 9.5920583e-05 -3.2258498 0 Loop time of 5.88804 on 1 procs for 523 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 = -3.22575557916 -3.22584975832 -3.22584975832 Force two-norm initial, final = 0.0233298 2.45713e-07 Force max component initial, final = 0.0215798 1.38213e-07 Final line search alpha, max atom move = 1 1.38213e-07 Iterations, force evaluations = 523 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3706 | 5.3706 | 5.3706 | 0.0 | 91.21 Neigh | 0.022591 | 0.022591 | 0.022591 | 0.0 | 0.38 Comm | 0.092205 | 0.092205 | 0.092205 | 0.0 | 1.57 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.00 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.02 Other | | 0.4013 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308764 -3.2244756 -3.2244756 4.3820334 -2.4653524 2.7356057 12.875847 -3.2244756 0 1308800 -3.2245411 -3.2245411 0.63585283 0.49778722 0.97185128 0.43792 -3.2245411 0 1308900 -3.2245457 -3.2245457 0.064056439 0.077972835 -0.016647351 0.13084383 -3.2245457 0 1309000 -3.2245457 -3.2245457 -0.0017469747 -0.00828726 -0.0070405337 0.010086869 -3.2245457 0 1309100 -3.2245457 -3.2245457 -0.0037112047 -0.0058777438 -0.0031580651 -0.0020978052 -3.2245457 0 1309149 -3.2245457 -3.2245457 1.4300297e-05 -2.8264909e-06 1.779122e-05 2.7936163e-05 -3.2245457 0 Loop time of 4.24627 on 1 procs for 385 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 = -3.22447563917 -3.2245457436 -3.2245457436 Force two-norm initial, final = 0.0199343 3.30296e-07 Force max component initial, final = 0.0185593 7.88434e-08 Final line search alpha, max atom move = 0.5 3.94217e-08 Iterations, force evaluations = 385 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7829 | 3.7829 | 3.7829 | 0.0 | 89.09 Neigh | 0.02094 | 0.02094 | 0.02094 | 0.0 | 0.49 Comm | 0.053499 | 0.053499 | 0.053499 | 0.0 | 1.26 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.02 Other | | 0.3879 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 1309149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309149 -3.2234817 -3.2234817 3.4465322 -1.8192989 2.0379138 10.120982 -3.2234817 0 1309200 -3.2235246 -3.2235246 0.11522276 0.059567174 -0.3414544 0.62755549 -3.2235246 0 1309300 -3.2235254 -3.2235254 -0.063883902 -0.010664139 -0.063131631 -0.11785593 -3.2235254 0 1309400 -3.2235255 -3.2235255 -0.045886196 -0.046221421 -0.052097583 -0.039339582 -3.2235255 0 1309500 -3.2235255 -3.2235255 -0.0040784934 -0.0025986024 -0.0030599249 -0.0065769529 -3.2235255 0 1309600 -3.2235255 -3.2235255 0.0018305183 0.0028324156 0.00075896794 0.0019001713 -3.2235255 0 1309700 -3.2235255 -3.2235255 1.2928216e-05 3.8514388e-06 2.2441679e-05 1.2491531e-05 -3.2235255 0 1309800 -3.2235255 -3.2235255 -3.9556399e-06 -3.2036142e-06 6.9549303e-06 -1.5618236e-05 -3.2235255 0 1309884 -3.2235255 -3.2235255 6.4710065e-11 -5.8339947e-10 1.5921427e-09 -8.1461306e-10 -3.2235255 0 Loop time of 8.14792 on 1 procs for 735 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 = -3.22348171738 -3.22352545845 -3.22352545845 Force two-norm initial, final = 0.0156064 1.09503e-10 Force max component initial, final = 0.0145922 1.99473e-11 Final line search alpha, max atom move = 0.5 9.97363e-12 Iterations, force evaluations = 735 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3402 | 7.3402 | 7.3402 | 0.0 | 90.09 Neigh | 0.019981 | 0.019981 | 0.019981 | 0.0 | 0.25 Comm | 0.23728 | 0.23728 | 0.23728 | 0.0 | 2.91 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.001632 | 0.001632 | 0.001632 | 0.0 | 0.02 Other | | 0.5486 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309884 -3.222794 -3.222794 2.4089305 -1.1968202 1.3752567 7.0483549 -3.222794 0 1309900 -3.2228126 -3.2228126 0.5313997 0.81099619 -0.71230168 1.4955046 -3.2228126 0 1310000 -3.2228148 -3.2228148 0.10870113 0.075154241 -0.073265309 0.32421446 -3.2228148 0 1310100 -3.2228152 -3.2228152 0.072799909 0.18044058 0.089914987 -0.051955844 -3.2228152 0 1310200 -3.2228153 -3.2228153 0.020864441 -0.015709205 0.017121773 0.061180755 -3.2228153 0 1310300 -3.2228155 -3.2228155 0.02760767 -0.0019624857 0.02785098 0.056934516 -3.2228155 0 1310400 -3.2228155 -3.2228155 -0.0007827894 -0.0010212076 -0.00057223692 -0.00075492373 -3.2228155 0 1310467 -3.2228155 -3.2228155 -0.00013043527 -0.00064751636 6.0896162e-05 0.00019531437 -3.2228155 0 Loop time of 6.50193 on 1 procs for 583 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 = -3.22279398876 -3.2228154757 -3.2228154757 Force two-norm initial, final = 0.0108391 9.89844e-07 Force max component initial, final = 0.0101644 9.33941e-07 Final line search alpha, max atom move = 1 9.33941e-07 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9082 | 5.9082 | 5.9082 | 0.0 | 90.87 Neigh | 0.019404 | 0.019404 | 0.019404 | 0.0 | 0.30 Comm | 0.13521 | 0.13521 | 0.13521 | 0.0 | 2.08 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.017627 | 0.017627 | 0.017627 | 0.0 | 0.27 Other | | 0.4212 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310467 -3.2224199 -3.2224199 1.3149581 -0.64669985 0.73784418 3.8537298 -3.2224199 0 1310500 -3.2224259 -3.2224259 -0.16705254 -0.0939607 -0.27363917 -0.13355774 -3.2224259 0 1310600 -3.2224264 -3.2224264 0.028811265 0.044165245 0.011007549 0.031261003 -3.2224264 0 1310700 -3.2224264 -3.2224264 -0.023749893 -0.017721327 -0.025435177 -0.028093174 -3.2224264 0 1310800 -3.2224264 -3.2224264 0.00092790937 0.00065243156 0.0012011632 0.00093013333 -3.2224264 0 1310822 -3.2224264 -3.2224264 -9.6201842e-08 -5.913828e-07 3.298037e-07 -2.7026422e-08 -3.2224264 0 Loop time of 3.9203 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 = -3.22241985686 -3.22242636915 -3.22242636915 Force two-norm initial, final = 0.00592038 7.03649e-08 Force max component initial, final = 0.00555828 2.13629e-08 Final line search alpha, max atom move = 0.5 1.06815e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4885 | 3.4885 | 3.4885 | 0.0 | 88.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082906 | 0.082906 | 0.082906 | 0.0 | 2.11 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.00 Modify | 0.017066 | 0.017066 | 0.017066 | 0.0 | 0.44 Other | | 0.3316 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310822 -3.2223611 -3.2223611 0.2221368 -0.099368663 0.12627475 0.63950431 -3.2223611 0 1310900 -3.2223612 -3.2223612 -0.0081714256 -0.013290461 -0.0069775971 -0.0042462188 -3.2223612 0 1311000 -3.2223612 -3.2223612 0.0020234559 0.0024988008 0.00077998759 0.0027915795 -3.2223612 0 1311100 -3.2223612 -3.2223612 -0.00090580223 0.00026965077 -0.0019865191 -0.0010005383 -3.2223612 0 1311200 -3.2223612 -3.2223612 -1.3746694e-05 8.8013623e-06 -7.5374133e-06 -4.250403e-05 -3.2223612 0 1311207 -3.2223612 -3.2223612 -1.3576085e-06 -5.2335804e-06 2.9112561e-06 -1.7505011e-06 -3.2223612 0 Loop time of 4.35015 on 1 procs for 385 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 = -3.22236106097 -3.22236124809 -3.22236124809 Force two-norm initial, final = 0.000982777 1.66452e-08 Force max component initial, final = 0.000922443 7.54922e-09 Final line search alpha, max atom move = 0.5 3.77461e-09 Iterations, force evaluations = 385 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9245 | 3.9245 | 3.9245 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13399 | 0.13399 | 0.13399 | 0.0 | 3.08 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.02 Other | | 0.2906 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311207 -3.2226176 -3.2226176 -0.85057914 0.41639669 -0.46408321 -2.5040509 -3.2226176 0 1311300 -3.2226204 -3.2226204 0.00059584089 0.014447669 -0.0031854185 -0.0094747281 -3.2226204 0 1311400 -3.2226204 -3.2226204 0.00041760126 0.00080237573 0.00014567799 0.00030475006 -3.2226204 0 1311428 -3.2226204 -3.2226204 -3.2243839e-05 -6.9413065e-05 -1.5740095e-05 -1.1578357e-05 -3.2226204 0 Loop time of 2.48555 on 1 procs for 221 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 = -3.22261763021 -3.22262044768 -3.22262044768 Force two-norm initial, final = 0.00384047 1.70567e-07 Force max component initial, final = 0.00361198 1.00119e-07 Final line search alpha, max atom move = 1 1.00119e-07 Iterations, force evaluations = 221 441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3586 | 2.3586 | 2.3586 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027515 | 0.027515 | 0.027515 | 0.0 | 1.11 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.02 Other | | 0.09876 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 1311428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311428 -3.2231882 -3.2231882 -1.8968077 0.91552067 -1.047919 -5.5580248 -3.2231882 0 1311500 -3.223202 -3.223202 0.026697913 0.084203166 -0.059301703 0.055192277 -3.223202 0 1311600 -3.2232022 -3.2232022 0.0040499611 -0.011421439 0.029860946 -0.0062896237 -3.2232022 0 1311700 -3.2232022 -3.2232022 -0.012232595 -0.0030769972 -0.020387926 -0.013232861 -3.2232022 0 1311800 -3.2232022 -3.2232022 0.0004587687 0.00076332319 -1.1457565e-05 0.00062444048 -3.2232022 0 1311808 -3.2232022 -3.2232022 2.629448e-05 4.6165537e-06 7.1459438e-05 2.8074484e-06 -3.2232022 0 Loop time of 4.26984 on 1 procs for 380 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 = -3.22318815182 -3.22320220195 -3.22320220195 Force two-norm initial, final = 0.00852633 2.18988e-07 Force max component initial, final = 0.00801675 1.03059e-07 Final line search alpha, max atom move = 0.5 5.15296e-08 Iterations, force evaluations = 380 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7538 | 3.7538 | 3.7538 | 0.0 | 87.91 Neigh | 0.01785 | 0.01785 | 0.01785 | 0.0 | 0.42 Comm | 0.16593 | 0.16593 | 0.16593 | 0.0 | 3.89 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.017196 | 0.017196 | 0.017196 | 0.0 | 0.40 Other | | 0.3149 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311808 -3.2240673 -3.2240673 -2.8633888 1.4355598 -1.6272667 -8.3984595 -3.2240673 0 1311900 -3.2240992 -3.2240992 -0.05273484 0.075323175 -0.23321065 -0.00031704781 -3.2240992 0 1312000 -3.2240999 -3.2240999 0.042327732 0.09129997 0.042641388 -0.0069581613 -3.2240999 0 1312100 -3.2240999 -3.2240999 -0.034321895 -0.036269716 -0.021803908 -0.044892062 -3.2240999 0 1312200 -3.2240999 -3.2240999 -0.00046457521 -0.0032312323 0.00027461116 0.0015628956 -3.2240999 0 1312300 -3.2240999 -3.2240999 0.00021491068 0.00028254728 0.00040132683 -3.9142081e-05 -3.2240999 0 1312400 -3.2240999 -3.2240999 3.6384826e-05 -5.280418e-05 0.00044482777 -0.00028286911 -3.2240999 0 1312500 -3.2240999 -3.2240999 -5.9928148e-05 -9.3798535e-05 4.5378663e-05 -0.00013136457 -3.2240999 0 1312510 -3.2240999 -3.2240999 -5.4944289e-06 -1.0643998e-05 1.047449e-05 -1.6313778e-05 -3.2240999 0 Loop time of 7.91523 on 1 procs for 702 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 = -3.22406727062 -3.22409989267 -3.22409989267 Force two-norm initial, final = 0.0129088 5.44351e-08 Force max component initial, final = 0.0121122 2.35279e-08 Final line search alpha, max atom move = 1 2.35279e-08 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.021 | 7.021 | 7.021 | 0.0 | 88.70 Neigh | 0.017927 | 0.017927 | 0.017927 | 0.0 | 0.23 Comm | 0.17108 | 0.17108 | 0.17108 | 0.0 | 2.16 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.018643 | 0.018643 | 0.018643 | 0.0 | 0.24 Other | | 0.6863 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312510 -3.225239 -3.225239 -3.7296458 1.9539499 -2.208869 -10.934018 -3.225239 0 1312600 -3.2252933 -3.2252933 0.23300252 0.17337382 -0.00058503084 0.52621877 -3.2252933 0 1312700 -3.2252949 -3.2252949 0.077432101 0.10570307 -0.01810869 0.14470193 -3.2252949 0 1312800 -3.2252951 -3.2252951 0.043351287 0.057728261 -0.0080229629 0.080348561 -3.2252951 0 1312900 -3.2252952 -3.2252952 0.0068152453 -0.0027902476 0.0063157 0.016920283 -3.2252952 0 1313000 -3.2252952 -3.2252952 -0.00049676238 -0.0027313619 -0.00060684954 0.0018479243 -3.2252952 0 1313100 -3.2252952 -3.2252952 -0.00035009559 -0.00067586994 -0.00036772125 -6.6955751e-06 -3.2252952 0 1313200 -3.2252952 -3.2252952 -8.982112e-05 -0.00011475557 -7.9009937e-05 -7.5697852e-05 -3.2252952 0 1313216 -3.2252952 -3.2252952 -5.6241131e-10 -1.0224341e-06 3.8530049e-07 6.3544639e-07 -3.2252952 0 Loop time of 7.93598 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 = -3.22523902678 -3.22529515749 -3.22529515749 Force two-norm initial, final = 0.0168526 1.10411e-08 Force max component initial, final = 0.0157659 2.21431e-09 Final line search alpha, max atom move = 0.5 1.10716e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0148 | 7.0148 | 7.0148 | 0.0 | 88.39 Neigh | 0.023504 | 0.023504 | 0.023504 | 0.0 | 0.30 Comm | 0.18253 | 0.18253 | 0.18253 | 0.0 | 2.30 Output | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.02 Modify | 0.017838 | 0.017838 | 0.017838 | 0.0 | 0.22 Other | | 0.6959 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313216 -3.2266657 -3.2266657 -4.4058416 2.5087396 -2.7797364 -12.946528 -3.2266657 0 1313300 -3.2267449 -3.2267449 -0.29871069 -0.41045415 -0.66765665 0.18197874 -3.2267449 0 1313400 -3.2267455 -3.2267455 -0.014116626 0.02669278 -0.0042602506 -0.064782406 -3.2267455 0 1313500 -3.2267455 -3.2267455 -0.0072242813 -0.010628145 0.0024848215 -0.013529521 -3.2267455 0 1313600 -3.2267455 -3.2267455 0.00010586526 -2.5442846e-05 0.00045271 -0.00010967136 -3.2267455 0 1313700 -3.2267455 -3.2267455 5.7133186e-05 6.5419495e-05 0.00011931588 -1.3335821e-05 -3.2267455 0 1313800 -3.2267455 -3.2267455 9.5957002e-06 1.5365593e-05 1.3402741e-05 1.876641e-08 -3.2267455 0 1313900 -3.2267455 -3.2267455 1.8949736e-07 3.4478484e-07 1.8928417e-07 3.442307e-08 -3.2267455 0 1313952 -3.2267455 -3.2267455 -3.288437e-08 -2.5771936e-08 -2.7772542e-08 -4.5108633e-08 -3.2267455 0 Loop time of 8.19938 on 1 procs for 736 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 = -3.22666565213 -3.22674551277 -3.22674551277 Force two-norm initial, final = 0.0200541 8.61527e-11 Force max component initial, final = 0.0186632 6.50292e-11 Final line search alpha, max atom move = 1 6.50292e-11 Iterations, force evaluations = 736 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5253 | 7.5253 | 7.5253 | 0.0 | 91.78 Neigh | 0.019438 | 0.019438 | 0.019438 | 0.0 | 0.24 Comm | 0.172 | 0.172 | 0.172 | 0.0 | 2.10 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0016553 | 0.0016553 | 0.0016553 | 0.0 | 0.02 Other | | 0.4807 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313952 -3.2282696 -3.2282696 -4.8019262 3.0595049 -3.3191219 -14.146162 -3.2282696 0 1314000 -3.2283572 -3.2283572 -0.029317489 -1.619722 1.2922522 0.23951726 -3.2283572 0 1314100 -3.228365 -3.228365 -0.062372905 0.3433466 0.27667556 -0.80714088 -3.228365 0 1314200 -3.228366 -3.228366 0.067462315 0.22054012 -0.074837806 0.056684628 -3.228366 0 1314300 -3.2283661 -3.2283661 -0.028903536 -0.081557976 -0.033489423 0.02833679 -3.2283661 0 1314400 -3.2283661 -3.2283661 0.0055828133 -0.0053519881 -0.029167452 0.05126788 -3.2283661 0 1314500 -3.2283661 -3.2283661 -0.0024926305 -0.016743497 0.016562724 -0.0072971184 -3.2283661 0 1314600 -3.2283661 -3.2283661 0.00017986112 -0.0019335005 -0.0010240261 0.00349711 -3.2283661 0 1314700 -3.2283661 -3.2283661 0.00045838114 0.00028004748 0.0006777476 0.00041734834 -3.2283661 0 1314800 -3.2283661 -3.2283661 0.00010277973 4.8547714e-05 0.00010712002 0.00015267147 -3.2283661 0 1314817 -3.2283661 -3.2283661 4.3855668e-05 4.3932195e-05 4.7485056e-05 4.0149753e-05 -3.2283661 0 Loop time of 9.66878 on 1 procs for 865 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 = -3.22826964834 -3.22836613962 -3.22836613962 Force two-norm initial, final = 0.0220895 1.11962e-07 Force max component initial, final = 0.0203867 6.84169e-08 Final line search alpha, max atom move = 1 6.84169e-08 Iterations, force evaluations = 865 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5837 | 8.5837 | 8.5837 | 0.0 | 88.78 Neigh | 0.053497 | 0.053497 | 0.053497 | 0.0 | 0.55 Comm | 0.28945 | 0.28945 | 0.28945 | 0.0 | 2.99 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.022247 | 0.022247 | 0.022247 | 0.0 | 0.23 Other | | 0.7196 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 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 : 1314817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314817 -3.2299105 -3.2299105 -4.7546046 3.5896324 -3.7819911 -14.071455 -3.2299105 0 1314900 -3.2300043 -3.2300043 0.16562492 0.17884416 -0.12796666 0.44599726 -3.2300043 0 1315000 -3.2300067 -3.2300067 0.062314301 -0.088340725 0.15596601 0.11931761 -3.2300067 0 1315100 -3.2300068 -3.2300068 0.015100443 0.044469632 0.014816892 -0.013985195 -3.2300068 0 1315200 -3.2300068 -3.2300068 0.0042078175 -0.025322341 0.009125674 0.02882012 -3.2300068 0 1315300 -3.2300068 -3.2300068 -0.0065640336 -0.0098355238 0.0080573616 -0.017913939 -3.2300068 0 1315400 -3.2300068 -3.2300068 0.00093158387 -0.00012118687 0.0015165857 0.0013993528 -3.2300068 0 1315500 -3.2300068 -3.2300068 -0.00022722323 -0.00034278028 -0.00013290439 -0.00020598502 -3.2300068 0 1315552 -3.2300068 -3.2300068 -2.4722915e-05 -2.044988e-06 -5.2193484e-05 -1.9930272e-05 -3.2300068 0 Loop time of 8.22104 on 1 procs for 735 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 = -3.22991053514 -3.23000684488 -3.23000684488 Force two-norm initial, final = 0.0223085 8.92792e-08 Force max component initial, final = 0.0202729 7.51811e-08 Final line search alpha, max atom move = 0.5 3.75906e-08 Iterations, force evaluations = 735 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2627 | 7.2627 | 7.2627 | 0.0 | 88.34 Neigh | 0.039736 | 0.039736 | 0.039736 | 0.0 | 0.48 Comm | 0.20424 | 0.20424 | 0.20424 | 0.0 | 2.48 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0016637 | 0.0016637 | 0.0016637 | 0.0 | 0.02 Other | | 0.7124 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315552 -3.2313631 -3.2313631 -4.0733407 4.0156641 -4.0806296 -12.155057 -3.2313631 0 1315600 -3.2314337 -3.2314337 -0.045570481 0.17173524 -0.045117253 -0.26332943 -3.2314337 0 1315700 -3.2314353 -3.2314353 -0.022607583 0.0094518993 0.010408855 -0.087683504 -3.2314353 0 1315800 -3.2314353 -3.2314353 -0.011880149 -0.0072155053 -0.013723933 -0.014701009 -3.2314353 0 1315900 -3.2314353 -3.2314353 -7.6641566e-05 -3.5203048e-05 -0.00025193372 5.7212066e-05 -3.2314353 0 1315914 -3.2314353 -3.2314353 1.1369906e-06 -4.1081496e-06 -4.1052888e-06 1.162441e-05 -3.2314353 0 Loop time of 4.10637 on 1 procs for 362 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 = -3.2313631493 -3.23143533153 -3.23143533153 Force two-norm initial, final = 0.0199362 4.30868e-08 Force max component initial, final = 0.0175068 1.67437e-08 Final line search alpha, max atom move = 0.5 8.37184e-09 Iterations, force evaluations = 362 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7414 | 3.7414 | 3.7414 | 0.0 | 91.11 Neigh | 0.0063457 | 0.0063457 | 0.0063457 | 0.0 | 0.15 Comm | 0.053885 | 0.053885 | 0.053885 | 0.0 | 1.31 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.02 Other | | 0.3037 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 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 : 1315914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315914 -3.2323205 -3.2323205 -2.5571288 4.2538512 -4.0943519 -7.8308857 -3.2323205 0 1316000 -3.2323498 -3.2323498 0.17671201 0.087577627 0.048975937 0.39358245 -3.2323498 0 1316100 -3.2323505 -3.2323505 0.028498833 0.23705184 0.035784736 -0.18734008 -3.2323505 0 1316200 -3.2323508 -3.2323508 0.0042069229 -0.0026184963 -0.0014458783 0.016685143 -3.2323508 0 1316300 -3.2323509 -3.2323509 0.00057140522 -0.0045013021 0.0043547033 0.0018608145 -3.2323509 0 1316400 -3.2323509 -3.2323509 -0.00013450647 -0.00022816887 0.00013804042 -0.00031339096 -3.2323509 0 1316500 -3.2323509 -3.2323509 1.4790826e-05 0.00011264214 4.6105252e-05 -0.00011437491 -3.2323509 0 1316600 -3.2323509 -3.2323509 6.6752111e-06 1.3688754e-05 4.4805422e-06 1.8563376e-06 -3.2323509 0 1316624 -3.2323509 -3.2323509 -1.9462475e-07 -2.8094688e-07 -5.1544836e-07 2.12521e-07 -3.2323509 0 Loop time of 7.98037 on 1 procs for 710 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 = -3.23232050598 -3.23235088604 -3.23235088604 Force two-norm initial, final = 0.0144617 1.19962e-09 Force max component initial, final = 0.0112761 7.4222e-10 Final line search alpha, max atom move = 0.5 3.7111e-10 Iterations, force evaluations = 710 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1055 | 7.1055 | 7.1055 | 0.0 | 89.04 Neigh | 0.035687 | 0.035687 | 0.035687 | 0.0 | 0.45 Comm | 0.21986 | 0.21986 | 0.21986 | 0.0 | 2.76 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0017364 | 0.0017364 | 0.0017364 | 0.0 | 0.02 Other | | 0.6173 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25071 ave 25071 max 25071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25071 Ave neighs/atom = 216.129 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316624 -3.2324596 -3.2324596 -0.19974039 4.1443701 -3.7390179 -1.0045734 -3.2324596 0 1316700 -3.2324609 -3.2324609 0.001444951 0.029920505 -0.020247596 -0.005338057 -3.2324609 0 1316800 -3.232461 -3.232461 -0.0048204014 -0.0037956695 -0.0039933119 -0.0066722227 -3.232461 0 1316900 -3.232461 -3.232461 -0.0025974984 0.001278213 -0.0060534403 -0.0030172678 -3.232461 0 1316980 -3.232461 -3.232461 -1.6628256e-06 -4.5907541e-07 -1.3978857e-06 -3.1315157e-06 -3.232461 0 Loop time of 4.02472 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 = -3.23245959093 -3.23246095493 -3.23246095493 Force two-norm initial, final = 0.0081755 9.82914e-08 Force max component initial, final = 0.0059668 1.68158e-08 Final line search alpha, max atom move = 0.5 8.40789e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6257 | 3.6257 | 3.6257 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067489 | 0.067489 | 0.067489 | 0.0 | 1.68 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.017197 | 0.017197 | 0.017197 | 0.0 | 0.43 Other | | 0.3142 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316980 -3.2315826 -3.2315826 2.717518 3.5810803 -3.0115785 7.5830523 -3.2315826 0 1317000 -3.231606 -3.231606 -0.024745561 -0.022663161 0.23328547 -0.28485899 -3.231606 0 1317100 -3.2316081 -3.2316081 0.083948488 0.14519485 0.15423954 -0.047588928 -3.2316081 0 1317200 -3.2316084 -3.2316084 0.014841256 0.077858339 0.022644311 -0.055978882 -3.2316084 0 1317300 -3.2316085 -3.2316085 0.0076591554 0.019064692 0.026632099 -0.022719325 -3.2316085 0 1317400 -3.2316085 -3.2316085 -0.0057421548 -0.008472624 0.00045110613 -0.0092049466 -3.2316085 0 1317500 -3.2316085 -3.2316085 -0.0037596125 -0.00021961834 -0.0044637716 -0.0065954474 -3.2316085 0 1317600 -3.2316085 -3.2316085 -0.0055831052 -0.0041680463 -0.0075419245 -0.0050393446 -3.2316085 0 1317700 -3.2316085 -3.2316085 0.00023380358 -0.00027939533 5.542817e-05 0.0009253779 -3.2316085 0 1317769 -3.2316085 -3.2316085 -0.00013202405 -0.00051982765 0.00047894366 -0.00035518816 -3.2316085 0 Loop time of 8.90571 on 1 procs for 789 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 = -3.231582621 -3.23160847544 -3.23160847544 Force two-norm initial, final = 0.0131808 1.16355e-06 Force max component initial, final = 0.0109175 7.48457e-07 Final line search alpha, max atom move = 1 7.48457e-07 Iterations, force evaluations = 789 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1318 | 8.1318 | 8.1318 | 0.0 | 91.31 Neigh | 0.017841 | 0.017841 | 0.017841 | 0.0 | 0.20 Comm | 0.12215 | 0.12215 | 0.12215 | 0.0 | 1.37 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.018306 | 0.018306 | 0.018306 | 0.0 | 0.21 Other | | 0.6152 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25034 ave 25034 max 25034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25034 Ave neighs/atom = 215.81 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 : 1317769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317769 -3.2297539 -3.2297539 5.6052637 2.6248726 -2.0474894 16.238408 -3.2297539 0 1317800 -3.2298588 -3.2298588 0.035305498 0.13734176 0.10738227 -0.13880753 -3.2298588 0 1317900 -3.2298642 -3.2298642 0.15927026 0.13300238 0.14798271 0.19682568 -3.2298642 0 1318000 -3.2298653 -3.2298653 0.14204279 0.014979999 0.14358062 0.26756775 -3.2298653 0 1318100 -3.2298659 -3.2298659 0.11784809 0.0040368887 0.19097448 0.15853289 -3.2298659 0 1318200 -3.2298664 -3.2298664 -0.044610051 -0.069461295 -0.070070848 0.0057019895 -3.2298664 0 1318300 -3.2298664 -3.2298664 -0.0010936344 -0.0023497771 -0.0028156742 0.0018845481 -3.2298664 0 1318400 -3.2298664 -3.2298664 -6.1735307e-06 -2.070705e-05 -3.1017525e-05 3.3203982e-05 -3.2298664 0 1318473 -3.2298664 -3.2298664 3.9292878e-06 8.5817701e-06 7.6868411e-06 -4.4807478e-06 -3.2298664 0 Loop time of 7.99967 on 1 procs for 704 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 = -3.22975392067 -3.22986640067 -3.22986640067 Force two-norm initial, final = 0.0247285 1.93728e-08 Force max component initial, final = 0.0233821 1.23611e-08 Final line search alpha, max atom move = 0.5 6.18053e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1682 | 7.1682 | 7.1682 | 0.0 | 89.61 Neigh | 0.020999 | 0.020999 | 0.020999 | 0.0 | 0.26 Comm | 0.13916 | 0.13916 | 0.13916 | 0.0 | 1.74 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.01797 | 0.01797 | 0.01797 | 0.0 | 0.22 Other | | 0.6531 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318473 -3.2272839 -3.2272839 7.8316294 1.4650883 -1.0939825 23.123782 -3.2272839 0 1318500 -3.2274827 -3.2274827 -1.8425574 -2.632985 -1.5691572 -1.3255301 -3.2274827 0 1318600 -3.2274997 -3.2274997 0.64211922 0.32549047 0.80095583 0.79991135 -3.2274997 0 1318700 -3.2275029 -3.2275029 -0.21145236 -0.28359512 -0.13030777 -0.22045417 -3.2275029 0 1318800 -3.2275031 -3.2275031 0.080171226 0.057409917 0.11483916 0.068264597 -3.2275031 0 1318900 -3.2275032 -3.2275032 0.01739017 -0.0055703058 0.019602589 0.038138225 -3.2275032 0 1319000 -3.2275032 -3.2275032 -0.0003465862 -0.00082127719 -0.00064763204 0.00042915063 -3.2275032 0 1319100 -3.2275032 -3.2275032 -1.6102618e-05 -1.4129251e-05 -9.4074621e-06 -2.4771142e-05 -3.2275032 0 1319200 -3.2275032 -3.2275032 9.2423352e-07 1.445448e-06 5.5565079e-07 7.7160177e-07 -3.2275032 0 1319278 -3.2275032 -3.2275032 4.6758084e-07 6.661723e-07 1.5904069e-07 5.7752954e-07 -3.2275032 0 Loop time of 9.06272 on 1 procs for 805 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 = -3.22728387116 -3.22750316519 -3.22750316519 Force two-norm initial, final = 0.0346324 1.30062e-09 Force max component initial, final = 0.0333064 9.60022e-10 Final line search alpha, max atom move = 1 9.60022e-10 Iterations, force evaluations = 805 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1151 | 8.1151 | 8.1151 | 0.0 | 89.54 Neigh | 0.020888 | 0.020888 | 0.020888 | 0.0 | 0.23 Comm | 0.12263 | 0.12263 | 0.12263 | 0.0 | 1.35 Output | 0.016596 | 0.016596 | 0.016596 | 0.0 | 0.18 Modify | 0.018189 | 0.018189 | 0.018189 | 0.0 | 0.20 Other | | 0.7693 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319278 -3.2245578 -3.2245578 9.0672131 0.38005048 -0.32597373 27.147562 -3.2245578 0 1319300 -3.2248213 -3.2248213 -2.010081 5.0826087 -1.4172736 -9.6955781 -3.2248213 0 1319400 -3.2248503 -3.2248503 -0.21967201 -0.042135708 0.012895375 -0.62977569 -3.2248503 0 1319500 -3.2248515 -3.2248515 -0.0077528375 -0.037857039 -0.055421572 0.070020099 -3.2248515 0 1319600 -3.2248516 -3.2248516 0.034689007 0.048408545 0.05506656 0.00059191616 -3.2248516 0 1319700 -3.2248516 -3.2248516 0.00097744102 0.0012712887 0.0040192013 -0.0023581669 -3.2248516 0 1319800 -3.2248516 -3.2248516 -1.2266424e-05 -1.7060882e-05 -1.7090068e-05 -2.6483236e-06 -3.2248516 0 1319900 -3.2248516 -3.2248516 2.1572708e-07 1.8901114e-07 1.6658574e-07 2.9158436e-07 -3.2248516 0 1319984 -3.2248516 -3.2248516 -5.2538993e-10 -1.1391401e-08 9.4066743e-09 4.0855699e-10 -3.2248516 0 Loop time of 7.95587 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 = -3.22455784827 -3.22485162946 -3.22485162946 Force two-norm initial, final = 0.0405271 3.7661e-11 Force max component initial, final = 0.0391187 1.64251e-11 Final line search alpha, max atom move = 0.5 8.21255e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3243 | 7.3243 | 7.3243 | 0.0 | 92.06 Neigh | 0.0046201 | 0.0046201 | 0.0046201 | 0.0 | 0.06 Comm | 0.18712 | 0.18712 | 0.18712 | 0.0 | 2.35 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0017157 | 0.0017157 | 0.0017157 | 0.0 | 0.02 Other | | 0.4378 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24950 ave 24950 max 24950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24950 Ave neighs/atom = 215.086 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319984 -3.2218778 -3.2218778 9.3484923 -0.45742031 0.17142054 28.331477 -3.2218778 0 1320000 -3.2221469 -3.2221469 1.1423994 1.9068562 0.48037512 1.0399668 -3.2221469 0 1320100 -3.2221924 -3.2221924 -0.048284169 -0.17272486 -0.14457668 0.17244904 -3.2221924 0 1320200 -3.2221928 -3.2221928 0.0064581465 0.016069375 0.01545561 -0.012150545 -3.2221928 0 1320300 -3.2221928 -3.2221928 -0.00021246983 -0.00011216304 -0.0015428609 0.0010176144 -3.2221928 0 1320400 -3.2221928 -3.2221928 -0.00014825375 -2.090093e-05 -9.2361637e-05 -0.00033149869 -3.2221928 0 1320500 -3.2221928 -3.2221928 -0.00021814984 -4.3181528e-05 -0.00043030557 -0.00018096242 -3.2221928 0 1320600 -3.2221928 -3.2221928 1.1252438e-06 1.6239719e-06 6.6935761e-07 1.0824018e-06 -3.2221928 0 1320660 -3.2221928 -3.2221928 -2.0350638e-08 2.1406661e-08 -7.2005468e-08 -1.0453108e-08 -3.2221928 0 Loop time of 7.60175 on 1 procs for 676 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 = -3.22187784682 -3.22219279074 -3.22219279074 Force two-norm initial, final = 0.0422717 1.46236e-10 Force max component initial, final = 0.0408457 1.03862e-10 Final line search alpha, max atom move = 1 1.03862e-10 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8569 | 6.8569 | 6.8569 | 0.0 | 90.20 Neigh | 0.037213 | 0.037213 | 0.037213 | 0.0 | 0.49 Comm | 0.17718 | 0.17718 | 0.17718 | 0.0 | 2.33 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.017844 | 0.017844 | 0.017844 | 0.0 | 0.23 Other | | 0.5123 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1320660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320660 -3.2194202 -3.2194202 8.9361835 -0.98706281 0.44622428 27.349389 -3.2194202 0 1320700 -3.2196941 -3.2196941 0.41408798 4.2918366 0.49752261 -3.5470952 -3.2196941 0 1320800 -3.2197113 -3.2197113 0.48910711 -0.059751254 0.49628894 1.0307836 -3.2197113 0 1320900 -3.2197122 -3.2197122 -0.01367185 -0.028651045 -0.093329086 0.080964583 -3.2197122 0 1321000 -3.2197124 -3.2197124 -0.053671951 -0.026609403 -0.1546843 0.020277846 -3.2197124 0 1321100 -3.2197124 -3.2197124 -0.027398877 -0.038598149 -0.059786958 0.016188476 -3.2197124 0 1321200 -3.2197124 -3.2197124 -0.00029598499 -0.00021265477 0.00011316988 -0.00078847009 -3.2197124 0 1321300 -3.2197124 -3.2197124 1.1372139e-06 2.7830022e-05 5.8598515e-05 -8.3016895e-05 -3.2197124 0 1321366 -3.2197124 -3.2197124 -1.8582501e-09 1.3348153e-07 -1.4886508e-08 -1.2416978e-07 -3.2197124 0 Loop time of 7.88803 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 = -3.21942019685 -3.21971240376 -3.21971240376 Force two-norm initial, final = 0.0408113 3.82076e-09 Force max component initial, final = 0.0394517 9.02871e-10 Final line search alpha, max atom move = 0.5 4.51435e-10 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1465 | 7.1465 | 7.1465 | 0.0 | 90.60 Neigh | 0.021825 | 0.021825 | 0.021825 | 0.0 | 0.28 Comm | 0.18344 | 0.18344 | 0.18344 | 0.0 | 2.33 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0019116 | 0.0019116 | 0.0019116 | 0.0 | 0.02 Other | | 0.534 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 1321366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321366 -3.217265 -3.217265 8.106012 -1.2355251 0.55726163 24.996299 -3.217265 0 1321400 -3.2174891 -3.2174891 -1.9513719 -3.7650345 -1.9974657 -0.091615431 -3.2174891 0 1321500 -3.2175087 -3.2175087 -0.025415386 -0.66402215 0.36113634 0.22663965 -3.2175087 0 1321600 -3.21751 -3.21751 0.030995825 0.17108362 -0.070442668 -0.0076534737 -3.21751 0 1321700 -3.21751 -3.21751 -0.016080714 -0.046551111 -0.0093954468 0.0077044156 -3.21751 0 1321800 -3.21751 -3.21751 0.017184226 0.0018530141 0.039989388 0.009710276 -3.21751 0 1321900 -3.21751 -3.21751 0.0030996438 -0.00058616876 0.011484629 -0.0015995289 -3.21751 0 1322000 -3.21751 -3.21751 0.00010863951 0.0005596621 0.00044714913 -0.0006808927 -3.21751 0 1322100 -3.21751 -3.21751 0.00072102661 0.00097497083 0.00053554267 0.00065256634 -3.21751 0 1322200 -3.21751 -3.21751 0.00022000354 -0.0003759185 0.00045601419 0.00057991492 -3.21751 0 1322300 -3.21751 -3.21751 -5.5492828e-05 0.00014591772 -0.0001272641 -0.0001851321 -3.21751 0 1322400 -3.21751 -3.21751 6.0143827e-05 -0.00018460865 9.7306011e-05 0.00026773412 -3.21751 0 1322423 -3.21751 -3.21751 2.6947141e-08 -8.9989381e-07 1.2001467e-06 -2.1941143e-07 -3.21751 0 Loop time of 11.9273 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 = -3.21726498774 -3.21751004931 -3.21751004931 Force two-norm initial, final = 0.0373087 4.43071e-08 Force max component initial, final = 0.0360776 9.64779e-09 Final line search alpha, max atom move = 0.5 4.82389e-09 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.71 | 10.71 | 10.71 | 0.0 | 89.79 Neigh | 0.019397 | 0.019397 | 0.019397 | 0.0 | 0.16 Comm | 0.38254 | 0.38254 | 0.38254 | 0.0 | 3.21 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.00 Modify | 0.0026367 | 0.0026367 | 0.0026367 | 0.0 | 0.02 Other | | 0.8127 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322423 -3.2154351 -3.2154351 7.0573581 -1.3000259 0.57232541 21.899775 -3.2154351 0 1322500 -3.2156203 -3.2156203 0.22315844 0.15945411 0.20744058 0.30258065 -3.2156203 0 1322600 -3.2156227 -3.2156227 0.30681967 0.40106298 0.1656976 0.35369842 -3.2156227 0 1322700 -3.2156243 -3.2156243 0.17511804 0.22992147 0.16048785 0.13494479 -3.2156243 0 1322800 -3.215625 -3.215625 -0.011780213 0.34973352 0.017190974 -0.40226513 -3.215625 0 1322900 -3.2156252 -3.2156252 -0.013755266 -0.013462761 -0.01493794 -0.012865097 -3.2156252 0 1323000 -3.2156252 -3.2156252 0.00053946347 -0.0024345208 -0.00043169749 0.0044846087 -3.2156252 0 1323100 -3.2156252 -3.2156252 0.0018308061 0.0012742286 0.0031434016 0.001074788 -3.2156252 0 1323140 -3.2156252 -3.2156252 -6.146874e-07 -5.5644471e-05 6.2341694e-05 -8.541285e-06 -3.2156252 0 Loop time of 8.04466 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 = -3.21543513576 -3.2156252228 -3.2156252228 Force two-norm initial, final = 0.032696 2.39527e-07 Force max component initial, final = 0.0316252 9.00656e-08 Final line search alpha, max atom move = 0.5 4.50328e-08 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3108 | 7.3108 | 7.3108 | 0.0 | 90.88 Neigh | 0.021712 | 0.021712 | 0.021712 | 0.0 | 0.27 Comm | 0.13865 | 0.13865 | 0.13865 | 0.0 | 1.72 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0019386 | 0.0019386 | 0.0019386 | 0.0 | 0.02 Other | | 0.5713 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 1323140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323140 -3.2139254 -3.2139254 5.924101 -1.2247292 0.51564406 18.481388 -3.2139254 0 1323200 -3.2140595 -3.2140595 -0.69866182 0.13649069 -0.55100812 -1.681468 -3.2140595 0 1323300 -3.2140628 -3.2140628 -0.043017057 -0.058891304 -0.063404567 -0.0067553018 -3.2140628 0 1323400 -3.2140628 -3.2140628 0.017346449 0.014941725 0.004512636 0.032584987 -3.2140628 0 1323500 -3.2140628 -3.2140628 -0.0029386189 -0.012687264 -0.017149931 0.021021338 -3.2140628 0 1323600 -3.2140628 -3.2140628 0.0027434128 0.0058141911 0.0046132556 -0.0021972082 -3.2140628 0 1323700 -3.2140628 -3.2140628 -0.00045494518 -0.00083292958 -0.0006080404 7.6134452e-05 -3.2140628 0 1323800 -3.2140628 -3.2140628 4.1478198e-05 6.4159854e-05 4.808943e-05 1.218531e-05 -3.2140628 0 1323846 -3.2140628 -3.2140628 8.3353068e-10 3.7147974e-08 -4.17582e-08 7.110818e-09 -3.2140628 0 Loop time of 7.85617 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 = -3.21392543945 -3.21406283347 -3.21406283347 Force two-norm initial, final = 0.0275987 1.47474e-09 Force max component initial, final = 0.0267017 3.56588e-10 Final line search alpha, max atom move = 0.5 1.78294e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2015 | 7.2015 | 7.2015 | 0.0 | 91.67 Neigh | 0.0046799 | 0.0046799 | 0.0046799 | 0.0 | 0.06 Comm | 0.15165 | 0.15165 | 0.15165 | 0.0 | 1.93 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.02 Other | | 0.4965 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323846 -3.212719 -3.212719 4.7956135 -1.0561499 0.43732249 15.005668 -3.212719 0 1323900 -3.2128075 -3.2128075 -1.2650919 -1.2267323 -1.3191152 -1.2494283 -3.2128075 0 1324000 -3.212811 -3.212811 0.10838276 0.048692748 0.14769734 0.12875819 -3.212811 0 1324100 -3.2128111 -3.2128111 0.009299764 -0.038039184 0.017871654 0.048066822 -3.2128111 0 1324200 -3.2128111 -3.2128111 -0.0016129307 -0.0013370261 -0.0013736127 -0.0021281533 -3.2128111 0 1324300 -3.2128111 -3.2128111 0.0017298928 0.0014353583 0.0013870559 0.0023672642 -3.2128111 0 1324400 -3.2128111 -3.2128111 -4.0625365e-05 -2.3776977e-05 -1.9279299e-05 -7.8819819e-05 -3.2128111 0 1324500 -3.2128111 -3.2128111 3.8170258e-06 1.3916666e-05 1.0388476e-05 -1.2854064e-05 -3.2128111 0 1324550 -3.2128111 -3.2128111 -4.674638e-07 -3.8219347e-07 -4.2914412e-07 -5.9105382e-07 -3.2128111 0 Loop time of 7.88098 on 1 procs for 704 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 = -3.2127189707 -3.21281108372 -3.21281108372 Force two-norm initial, final = 0.0224111 1.94215e-09 Force max component initial, final = 0.0216892 8.54321e-10 Final line search alpha, max atom move = 0.5 4.27161e-10 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1552 | 7.1552 | 7.1552 | 0.0 | 90.79 Neigh | 0.021088 | 0.021088 | 0.021088 | 0.0 | 0.27 Comm | 0.18839 | 0.18839 | 0.18839 | 0.0 | 2.39 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0015967 | 0.0015967 | 0.0015967 | 0.0 | 0.02 Other | | 0.5144 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324550 -3.2117962 -3.2117962 3.6955609 -0.84835906 0.34547057 11.589571 -3.2117962 0 1324600 -3.2118503 -3.2118503 0.023195565 -0.12418758 -0.10378393 0.2975582 -3.2118503 0 1324700 -3.211852 -3.211852 0.03535338 0.013740251 0.031447413 0.060872476 -3.211852 0 1324800 -3.2118521 -3.2118521 0.011992637 0.00085002997 0.0083157536 0.026812126 -3.2118521 0 1324900 -3.2118521 -3.2118521 0.0081885702 0.0067564312 0.0085103227 0.0092989566 -3.2118521 0 1325000 -3.2118521 -3.2118521 -0.00082089476 -0.0054733968 0.0015148072 0.0014959054 -3.2118521 0 1325100 -3.2118521 -3.2118521 -0.00032243774 -0.0064526784 0.0021029772 0.003382388 -3.2118521 0 1325200 -3.2118521 -3.2118521 -0.00021182296 -0.0018791781 -0.00013405874 0.0013777679 -3.2118521 0 1325300 -3.2118521 -3.2118521 -0.00075561618 -0.0011577241 -0.00074072597 -0.00036839849 -3.2118521 0 1325387 -3.2118521 -3.2118521 2.2049754e-06 5.5338261e-05 -0.00011723614 6.8512809e-05 -3.2118521 0 Loop time of 9.25321 on 1 procs for 837 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 = -3.21179615366 -3.21185210007 -3.21185210007 Force two-norm initial, final = 0.0173108 3.43678e-07 Force max component initial, final = 0.0167576 1.69557e-07 Final line search alpha, max atom move = 0.5 8.47786e-08 Iterations, force evaluations = 837 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.334 | 8.334 | 8.334 | 0.0 | 90.07 Neigh | 0.036955 | 0.036955 | 0.036955 | 0.0 | 0.40 Comm | 0.25864 | 0.25864 | 0.25864 | 0.0 | 2.80 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0019565 | 0.0019565 | 0.0019565 | 0.0 | 0.02 Other | | 0.6213 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325387 -3.2111389 -3.2111389 2.6458823 -0.62572973 0.24999904 8.3133776 -3.2111389 0 1325400 -3.211163 -3.211163 -1.2914822 -2.4894946 -1.107753 -0.27719904 -3.211163 0 1325500 -3.2111679 -3.2111679 -0.53437185 -0.59581261 -0.23914914 -0.7681538 -3.2111679 0 1325600 -3.2111681 -3.2111681 -0.0054742134 0.045799228 -0.015065307 -0.04715656 -3.2111681 0 1325700 -3.2111682 -3.2111682 0.031418125 0.020819551 0.067051424 0.0063833996 -3.2111682 0 1325800 -3.2111682 -3.2111682 0.00020363813 -6.5077356e-06 0.00034096444 0.00027645767 -3.2111682 0 1325900 -3.2111682 -3.2111682 9.1779233e-06 1.57828e-05 -7.9196299e-06 1.96706e-05 -3.2111682 0 1325980 -3.2111682 -3.2111682 4.2804474e-09 -1.6133451e-08 1.0211126e-09 2.795368e-08 -3.2111682 0 Loop time of 6.68101 on 1 procs for 593 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 = -3.2111389226 -3.21116816021 -3.21116816021 Force two-norm initial, final = 0.0124166 5.44439e-11 Force max component initial, final = 0.0120239 4.04306e-11 Final line search alpha, max atom move = 1 4.04306e-11 Iterations, force evaluations = 593 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9781 | 5.9781 | 5.9781 | 0.0 | 89.48 Neigh | 0.0031674 | 0.0031674 | 0.0031674 | 0.0 | 0.05 Comm | 0.13705 | 0.13705 | 0.13705 | 0.0 | 2.05 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0014753 | 0.0014753 | 0.0014753 | 0.0 | 0.02 Other | | 0.561 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325980 -3.2107331 -3.2107331 1.6414553 -0.38552646 0.1599854 5.1499071 -3.2107331 0 1326000 -3.2107432 -3.2107432 1.0359314 1.3763315 0.22881069 1.5026522 -3.2107432 0 1326100 -3.2107445 -3.2107445 0.043744438 -0.051874079 0.061215575 0.12189182 -3.2107445 0 1326200 -3.2107446 -3.2107446 0.019085498 0.04288182 -0.016681487 0.031056161 -3.2107446 0 1326300 -3.2107446 -3.2107446 0.0012801614 0.0059742963 -0.000427715 -0.0017060971 -3.2107446 0 1326400 -3.2107446 -3.2107446 0.0021650511 0.0014319809 0.0050609507 2.2216212e-06 -3.2107446 0 1326428 -3.2107446 -3.2107446 -3.7625362e-05 3.0743729e-05 3.7863011e-05 -0.00018148283 -3.2107446 0 Loop time of 4.98354 on 1 procs for 448 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 = -3.2107331459 -3.21074456782 -3.21074456782 Force two-norm initial, final = 0.00769059 4.69615e-07 Force max component initial, final = 0.00744999 2.6254e-07 Final line search alpha, max atom move = 0.5 1.3127e-07 Iterations, force evaluations = 448 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5401 | 4.5401 | 4.5401 | 0.0 | 91.10 Neigh | 0.017827 | 0.017827 | 0.017827 | 0.0 | 0.36 Comm | 0.072885 | 0.072885 | 0.072885 | 0.0 | 1.46 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.02 Other | | 0.3515 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326428 -3.2105698 -3.2105698 0.66627365 -0.15395698 0.068730639 2.0840473 -3.2105698 0 1326500 -3.2105717 -3.2105717 -0.057555248 -0.011636058 0.0029587137 -0.1639884 -3.2105717 0 1326600 -3.2105717 -3.2105717 -0.0017743962 -0.0023098116 -0.0078876519 0.0048742747 -3.2105717 0 1326700 -3.2105717 -3.2105717 0.0045113929 0.0044788255 0.0057374706 0.0033178825 -3.2105717 0 1326800 -3.2105717 -3.2105717 0.00090353622 0.0020577632 -0.0012528719 0.0019057173 -3.2105717 0 1326900 -3.2105717 -3.2105717 0.00018287791 6.6755233e-05 0.00037644529 0.00010543321 -3.2105717 0 1327000 -3.2105717 -3.2105717 -2.2573348e-06 -6.8512336e-07 1.4263734e-06 -7.5132545e-06 -3.2105717 0 1327100 -3.2105717 -3.2105717 -8.0590826e-07 -1.0827725e-06 -1.1264577e-06 -2.084946e-07 -3.2105717 0 1327134 -3.2105717 -3.2105717 -1.0669097e-10 -7.4835573e-10 1.8507503e-10 2.4320779e-10 -3.2105717 0 Loop time of 7.88595 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 = -3.21056978121 -3.21057168782 -3.21057168782 Force two-norm initial, final = 0.00311243 2.49883e-10 Force max component initial, final = 0.00301523 5.42854e-11 Final line search alpha, max atom move = 0.5 2.71427e-11 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0917 | 7.0917 | 7.0917 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24072 | 0.24072 | 0.24072 | 0.0 | 3.05 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.018143 | 0.018143 | 0.018143 | 0.0 | 0.23 Other | | 0.5351 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327134 -3.2106449 -3.2106449 -0.28153724 0.070790499 -0.03585357 -0.87954864 -3.2106449 0 1327200 -3.2106453 -3.2106453 -0.029588361 -0.13053988 0.012773877 0.029000925 -3.2106453 0 1327300 -3.2106453 -3.2106453 -0.029593317 -0.032303247 -0.032906915 -0.023569789 -3.2106453 0 1327400 -3.2106453 -3.2106453 -0.00022603264 0.0012749672 -0.0021113168 0.00015825171 -3.2106453 0 1327500 -3.2106453 -3.2106453 0.00077189644 0.00040600197 0.0010817218 0.00082796551 -3.2106453 0 1327524 -3.2106453 -3.2106453 -0.00064453446 -0.00078248301 -0.00099079793 -0.00016032243 -3.2106453 0 Loop time of 4.37841 on 1 procs for 390 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 = -3.21064493649 -3.21064528122 -3.21064528122 Force two-norm initial, final = 0.00131438 1.9926e-06 Force max component initial, final = 0.00127261 1.43355e-06 Final line search alpha, max atom move = 1 1.43355e-06 Iterations, force evaluations = 390 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0436 | 4.0436 | 4.0436 | 0.0 | 92.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10202 | 0.10202 | 0.10202 | 0.0 | 2.33 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.02 Other | | 0.2316 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327524 -3.2109609 -3.2109609 -1.2053221 0.27675305 -0.11937759 -3.7733419 -3.2109609 0 1327600 -3.2109674 -3.2109674 -0.028287059 0.036260761 0.17358193 -0.29470387 -3.2109674 0 1327700 -3.2109674 -3.2109674 0.0059533174 0.007664287 0.0032927224 0.0069029428 -3.2109674 0 1327800 -3.2109674 -3.2109674 -1.7969759e-05 -4.6060351e-06 -3.8916139e-05 -1.0387104e-05 -3.2109674 0 1327900 -3.2109674 -3.2109674 5.3620989e-07 -7.772961e-07 7.3253967e-07 1.6533861e-06 -3.2109674 0 1328000 -3.2109674 -3.2109674 -5.0306524e-08 -3.7155732e-08 -6.6142734e-08 -4.7621106e-08 -3.2109674 0 1328057 -3.2109674 -3.2109674 -1.9906861e-09 -1.8290367e-09 -6.3430028e-10 -3.5087213e-09 -3.2109674 0 Loop time of 6.19386 on 1 procs for 533 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21096092847 -3.21096738926 -3.21096738926 Force two-norm initial, final = 0.00563443 7.74681e-12 Force max component initial, final = 0.0054595 5.07661e-12 Final line search alpha, max atom move = 1 5.07661e-12 Iterations, force evaluations = 533 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7384 | 5.7384 | 5.7384 | 0.0 | 92.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10876 | 0.10876 | 0.10876 | 0.0 | 1.76 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.02 Other | | 0.3451 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328057 -3.2115252 -3.2115252 -2.1136514 0.48373303 -0.20543099 -6.6192563 -3.2115252 0 1328100 -3.2115432 -3.2115432 0.53355533 0.11702576 1.3491929 0.13444738 -3.2115432 0 1328200 -3.2115451 -3.2115451 0.14572448 0.22606638 0.25632811 -0.04522104 -3.2115451 0 1328300 -3.2115454 -3.2115454 0.0097895786 0.039662669 -0.0029771879 -0.0073167452 -3.2115454 0 1328400 -3.2115454 -3.2115454 0.011653838 0.031832919 0.0012916918 0.0018369042 -3.2115454 0 1328500 -3.2115454 -3.2115454 0.0015136539 -0.0028775251 0.0055327801 0.0018857068 -3.2115454 0 1328600 -3.2115454 -3.2115454 0.0040728153 0.0039491214 0.0053234833 0.0029458413 -3.2115454 0 1328700 -3.2115454 -3.2115454 4.6678227e-05 0.00022982447 1.1566715e-06 -9.094646e-05 -3.2115454 0 1328763 -3.2115454 -3.2115454 4.9745592e-09 3.207681e-07 -8.7020266e-07 5.6435823e-07 -3.2115454 0 Loop time of 7.70083 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 = -3.21152515402 -3.21154536845 -3.21154536845 Force two-norm initial, final = 0.00988407 1.62794e-08 Force max component initial, final = 0.00957619 3.0385e-09 Final line search alpha, max atom move = 0.5 1.51925e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9812 | 6.9812 | 6.9812 | 0.0 | 90.65 Neigh | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 0.02 Comm | 0.13378 | 0.13378 | 0.13378 | 0.0 | 1.74 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0017598 | 0.0017598 | 0.0017598 | 0.0 | 0.02 Other | | 0.5823 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328763 -3.2123502 -3.2123502 -3.0306673 0.64493866 -0.29072551 -9.446215 -3.2123502 0 1328800 -3.2123889 -3.2123889 0.038606205 0.76315321 -0.77887349 0.1315389 -3.2123889 0 1328900 -3.2123918 -3.2123918 0.017214542 -0.073309271 0.4110069 -0.28605401 -3.2123918 0 1329000 -3.2123919 -3.2123919 -0.0095797959 -0.038698413 -0.04194419 0.051903215 -3.2123919 0 1329100 -3.212392 -3.212392 0.0057942852 0.022338917 -0.0003880133 -0.0045680477 -3.212392 0 1329200 -3.212392 -3.212392 -0.00048215888 -0.0012655164 -0.0011869672 0.0010060069 -3.212392 0 1329300 -3.212392 -3.212392 -0.0001442779 7.6233022e-06 -8.5649711e-05 -0.00035480729 -3.212392 0 1329400 -3.212392 -3.212392 5.8206907e-06 3.8118863e-06 -3.275046e-05 4.6400646e-05 -3.212392 0 1329469 -3.212392 -3.212392 -1.2927861e-09 4.0517326e-09 -2.5731847e-09 -5.3569064e-09 -3.212392 0 Loop time of 7.73457 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21235016531 -3.21239195555 -3.21239195555 Force two-norm initial, final = 0.0141012 1.01053e-09 Force max component initial, final = 0.0136636 3.00937e-10 Final line search alpha, max atom move = 0.5 1.50469e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0463 | 7.0463 | 7.0463 | 0.0 | 91.10 Neigh | 0.017916 | 0.017916 | 0.017916 | 0.0 | 0.23 Comm | 0.15456 | 0.15456 | 0.15456 | 0.0 | 2.00 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0016406 | 0.0016406 | 0.0016406 | 0.0 | 0.02 Other | | 0.5139 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329469 -3.2134527 -3.2134527 -3.9289132 0.81235494 -0.36887404 -12.23022 -3.2134527 0 1329500 -3.2135184 -3.2135184 -0.43869469 -1.8591509 0.2402562 0.3028106 -3.2135184 0 1329600 -3.2135238 -3.2135238 -0.18410134 -0.33725392 -0.07739812 -0.13765198 -3.2135238 0 1329700 -3.2135238 -3.2135238 0.059521666 0.024296429 0.071134864 0.083133704 -3.2135238 0 1329800 -3.2135239 -3.2135239 -0.0044450836 -0.0080819032 -0.0046895117 -0.00056383603 -3.2135239 0 1329900 -3.2135239 -3.2135239 0.00060581725 0.00045086739 0.0016658737 -0.00029928936 -3.2135239 0 1330000 -3.2135239 -3.2135239 -0.00021241494 -0.00036553444 -0.00078275913 0.00051104875 -3.2135239 0 1330014 -3.2135239 -3.2135239 -0.00025158316 -8.9159848e-05 -0.00022837199 -0.00043721764 -3.2135239 0 Loop time of 5.9062 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21345269151 -3.21352385397 -3.21352385397 Force two-norm initial, final = 0.0182569 7.5176e-07 Force max component initial, final = 0.0176861 6.3225e-07 Final line search alpha, max atom move = 1 6.3225e-07 Iterations, force evaluations = 545 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3475 | 5.3475 | 5.3475 | 0.0 | 90.54 Neigh | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 0.03 Comm | 0.19833 | 0.19833 | 0.19833 | 0.0 | 3.36 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.02 Other | | 0.3574 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330014 -3.2148511 -3.2148511 -4.8339486 0.91637508 -0.43910799 -14.979113 -3.2148511 0 1330100 -3.2149582 -3.2149582 -0.053090155 -0.21489396 0.21240486 -0.15678137 -3.2149582 0 1330200 -3.2149592 -3.2149592 -0.020409788 -0.068942474 0.021477308 -0.013764198 -3.2149592 0 1330300 -3.2149594 -3.2149594 -0.027567842 -0.043607576 -0.020691725 -0.018404225 -3.2149594 0 1330400 -3.2149594 -3.2149594 -0.0060152148 0.0026165291 -0.033222469 0.012560296 -3.2149594 0 1330500 -3.2149594 -3.2149594 0.0045934657 0.0017661723 0.007608265 0.0044059598 -3.2149594 0 1330600 -3.2149594 -3.2149594 -0.0039437469 -0.0079085539 0.00052771319 -0.0044504001 -3.2149594 0 1330700 -3.2149594 -3.2149594 -6.1198528e-05 0.00016461828 -0.00050592113 0.00015770727 -3.2149594 0 1330718 -3.2149594 -3.2149594 7.2701803e-05 0.00016236148 -9.5008169e-05 0.0001507521 -3.2149594 0 Loop time of 7.61241 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21485111717 -3.21495938078 -3.21495938078 Force two-norm initial, final = 0.0223557 3.97668e-07 Force max component initial, final = 0.0216541 2.34613e-07 Final line search alpha, max atom move = 1 2.34613e-07 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7779 | 6.7779 | 6.7779 | 0.0 | 89.04 Neigh | 0.0015523 | 0.0015523 | 0.0015523 | 0.0 | 0.02 Comm | 0.20231 | 0.20231 | 0.20231 | 0.0 | 2.66 Output | 0.016508 | 0.016508 | 0.016508 | 0.0 | 0.22 Modify | 0.0015736 | 0.0015736 | 0.0015736 | 0.0 | 0.02 Other | | 0.6125 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330718 -3.2165617 -3.2165617 -5.7106025 0.9794473 -0.48824553 -17.623009 -3.2165617 0 1330800 -3.216709 -3.216709 0.030700202 0.21847648 0.99382389 -1.1201998 -3.216709 0 1330900 -3.2167131 -3.2167131 0.22795546 0.31942532 0.33092594 0.033515119 -3.2167131 0 1331000 -3.2167134 -3.2167134 -0.068171636 -0.025238638 -0.019896856 -0.15937941 -3.2167134 0 1331100 -3.2167135 -3.2167135 -0.0070865777 -0.0078692885 -0.0030602596 -0.010330185 -3.2167135 0 1331200 -3.2167135 -3.2167135 -0.0021723341 0.00060503905 0.00069826642 -0.0078203078 -3.2167135 0 1331300 -3.2167135 -3.2167135 1.7130155e-06 2.0846213e-06 2.0208153e-06 1.03361e-06 -3.2167135 0 1331311 -3.2167135 -3.2167135 -7.7889237e-07 5.7981725e-07 3.8728337e-07 -3.3037777e-06 -3.2167135 0 Loop time of 6.42991 on 1 procs for 593 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 = -3.21656168636 -3.21671350971 -3.21671350971 Force two-norm initial, final = 0.026297 7.08835e-09 Force max component initial, final = 0.0254661 4.77409e-09 Final line search alpha, max atom move = 1 4.77409e-09 Iterations, force evaluations = 593 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7339 | 5.7339 | 5.7339 | 0.0 | 89.18 Neigh | 0.019418 | 0.019418 | 0.019418 | 0.0 | 0.30 Comm | 0.18043 | 0.18043 | 0.18043 | 0.0 | 2.81 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.017607 | 0.017607 | 0.017607 | 0.0 | 0.27 Other | | 0.4783 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331311 -3.2185907 -3.2185907 -6.5272322 0.95185189 -0.4926745 -20.040874 -3.2185907 0 1331400 -3.2187884 -3.2187884 0.63132129 0.76861774 1.2436192 -0.11827302 -3.2187884 0 1331500 -3.2187894 -3.2187894 0.0092080181 0.015616733 0.034288224 -0.022280903 -3.2187894 0 1331600 -3.2187895 -3.2187895 -0.022440905 -0.083300834 0.015461658 0.00051645986 -3.2187895 0 1331700 -3.2187895 -3.2187895 0.014039525 0.0083221776 0.028270516 0.0055258811 -3.2187895 0 1331800 -3.2187895 -3.2187895 -0.0013619794 -0.0022207346 -0.00059368268 -0.001271521 -3.2187895 0 1331900 -3.2187895 -3.2187895 0.00024195156 -8.1517212e-06 0.00030450814 0.00042949826 -3.2187895 0 1331958 -3.2187895 -3.2187895 -0.00045769303 -0.00072657454 -0.00026553696 -0.00038096758 -3.2187895 0 Loop time of 6.99956 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21859067527 -3.21878949268 -3.21878949268 Force two-norm initial, final = 0.0298984 1.2502e-06 Force max component initial, final = 0.0289466 1.04884e-06 Final line search alpha, max atom move = 1 1.04884e-06 Iterations, force evaluations = 647 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2552 | 6.2552 | 6.2552 | 0.0 | 89.37 Neigh | 0.037294 | 0.037294 | 0.037294 | 0.0 | 0.53 Comm | 0.13012 | 0.13012 | 0.13012 | 0.0 | 1.86 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0014062 | 0.0014062 | 0.0014062 | 0.0 | 0.02 Other | | 0.5753 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 1331958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331958 -3.2209214 -3.2209214 -7.2323769 0.79674535 -0.45064148 -22.043234 -3.2209214 0 1332000 -3.2211343 -3.2211343 -0.047008487 -0.77998709 -1.500413 2.1393746 -3.2211343 0 1332100 -3.22116 -3.22116 -0.21364695 0.23785544 -1.1718085 0.29301217 -3.22116 0 1332200 -3.2211639 -3.2211639 0.087319135 -0.085979016 0.30519088 0.042745544 -3.2211639 0 1332300 -3.2211642 -3.2211642 0.035325953 0.12704715 -0.0257468 0.0046775124 -3.2211642 0 1332400 -3.2211643 -3.2211643 -0.054655218 -0.0028290871 -0.034430477 -0.12670609 -3.2211643 0 1332500 -3.2211643 -3.2211643 -0.0031379492 -0.0033451861 -0.0044651626 -0.0016034989 -3.2211643 0 1332596 -3.2211643 -3.2211643 0.00014750882 8.8041682e-05 0.00012603614 0.00022844865 -3.2211643 0 Loop time of 6.88748 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22092144438 -3.22116429986 -3.22116429986 Force two-norm initial, final = 0.0328774 4.05328e-07 Force max component initial, final = 0.0318224 3.29804e-07 Final line search alpha, max atom move = 1 3.29804e-07 Iterations, force evaluations = 638 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1972 | 6.1972 | 6.1972 | 0.0 | 89.98 Neigh | 0.020094 | 0.020094 | 0.020094 | 0.0 | 0.29 Comm | 0.19527 | 0.19527 | 0.19527 | 0.0 | 2.84 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.02 Other | | 0.4733 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 1332596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332596 -3.2234935 -3.2234935 -7.6885538 0.47601251 -0.28412999 -23.257544 -3.2234935 0 1332600 -3.2236642 -3.2236642 -7.2587806 -6.3766728 1.7321737 -17.131843 -3.2236642 0 1332700 -3.2237641 -3.2237641 -0.48735124 -0.30191363 -0.32478116 -0.83535893 -3.2237641 0 1332800 -3.2237658 -3.2237658 -0.055378539 -0.022039525 -0.030997111 -0.11309898 -3.2237658 0 1332900 -3.2237659 -3.2237659 -0.03083426 0.00050139573 -0.014539086 -0.078465088 -3.2237659 0 1333000 -3.2237659 -3.2237659 0.020407361 -0.010342783 0.074517478 -0.002952613 -3.2237659 0 1333100 -3.2237659 -3.2237659 0.0070926162 0.0094356721 0.017608982 -0.0057668058 -3.2237659 0 1333200 -3.2237659 -3.2237659 0.0011201329 0.0015812135 0.0030674355 -0.0012882502 -3.2237659 0 1333300 -3.2237659 -3.2237659 7.8858711e-05 0.0022925671 0.0010241537 -0.0030801447 -3.2237659 0 1333400 -3.2237659 -3.2237659 -0.001243513 -0.001405847 -0.00098367603 -0.0013410161 -3.2237659 0 1333484 -3.2237659 -3.2237659 -8.1526682e-05 -0.00020951983 -0.00015708021 0.00012202 -3.2237659 0 Loop time of 9.68558 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22349350832 -3.22376591052 -3.22376591052 Force two-norm initial, final = 0.0346834 7.85457e-07 Force max component initial, final = 0.0335568 3.02099e-07 Final line search alpha, max atom move = 1 3.02099e-07 Iterations, force evaluations = 888 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8838 | 8.8838 | 8.8838 | 0.0 | 91.72 Neigh | 0.0061197 | 0.0061197 | 0.0061197 | 0.0 | 0.06 Comm | 0.25736 | 0.25736 | 0.25736 | 0.0 | 2.66 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.018422 | 0.018422 | 0.018422 | 0.0 | 0.19 Other | | 0.5195 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 1333484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333484 -3.226174 -3.226174 -7.7506135 -0.075246789 0.034846154 -23.21144 -3.226174 0 1333500 -3.2263936 -3.2263936 -0.86454213 -1.0663037 0.2094779 -1.7368006 -3.2263936 0 1333600 -3.2264416 -3.2264416 1.021119 1.4348679 0.11026756 1.5182216 -3.2264416 0 1333700 -3.2264456 -3.2264456 -0.019327339 0.016793157 -0.16066306 0.085887888 -3.2264456 0 1333800 -3.2264457 -3.2264457 -0.019404096 -0.039915284 -0.042924972 0.024627969 -3.2264457 0 1333900 -3.2264458 -3.2264458 -0.010876794 -0.016432749 -0.022138072 0.0059404384 -3.2264458 0 1334000 -3.2264458 -3.2264458 0.002273831 0.0038250613 0.0086199573 -0.0056235256 -3.2264458 0 1334100 -3.2264458 -3.2264458 0.0010711218 -0.0054940353 0.0005557832 0.0081516176 -3.2264458 0 1334200 -3.2264458 -3.2264458 -0.00014918164 -9.6368066e-05 -0.00016821113 -0.00018296571 -3.2264458 0 1334300 -3.2264458 -3.2264458 -0.00023501105 -0.00029728597 -0.0002449284 -0.00016281879 -3.2264458 0 1334400 -3.2264458 -3.2264458 -5.7036609e-06 -1.4667614e-05 -1.0366202e-05 7.9228333e-06 -3.2264458 0 1334500 -3.2264458 -3.2264458 -2.5841287e-07 2.1532719e-06 -5.1114014e-06 2.1828909e-06 -3.2264458 0 1334548 -3.2264458 -3.2264458 -1.1748685e-08 -1.4423419e-07 1.0370769e-07 5.2804395e-09 -3.2264458 0 Loop time of 11.4852 on 1 procs for 1064 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 = -3.22617396164 -3.22644577695 -3.22644577695 Force two-norm initial, final = 0.0346215 3.89992e-10 Force max component initial, final = 0.0334715 2.07852e-10 Final line search alpha, max atom move = 0.5 1.03926e-10 Iterations, force evaluations = 1064 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.504 | 10.504 | 10.504 | 0.0 | 91.46 Neigh | 0.054956 | 0.054956 | 0.054956 | 0.0 | 0.48 Comm | 0.24093 | 0.24093 | 0.24093 | 0.0 | 2.10 Output | 0.016798 | 0.016798 | 0.016798 | 0.0 | 0.15 Modify | 0.018652 | 0.018652 | 0.018652 | 0.0 | 0.16 Other | | 0.6497 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334548 -3.2287319 -3.2287319 -7.1961746 -0.87348236 0.58209263 -21.297134 -3.2287319 0 1334600 -3.2289531 -3.2289531 -0.19993042 0.06094673 -1.663058 1.00232 -3.2289531 0 1334700 -3.2289594 -3.2289594 -0.0017110643 0.027082032 0.018633444 -0.050848669 -3.2289594 0 1334800 -3.2289595 -3.2289595 0.036733471 0.05080481 0.02457132 0.034824283 -3.2289595 0 1334900 -3.2289595 -3.2289595 -0.0041107026 -0.0021723226 -0.0074052468 -0.0027545384 -3.2289595 0 1335000 -3.2289595 -3.2289595 0.00030625646 0.00019011206 0.0010556296 -0.00032697228 -3.2289595 0 1335100 -3.2289595 -3.2289595 0.0010518239 0.0018580813 0.0019295772 -0.00063218677 -3.2289595 0 1335132 -3.2289595 -3.2289595 -0.00020677071 -0.00020978573 -0.00015534016 -0.00025518624 -3.2289595 0 Loop time of 6.34251 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22873188969 -3.22895952982 -3.22895952982 Force two-norm initial, final = 0.031818 5.47618e-07 Force max component initial, final = 0.0306946 3.6782e-07 Final line search alpha, max atom move = 1 3.6782e-07 Iterations, force evaluations = 584 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6981 | 5.6981 | 5.6981 | 0.0 | 89.84 Neigh | 0.0046504 | 0.0046504 | 0.0046504 | 0.0 | 0.07 Comm | 0.12764 | 0.12764 | 0.12764 | 0.0 | 2.01 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.02 Other | | 0.5106 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335132 -3.2308425 -3.2308425 -5.8419985 -1.8995986 1.3837094 -17.010106 -3.2308425 0 1335200 -3.2309843 -3.2309843 -0.31117668 0.10422804 -0.24850216 -0.78925591 -3.2309843 0 1335300 -3.2309855 -3.2309855 -0.094545745 -0.11836697 -0.15632373 -0.0089465351 -3.2309855 0 1335400 -3.2309855 -3.2309855 0.00029164693 -0.005072058 -0.00066733746 0.0066143363 -3.2309855 0 1335500 -3.2309855 -3.2309855 0.003385026 0.0054604661 0.0016288845 0.0030657273 -3.2309855 0 1335580 -3.2309855 -3.2309855 3.1364141e-05 3.6013187e-05 0.00011455191 -5.6472671e-05 -3.2309855 0 Loop time of 4.80571 on 1 procs for 448 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 = -3.23084250405 -3.23098549083 -3.23098549083 Force two-norm initial, final = 0.0256221 2.03314e-07 Force max component initial, final = 0.0245044 1.64958e-07 Final line search alpha, max atom move = 1 1.64958e-07 Iterations, force evaluations = 448 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2514 | 4.2514 | 4.2514 | 0.0 | 88.47 Neigh | 0.017772 | 0.017772 | 0.017772 | 0.0 | 0.37 Comm | 0.18901 | 0.18901 | 0.18901 | 0.0 | 3.93 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.02 Other | | 0.3464 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335580 -3.2321612 -3.2321612 -3.6469988 -2.9792992 2.4001551 -10.361852 -3.2321612 0 1335600 -3.2322046 -3.2322046 -1.273975 -1.6180263 -1.8798994 -0.32399945 -3.2322046 0 1335700 -3.2322112 -3.2322112 0.38149826 0.12255918 0.44128203 0.58065356 -3.2322112 0 1335800 -3.2322128 -3.2322128 -0.088495015 0.058330627 -0.10163289 -0.22218278 -3.2322128 0 1335900 -3.2322129 -3.2322129 0.013993244 -0.044824974 0.017429965 0.069374742 -3.2322129 0 1336000 -3.232213 -3.232213 -0.016628665 0.023141684 -0.056309186 -0.016718493 -3.232213 0 1336100 -3.232213 -3.232213 0.0076696228 0.012197252 0.0068341874 0.0039774292 -3.232213 0 1336200 -3.232213 -3.232213 -2.6340901e-05 6.213649e-05 -7.5744729e-05 -6.5414463e-05 -3.232213 0 1336281 -3.232213 -3.232213 1.8150224e-06 -7.3546558e-07 2.4851582e-06 3.6953746e-06 -3.232213 0 Loop time of 7.5531 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 = energy tolerance Energy initial, next-to-last, final = -3.23216123582 -3.23221298105 -3.23221298105 Force two-norm initial, final = 0.0164281 7.28382e-09 Force max component initial, final = 0.0149218 5.3219e-09 Final line search alpha, max atom move = 1 5.3219e-09 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8871 | 6.8871 | 6.8871 | 0.0 | 91.18 Neigh | 0.017931 | 0.017931 | 0.017931 | 0.0 | 0.24 Comm | 0.11594 | 0.11594 | 0.11594 | 0.0 | 1.53 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.017802 | 0.017802 | 0.017802 | 0.0 | 0.24 Other | | 0.514 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336281 -3.2324767 -3.2324767 -0.90523405 -3.9078721 3.4236844 -2.2315144 -3.2324767 0 1336300 -3.2324795 -3.2324795 -0.28717069 -0.41325741 0.013162118 -0.46141678 -3.2324795 0 1336400 -3.2324797 -3.2324797 0.0035678926 0.003233059 0.0029609468 0.004509672 -3.2324797 0 1336500 -3.2324797 -3.2324797 -0.00044287352 -0.00066249217 -0.00098851244 0.00032238405 -3.2324797 0 1336600 -3.2324797 -3.2324797 -3.5436634e-05 -6.7595193e-05 -7.1712359e-05 3.299765e-05 -3.2324797 0 1336700 -3.2324797 -3.2324797 4.229989e-06 1.2038431e-05 -1.3795941e-05 1.4447477e-05 -3.2324797 0 1336800 -3.2324797 -3.2324797 -2.8388415e-06 -1.7130718e-05 2.4294925e-06 6.1847014e-06 -3.2324797 0 1336900 -3.2324797 -3.2324797 -4.1784215e-07 -2.1527058e-07 -7.9860208e-07 -2.3965378e-07 -3.2324797 0 1337000 -3.2324797 -3.2324797 1.9951057e-08 -2.3245328e-08 2.8304203e-08 5.4794298e-08 -3.2324797 0 1337100 -3.2324797 -3.2324797 -1.1072113e-08 -1.3548709e-08 -7.9961045e-10 -1.8868019e-08 -3.2324797 0 1337199 -3.2324797 -3.2324797 -5.4794422e-10 -3.3269745e-09 -1.5159621e-09 3.1991039e-09 -3.2324797 0 Loop time of 9.85902 on 1 procs for 918 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2324767483 -3.23247974263 -3.23247974263 Force two-norm initial, final = 0.00819019 7.56694e-12 Force max component initial, final = 0.00562646 4.79049e-12 Final line search alpha, max atom move = 1 4.79049e-12 Iterations, force evaluations = 918 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7202 | 8.7202 | 8.7202 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2896 | 0.2896 | 0.2896 | 0.0 | 2.94 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0019722 | 0.0019722 | 0.0019722 | 0.0 | 0.02 Other | | 0.8469 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337199 -3.2318409 -3.2318409 1.7964182 -4.4590724 4.2014921 5.646835 -3.2318409 0 1337200 -3.2318425 -3.2318425 -1.7973015 -2.3256826 -0.99339611 -2.0728257 -3.2318425 0 1337300 -3.2318562 -3.2318562 0.07247535 0.046144933 0.071300855 0.099980262 -3.2318562 0 1337400 -3.2318562 -3.2318562 -0.015979644 -0.026808407 -0.024923221 0.0037926977 -3.2318562 0 1337500 -3.2318562 -3.2318562 -0.00011931297 0.00042946566 0.00030143562 -0.0010888402 -3.2318562 0 1337559 -3.2318562 -3.2318562 2.0607357e-06 -1.48871e-05 -2.2373712e-05 4.3443019e-05 -3.2318562 0 Loop time of 3.8682 on 1 procs for 360 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 = -3.23184091006 -3.23185622495 -3.23185622495 Force two-norm initial, final = 0.0122043 9.26132e-08 Force max component initial, final = 0.00812979 6.25426e-08 Final line search alpha, max atom move = 0.5 3.12713e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.596 | 3.596 | 3.596 | 0.0 | 92.96 Neigh | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.04 Comm | 0.034207 | 0.034207 | 0.034207 | 0.0 | 0.88 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.02 Other | | 0.2356 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337559 -3.2305372 -3.2305372 3.8622985 -4.5649466 4.5425572 11.609285 -3.2305372 0 1337600 -3.2305948 -3.2305948 -0.19126289 -0.38980343 0.34891567 -0.5329009 -3.2305948 0 1337700 -3.2305968 -3.2305968 -0.0041832156 -0.021154705 -0.0036522652 0.012257323 -3.2305968 0 1337800 -3.2305968 -3.2305968 -0.00080495413 8.1100871e-05 -0.0012410213 -0.0012549419 -3.2305968 0 1337900 -3.2305968 -3.2305968 -1.2540436e-05 -1.4888437e-05 -1.7378895e-06 -2.0994982e-05 -3.2305968 0 1337914 -3.2305968 -3.2305968 -4.3921197e-08 -1.0891028e-07 4.7400309e-09 -2.7593339e-08 -3.2305968 0 Loop time of 3.90476 on 1 procs for 355 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 = -3.23053722958 -3.23059681077 -3.23059681077 Force two-norm initial, final = 0.0196662 1.2382e-08 Force max component initial, final = 0.0167156 2.54347e-09 Final line search alpha, max atom move = 0.5 1.27173e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4878 | 3.4878 | 3.4878 | 0.0 | 89.32 Neigh | 0.0030649 | 0.0030649 | 0.0030649 | 0.0 | 0.08 Comm | 0.099488 | 0.099488 | 0.099488 | 0.0 | 2.55 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.02 Other | | 0.3134 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337914 -3.2319438 -3.2319438 -4.1598193 -0.75245108 0.19178675 -11.918793 -3.2319438 0 1338000 -3.2320115 -3.2320115 0.098546379 0.27959109 -0.20549148 0.22153953 -3.2320115 0 1338100 -3.2320123 -3.2320123 0.070511691 0.0090826256 0.13773486 0.064717593 -3.2320123 0 1338200 -3.2320124 -3.2320124 0.026317154 0.038989223 0.0097287642 0.030233475 -3.2320124 0 1338300 -3.2320124 -3.2320124 -0.0095744627 -0.01273441 -0.0019239636 -0.014065014 -3.2320124 0 1338400 -3.2320124 -3.2320124 -0.0011669166 -0.0012167257 -0.0012685863 -0.0010154379 -3.2320124 0 1338450 -3.2320124 -3.2320124 -0.00018692574 -0.00050995455 -3.4884414e-05 -1.5938262e-05 -3.2320124 0 Loop time of 5.85232 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23194381111 -3.23201244124 -3.23201244124 Force two-norm initial, final = 0.017837 8.60789e-07 Force max component initial, final = 0.0171648 7.34226e-07 Final line search alpha, max atom move = 1 7.34226e-07 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2284 | 5.2284 | 5.2284 | 0.0 | 89.34 Neigh | 0.019379 | 0.019379 | 0.019379 | 0.0 | 0.33 Comm | 0.096318 | 0.096318 | 0.096318 | 0.0 | 1.65 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.02 Other | | 0.5067 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338450 -3.2304947 -3.2304947 4.50429 -4.8157258 5.0680183 13.260577 -3.2304947 0 1338500 -3.2305672 -3.2305672 0.39230845 0.26403942 0.98090097 -0.068015049 -3.2305672 0 1338600 -3.2305711 -3.2305711 -0.14859075 -0.11262807 -0.44583747 0.11269329 -3.2305711 0 1338700 -3.2305716 -3.2305716 -0.13548383 -0.054571794 -0.041431354 -0.31044835 -3.2305716 0 1338800 -3.2305717 -3.2305717 0.0085902465 0.010267726 0.038576259 -0.023073246 -3.2305717 0 1338900 -3.2305717 -3.2305717 0.0055495778 -0.012348725 0.010659455 0.018338004 -3.2305717 0 1339000 -3.2305717 -3.2305717 0.0071947614 0.020880549 0.003032734 -0.0023289993 -3.2305717 0 1339100 -3.2305717 -3.2305717 -0.001623865 -0.0014967697 -0.0012118695 -0.0021629557 -3.2305717 0 1339200 -3.2305717 -3.2305717 -1.3312394e-05 2.0156073e-06 -2.5874788e-05 -1.6078002e-05 -3.2305717 0 1339235 -3.2305717 -3.2305717 2.0163755e-06 -9.7306194e-05 0.00012278721 -1.9431889e-05 -3.2305717 0 Loop time of 8.51918 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23049467367 -3.23057172919 -3.23057172919 Force two-norm initial, final = 0.0222239 2.29763e-07 Force max component initial, final = 0.0190926 1.76808e-07 Final line search alpha, max atom move = 1 1.76808e-07 Iterations, force evaluations = 785 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7615 | 7.7615 | 7.7615 | 0.0 | 91.11 Neigh | 0.02237 | 0.02237 | 0.02237 | 0.0 | 0.26 Comm | 0.20643 | 0.20643 | 0.20643 | 0.0 | 2.42 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.017998 | 0.017998 | 0.017998 | 0.0 | 0.21 Other | | 0.5106 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 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 : 1339235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339235 -3.2289007 -3.2289007 5.0820737 -4.2181431 4.6274976 14.836867 -3.2289007 0 1339300 -3.2289941 -3.2289941 -0.097455662 -0.2074367 -0.0148367 -0.070093584 -3.2289941 0 1339400 -3.2289948 -3.2289948 -0.060387256 -0.12816941 -0.014065858 -0.038926498 -3.2289948 0 1339500 -3.2289948 -3.2289948 -0.042992881 -0.047032555 -0.051056077 -0.03089001 -3.2289948 0 1339600 -3.2289948 -3.2289948 0.0020342767 0.0015717862 0.0025000849 0.0020309591 -3.2289948 0 1339700 -3.2289948 -3.2289948 0.00040774256 0.00024913203 0.00025213201 0.00072196365 -3.2289948 0 1339792 -3.2289948 -3.2289948 5.4396208e-05 -0.00010793042 -0.00033851003 0.00060962907 -3.2289948 0 Loop time of 6.03751 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 = -3.22890065001 -3.22899480356 -3.22899480356 Force two-norm initial, final = 0.0239242 1.09081e-06 Force max component initial, final = 0.0213672 8.779e-07 Final line search alpha, max atom move = 1 8.779e-07 Iterations, force evaluations = 557 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4987 | 5.4987 | 5.4987 | 0.0 | 91.08 Neigh | 0.053615 | 0.053615 | 0.053615 | 0.0 | 0.89 Comm | 0.17438 | 0.17438 | 0.17438 | 0.0 | 2.89 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.00 Modify | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 0.02 Other | | 0.3094 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 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 : 1339792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339792 -3.2274024 -3.2274024 4.9420357 -3.498783 3.9496257 14.375264 -3.2274024 0 1339800 -3.227463 -3.227463 1.1721135 1.5403728 0.11886566 1.857102 -3.227463 0 1339900 -3.22749 -3.22749 0.17702387 0.09837087 -0.031030614 0.46373135 -3.22749 0 1340000 -3.2274901 -3.2274901 0.0054913329 -0.0087507018 0.0077859655 0.017438735 -3.2274901 0 1340100 -3.2274902 -3.2274902 0.0082706641 -0.0082149932 0.031873713 0.0011532726 -3.2274902 0 1340200 -3.2274902 -3.2274902 -0.0014286711 -0.00080038791 -0.0023827317 -0.0011028936 -3.2274902 0 1340300 -3.2274902 -3.2274902 0.00059041812 0.00059498334 0.00050596564 0.00067030539 -3.2274902 0 1340375 -3.2274902 -3.2274902 -0.00013655479 -0.00070303511 4.5740264e-06 0.00028879671 -3.2274902 0 Loop time of 6.36335 on 1 procs for 583 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22740238504 -3.22749015135 -3.22749015135 Force two-norm initial, final = 0.02277 1.10888e-06 Force max component initial, final = 0.0207082 1.01315e-06 Final line search alpha, max atom move = 1 1.01315e-06 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6846 | 5.6846 | 5.6846 | 0.0 | 89.33 Neigh | 0.01941 | 0.01941 | 0.01941 | 0.0 | 0.31 Comm | 0.12745 | 0.12745 | 0.12745 | 0.0 | 2.00 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0012729 | 0.0012729 | 0.0012729 | 0.0 | 0.02 Other | | 0.5304 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340375 -3.2261204 -3.2261204 4.3360464 -2.7424389 3.172551 12.578027 -3.2261204 0 1340400 -3.2261824 -3.2261824 -0.35056187 -0.41158537 -0.39922415 -0.2408761 -3.2261824 0 1340500 -3.2261876 -3.2261876 -0.021736734 -0.081936632 -0.22537218 0.24209861 -3.2261876 0 1340600 -3.2261877 -3.2261877 -0.010047068 -0.033742736 -0.0022500176 0.005851549 -3.2261877 0 1340700 -3.2261877 -3.2261877 -0.016530037 -0.034357253 -0.011584979 -0.0036478792 -3.2261877 0 1340800 -3.2261877 -3.2261877 -0.00022243512 0.0014284091 -0.0008881109 -0.0012076036 -3.2261877 0 1340900 -3.2261877 -3.2261877 -0.0018586159 -0.0039318631 -0.001195423 -0.00044856154 -3.2261877 0 1341000 -3.2261877 -3.2261877 3.5399383e-05 -0.00041503418 6.8590366e-05 0.00045264196 -3.2261877 0 1341081 -3.2261877 -3.2261877 -4.6414361e-09 -1.5170225e-06 1.6901078e-06 -1.8700959e-07 -3.2261877 0 Loop time of 7.66356 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 = -3.22612044798 -3.22618771617 -3.22618771617 Force two-norm initial, final = 0.0197235 9.50259e-09 Force max component initial, final = 0.0181242 2.43587e-09 Final line search alpha, max atom move = 0.5 1.21794e-09 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8761 | 6.8761 | 6.8761 | 0.0 | 89.73 Neigh | 0.035675 | 0.035675 | 0.035675 | 0.0 | 0.47 Comm | 0.18609 | 0.18609 | 0.18609 | 0.0 | 2.43 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 0.02 Other | | 0.5638 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24967 ave 24967 max 24967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24967 Ave neighs/atom = 215.233 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341081 -3.2251165 -3.2251165 3.4565465 -2.0078782 2.3813154 9.9962022 -3.2251165 0 1341100 -3.2251543 -3.2251543 0.43238244 0.38929304 0.21920498 0.68864931 -3.2251543 0 1341200 -3.2251593 -3.2251593 0.027943124 0.026334025 0.027271502 0.030223844 -3.2251593 0 1341300 -3.2251593 -3.2251593 -0.008218937 0.0036874123 -0.0098732508 -0.018470973 -3.2251593 0 1341389 -3.2251593 -3.2251593 -0.0001099427 -0.00013765353 -0.00025252444 6.0349866e-05 -3.2251593 0 Loop time of 3.36194 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 = -3.22511650539 -3.22515928395 -3.22515928395 Force two-norm initial, final = 0.0155784 5.73726e-07 Force max component initial, final = 0.0144076 3.64032e-07 Final line search alpha, max atom move = 1 3.64032e-07 Iterations, force evaluations = 308 615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9795 | 2.9795 | 2.9795 | 0.0 | 88.62 Neigh | 0.039733 | 0.039733 | 0.039733 | 0.0 | 1.18 Comm | 0.048143 | 0.048143 | 0.048143 | 0.0 | 1.43 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.016978 | 0.016978 | 0.016978 | 0.0 | 0.51 Other | | 0.2775 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341389 -3.2244192 -3.2244192 2.4261112 -1.3190992 1.6023843 6.9950485 -3.2244192 0 1341400 -3.2244362 -3.2244362 -0.20344151 0.057667868 -0.2084993 -0.45949308 -3.2244362 0 1341500 -3.2244404 -3.2244404 -0.11760692 -0.135349 -0.12427446 -0.093197301 -3.2244404 0 1341600 -3.2244404 -3.2244404 0.0061182031 0.0041169486 0.0093675766 0.0048700839 -3.2244404 0 1341700 -3.2244404 -3.2244404 -1.3601391e-05 -1.2300669e-05 -1.0100649e-05 -1.8402856e-05 -3.2244404 0 1341776 -3.2244404 -3.2244404 -4.2114027e-06 4.1814547e-06 -8.8881459e-06 -7.9275168e-06 -3.2244404 0 Loop time of 4.19117 on 1 procs for 387 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22441920443 -3.22444039449 -3.22444039449 Force two-norm initial, final = 0.0108577 1.91373e-08 Force max component initial, final = 0.0100841 1.2815e-08 Final line search alpha, max atom move = 1 1.2815e-08 Iterations, force evaluations = 387 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.732 | 3.732 | 3.732 | 0.0 | 89.04 Neigh | 0.035626 | 0.035626 | 0.035626 | 0.0 | 0.85 Comm | 0.14993 | 0.14993 | 0.14993 | 0.0 | 3.58 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.02 Other | | 0.2726 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341776 -3.2240405 -3.2240405 1.3183456 -0.70821685 0.85622617 3.8070275 -3.2240405 0 1341800 -3.2240463 -3.2240463 0.52533804 0.51999153 1.0181567 0.03786586 -3.2240463 0 1341900 -3.2240469 -3.2240469 0.023651923 0.00534357 0.0028646911 0.062747507 -3.2240469 0 1342000 -3.2240469 -3.2240469 0.005285237 0.0011730533 0.0061094405 0.0085732172 -3.2240469 0 1342100 -3.2240469 -3.2240469 0.0063291327 0.0010416907 0.0096807291 0.0082649785 -3.2240469 0 1342191 -3.2240469 -3.2240469 -1.3897452e-05 -4.9264247e-06 -2.1047225e-05 -1.5718708e-05 -3.2240469 0 Loop time of 4.50133 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22404049948 -3.22404689049 -3.22404689049 Force two-norm initial, final = 0.00590265 4.48427e-08 Force max component initial, final = 0.00548906 3.03487e-08 Final line search alpha, max atom move = 0.5 1.51743e-08 Iterations, force evaluations = 415 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0722 | 4.0722 | 4.0722 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12252 | 0.12252 | 0.12252 | 0.0 | 2.72 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.00 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.02 Other | | 0.3055 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342191 -3.223984 -3.223984 0.2127642 -0.10384512 0.1405798 0.60155793 -3.223984 0 1342200 -3.2239841 -3.2239841 -0.023297688 0.080102269 -0.11093928 -0.03905605 -3.2239841 0 1342300 -3.2239841 -3.2239841 -0.00031927906 -0.0069092417 0.011448225 -0.0054968206 -3.2239841 0 1342400 -3.2239841 -3.2239841 0.0011067896 -0.0021491643 -0.00025232426 0.0057218572 -3.2239841 0 1342500 -3.2239841 -3.2239841 0.00033256186 0.00086529847 -5.6479118e-05 0.00018886622 -3.2239841 0 1342546 -3.2239841 -3.2239841 -1.2257447e-08 -5.0004875e-07 1.3632002e-07 3.2695639e-07 -3.2239841 0 Loop time of 3.86128 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 = -3.2239839626 -3.2239841293 -3.2239841293 Force two-norm initial, final = 0.00093362 3.2399e-08 Force max component initial, final = 0.000867412 7.24107e-09 Final line search alpha, max atom move = 0.5 3.62053e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6114 | 3.6114 | 3.6114 | 0.0 | 93.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05022 | 0.05022 | 0.05022 | 0.0 | 1.30 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.02 Other | | 0.1987 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342546 -3.2242499 -3.2242499 -0.87086778 0.46753934 -0.55015015 -2.5299925 -3.2242499 0 1342600 -3.2242527 -3.2242527 0.013396573 0.10937645 -0.020623219 -0.048563514 -3.2242527 0 1342700 -3.2242528 -3.2242528 0.0026027417 0.020713667 0.0083137733 -0.021219216 -3.2242528 0 1342800 -3.2242528 -3.2242528 -0.00071260566 0.0031006956 0.00079633708 -0.0060348496 -3.2242528 0 1342900 -3.2242528 -3.2242528 -1.3606404e-05 -2.2903447e-05 -1.1561158e-05 -6.3546073e-06 -3.2242528 0 1342922 -3.2242528 -3.2242528 -6.1384403e-06 -6.3464546e-06 -5.4605991e-05 4.2537125e-05 -3.2242528 0 Loop time of 4.06084 on 1 procs for 376 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 = -3.22424994709 -3.22425284338 -3.22425284338 Force two-norm initial, final = 0.00391499 5.44208e-07 Force max component initial, final = 0.00364815 9.12894e-08 Final line search alpha, max atom move = 0.5 4.56447e-08 Iterations, force evaluations = 376 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7094 | 3.7094 | 3.7094 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051268 | 0.051268 | 0.051268 | 0.0 | 1.26 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.00 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.02 Other | | 0.2992 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342922 -3.2248356 -3.2248356 -1.9289341 1.0236174 -1.234894 -5.5755258 -3.2248356 0 1343000 -3.2248494 -3.2248494 -0.035439444 0.15239599 -0.33758305 0.078868727 -3.2248494 0 1343100 -3.2248497 -3.2248497 -0.016586467 0.0013634769 -0.030299871 -0.020823007 -3.2248497 0 1343200 -3.2248497 -3.2248497 0.00019761463 0.014431841 0.0091932965 -0.023032294 -3.2248497 0 1343300 -3.2248497 -3.2248497 -0.0045808669 -0.0072068221 -0.0035046668 -0.0030311117 -3.2248497 0 1343400 -3.2248497 -3.2248497 -0.0021023283 -0.0036970298 -0.0015773469 -0.0010326083 -3.2248497 0 1343500 -3.2248497 -3.2248497 -0.00025636679 -0.00031642679 -9.2713529e-05 -0.00035996004 -3.2248497 0 1343600 -3.2248497 -3.2248497 -7.8434146e-06 1.0080094e-05 -1.8050318e-05 -1.556002e-05 -3.2248497 0 1343628 -3.2248497 -3.2248497 1.5123975e-08 -6.0441579e-08 1.4261739e-07 -3.6803882e-08 -3.2248497 0 Loop time of 7.70175 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 = -3.22483555044 -3.22484972917 -3.22484972917 Force two-norm initial, final = 0.00863072 7.76877e-09 Force max component initial, final = 0.00803925 1.86242e-09 Final line search alpha, max atom move = 0.5 9.31211e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9478 | 6.9478 | 6.9478 | 0.0 | 90.21 Neigh | 0.017847 | 0.017847 | 0.017847 | 0.0 | 0.23 Comm | 0.1535 | 0.1535 | 0.1535 | 0.0 | 1.99 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0015903 | 0.0015903 | 0.0015903 | 0.0 | 0.02 Other | | 0.5808 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343628 -3.2257315 -3.2257315 -2.8916755 1.6062398 -1.9130368 -8.3682295 -3.2257315 0 1343700 -3.2257627 -3.2257627 0.32468275 0.58955805 -0.41316537 0.79765558 -3.2257627 0 1343800 -3.225764 -3.225764 0.014844695 -0.053829067 0.067585194 0.030777957 -3.225764 0 1343900 -3.225764 -3.225764 -0.0024608061 0.003058577 -0.016245129 0.0058041333 -3.225764 0 1344000 -3.225764 -3.225764 -0.0026100521 -0.0026347012 0.00019250708 -0.0053879621 -3.225764 0 1344100 -3.225764 -3.225764 -0.0011503885 -5.2743593e-05 -0.002700638 -0.00069778384 -3.225764 0 1344200 -3.225764 -3.225764 0.00021563777 0.00034042439 -3.1748771e-05 0.00033823768 -3.225764 0 1344300 -3.225764 -3.225764 3.1384813e-05 -2.6087498e-05 0.00011035232 9.8896161e-06 -3.225764 0 1344400 -3.225764 -3.225764 -1.0384463e-07 -3.6684957e-07 2.9763152e-07 -2.4231585e-07 -3.225764 0 1344500 -3.225764 -3.225764 -5.3012891e-08 -1.4964785e-07 1.5392719e-08 -2.4783543e-08 -3.225764 0 1344600 -3.225764 -3.225764 -6.7075464e-08 -2.398965e-07 1.1081189e-07 -7.2141789e-08 -3.225764 0 1344685 -3.225764 -3.225764 -9.9322005e-11 -3.1890676e-10 -1.0991174e-10 1.3085248e-10 -3.225764 0 Loop time of 11.6219 on 1 procs for 1057 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 = -3.22573153009 -3.2257640328 -3.2257640328 Force two-norm initial, final = 0.0129913 1.44881e-11 Force max component initial, final = 0.0120645 2.92424e-12 Final line search alpha, max atom move = 0.5 1.46212e-12 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.524 | 10.524 | 10.524 | 0.0 | 90.55 Neigh | 0.017888 | 0.017888 | 0.017888 | 0.0 | 0.15 Comm | 0.23346 | 0.23346 | 0.23346 | 0.0 | 2.01 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0024626 | 0.0024626 | 0.0024626 | 0.0 | 0.02 Other | | 0.8439 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344685 -3.2269148 -3.2269148 -3.7322193 2.195318 -2.5917962 -10.80018 -3.2269148 0 1344700 -3.2269597 -3.2269597 0.30916214 0.95227677 0.94416078 -0.96895114 -3.2269597 0 1344800 -3.2269681 -3.2269681 -0.17572905 -0.44196436 -0.4546692 0.36944641 -3.2269681 0 1344900 -3.2269692 -3.2269692 0.09557807 0.23466116 0.12289934 -0.070826288 -3.2269692 0 1345000 -3.2269696 -3.2269696 0.036129229 -0.096118534 0.047664773 0.15684145 -3.2269696 0 1345100 -3.2269697 -3.2269697 -0.0095492688 -0.020298883 -0.0062239886 -0.0021249348 -3.2269697 0 1345200 -3.2269697 -3.2269697 -0.00044026332 -0.00092953605 -0.00017477874 -0.00021647518 -3.2269697 0 1345300 -3.2269697 -3.2269697 -5.1991199e-06 -5.67925e-05 2.9829271e-05 1.136587e-05 -3.2269697 0 1345391 -3.2269697 -3.2269697 -1.8509592e-08 -1.3902916e-07 -6.1951855e-08 1.4545224e-07 -3.2269697 0 Loop time of 7.74176 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22691476767 -3.22696971841 -3.22696971841 Force two-norm initial, final = 0.0168399 9.26578e-09 Force max component initial, final = 0.0155677 2.10446e-09 Final line search alpha, max atom move = 0.5 1.05223e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9116 | 6.9116 | 6.9116 | 0.0 | 89.28 Neigh | 0.01948 | 0.01948 | 0.01948 | 0.0 | 0.25 Comm | 0.29631 | 0.29631 | 0.29631 | 0.0 | 3.83 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.017853 | 0.017853 | 0.017853 | 0.0 | 0.23 Other | | 0.4962 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345391 -3.2283352 -3.2283352 -4.3481236 2.8304152 -3.2548977 -12.619888 -3.2283352 0 1345400 -3.2283874 -3.2283874 -1.6996734 -1.1504509 -0.3870014 -3.5615678 -3.2283874 0 1345500 -3.2284106 -3.2284106 0.27157939 -0.015354464 0.3012865 0.52880614 -3.2284106 0 1345600 -3.2284113 -3.2284113 -0.045268366 -0.026823816 -0.017453118 -0.091528165 -3.2284113 0 1345700 -3.2284113 -3.2284113 0.0086309876 0.016365206 -3.0237264e-05 0.009557994 -3.2284113 0 1345800 -3.2284113 -3.2284113 0.022702981 0.017932827 0.029578344 0.020597771 -3.2284113 0 1345868 -3.2284113 -3.2284113 -1.2802259e-05 -2.4285253e-05 -9.8492988e-06 -4.2722242e-06 -3.2284113 0 Loop time of 5.1961 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22833520459 -3.22841134112 -3.22841134112 Force two-norm initial, final = 0.019832 4.39334e-07 Force max component initial, final = 0.0181864 1.01319e-07 Final line search alpha, max atom move = 0.5 5.06594e-08 Iterations, force evaluations = 477 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7104 | 4.7104 | 4.7104 | 0.0 | 90.65 Neigh | 0.019425 | 0.019425 | 0.019425 | 0.0 | 0.37 Comm | 0.10978 | 0.10978 | 0.10978 | 0.0 | 2.11 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.02 Other | | 0.3552 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345868 -3.229896 -3.229896 -4.635714 3.4658216 -3.8776558 -13.495308 -3.229896 0 1345900 -3.2299732 -3.2299732 -0.45376792 0.65858716 -0.90793972 -1.1119512 -3.2299732 0 1346000 -3.2299824 -3.2299824 0.28987519 0.40399678 -0.31496008 0.78058887 -3.2299824 0 1346100 -3.229984 -3.229984 0.0088541729 -0.11703114 0.15645066 -0.012856995 -3.229984 0 1346200 -3.229984 -3.229984 0.027489657 0.077010362 -0.014313332 0.01977194 -3.229984 0 1346300 -3.2299841 -3.2299841 0.0068886953 0.020383111 0.0073556456 -0.0070726704 -3.2299841 0 1346400 -3.2299841 -3.2299841 0.0033109858 0.0045911319 0.005337507 4.3184391e-06 -3.2299841 0 1346500 -3.2299841 -3.2299841 0.00031763898 0.00026175771 0.0008288473 -0.00013768807 -3.2299841 0 1346600 -3.2299841 -3.2299841 -7.7225795e-06 4.1016998e-05 -4.5856116e-05 -1.8328621e-05 -3.2299841 0 1346700 -3.2299841 -3.2299841 2.0955567e-07 1.8884892e-07 6.3681604e-07 -1.9699794e-07 -3.2299841 0 1346755 -3.2299841 -3.2299841 -2.5657066e-09 -6.5216875e-08 1.0270173e-08 4.7249582e-08 -3.2299841 0 Loop time of 9.6935 on 1 procs for 887 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2298959829 -3.229984072 -3.229984072 Force two-norm initial, final = 0.0214935 1.40207e-10 Force max component initial, final = 0.0194427 9.39186e-11 Final line search alpha, max atom move = 1 9.39186e-11 Iterations, force evaluations = 887 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6993 | 8.6993 | 8.6993 | 0.0 | 89.74 Neigh | 0.021019 | 0.021019 | 0.021019 | 0.0 | 0.22 Comm | 0.17553 | 0.17553 | 0.17553 | 0.0 | 1.81 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.0020752 | 0.0020752 | 0.0020752 | 0.0 | 0.02 Other | | 0.7952 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25017 ave 25017 max 25017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25017 Ave neighs/atom = 215.664 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346755 -3.2314299 -3.2314299 -4.4105384 4.0867942 -4.3929235 -12.925486 -3.2314299 0 1346800 -3.2315066 -3.2315066 0.27514979 0.45069934 0.72257863 -0.3478286 -3.2315066 0 1346900 -3.2315113 -3.2315113 0.032025616 0.023297546 0.051441593 0.021337709 -3.2315113 0 1347000 -3.2315114 -3.2315114 -0.0015523514 0.026274566 -0.0010335781 -0.029898042 -3.2315114 0 1347100 -3.2315114 -3.2315114 -0.0019185609 -0.0004538248 -0.0041108286 -0.0011910292 -3.2315114 0 1347200 -3.2315114 -3.2315114 -4.5813772e-05 -1.5184189e-05 -2.1438334e-05 -0.00010081879 -3.2315114 0 1347270 -3.2315114 -3.2315114 4.6809076e-06 -5.9409569e-06 -3.7278984e-06 2.3711578e-05 -3.2315114 0 Loop time of 5.63827 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2314299097 -3.23151141917 -3.23151141917 Force two-norm initial, final = 0.0211471 4.13619e-08 Force max component initial, final = 0.0186165 3.41539e-08 Final line search alpha, max atom move = 1 3.41539e-08 Iterations, force evaluations = 515 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.017 | 5.017 | 5.017 | 0.0 | 88.98 Neigh | 0.0047021 | 0.0047021 | 0.0047021 | 0.0 | 0.08 Comm | 0.16046 | 0.16046 | 0.16046 | 0.0 | 2.85 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.02 Other | | 0.4547 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347270 -3.2326815 -3.2326815 -3.4689506 4.599497 -4.7016453 -10.304703 -3.2326815 0 1347300 -3.2327275 -3.2327275 0.24592515 -0.12222725 0.81943482 0.040567869 -3.2327275 0 1347400 -3.2327329 -3.2327329 -0.1857258 -0.19185588 0.084349192 -0.44967072 -3.2327329 0 1347500 -3.2327338 -3.2327338 0.07065728 0.17045364 0.083352668 -0.041834466 -3.2327338 0 1347600 -3.2327338 -3.2327338 -0.012981509 0.027548661 -0.041538767 -0.024954423 -3.2327338 0 1347700 -3.2327338 -3.2327338 -0.013212354 -0.013904011 -0.013977691 -0.011755361 -3.2327338 0 1347800 -3.2327338 -3.2327338 -0.0022545595 -0.0027201409 0.011769708 -0.015813245 -3.2327338 0 1347900 -3.2327338 -3.2327338 -0.0016225217 -0.0015290604 0.0019498443 -0.005288349 -3.2327338 0 1348000 -3.2327338 -3.2327338 -0.00015017619 -0.00032003447 0.00034220694 -0.00047270104 -3.2327338 0 1348100 -3.2327338 -3.2327338 0.0042766022 -0.0027697601 0.0097218237 0.005877743 -3.2327338 0 1348161 -3.2327338 -3.2327338 -1.3923929e-05 -2.1599705e-05 -1.5758072e-06 -1.8596275e-05 -3.2327338 0 Loop time of 9.65148 on 1 procs for 891 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23268152845 -3.23273383904 -3.23273383904 Force two-norm initial, final = 0.0180735 6.95636e-08 Force max component initial, final = 0.0148379 3.1089e-08 Final line search alpha, max atom move = 1 3.1089e-08 Iterations, force evaluations = 891 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7024 | 8.7024 | 8.7024 | 0.0 | 90.17 Neigh | 0.0030873 | 0.0030873 | 0.0030873 | 0.0 | 0.03 Comm | 0.23951 | 0.23951 | 0.23951 | 0.0 | 2.48 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0019596 | 0.0019596 | 0.0019596 | 0.0 | 0.02 Other | | 0.7041 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348161 -3.2333256 -3.2333256 -1.6686052 4.857127 -4.6785714 -5.1843712 -3.2333256 0 1348200 -3.2333393 -3.2333393 -0.035149954 -0.28913949 0.1373848 0.046304822 -3.2333393 0 1348300 -3.2333397 -3.2333397 -0.0064519495 0.01438045 -0.08396138 0.050225081 -3.2333397 0 1348400 -3.2333397 -3.2333397 -0.0037912924 -0.010085416 -0.0013489069 6.0446057e-05 -3.2333397 0 1348500 -3.2333397 -3.2333397 -0.0038376182 -0.0019878638 -0.0076223209 -0.0019026698 -3.2333397 0 1348600 -3.2333397 -3.2333397 1.540485e-05 -2.8307467e-05 0.00012539801 -5.0875989e-05 -3.2333397 0 1348693 -3.2333397 -3.2333397 2.5153522e-05 3.5860612e-05 4.7616001e-05 -8.016046e-06 -3.2333397 0 Loop time of 5.79412 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23332556785 -3.23333968173 -3.23333968173 Force two-norm initial, final = 0.012421 8.67285e-08 Force max component initial, final = 0.00746361 6.85552e-08 Final line search alpha, max atom move = 1 6.85552e-08 Iterations, force evaluations = 532 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2224 | 5.2224 | 5.2224 | 0.0 | 90.13 Neigh | 0.017853 | 0.017853 | 0.017853 | 0.0 | 0.31 Comm | 0.12422 | 0.12422 | 0.12422 | 0.0 | 2.14 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.017403 | 0.017403 | 0.017403 | 0.0 | 0.30 Other | | 0.412 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348693 -3.2330582 -3.2330582 0.9559362 4.728243 -4.2236458 2.3632114 -3.2330582 0 1348700 -3.2330609 -3.2330609 0.19125594 0.12923921 0.085611306 0.35891731 -3.2330609 0 1348800 -3.2330617 -3.2330617 0.016173443 0.015932782 0.01258174 0.020005807 -3.2330617 0 1348900 -3.2330617 -3.2330617 -0.00079676039 -0.0016696999 -0.0034066385 0.0026860572 -3.2330617 0 1349000 -3.2330617 -3.2330617 -0.0015811754 -0.0020027106 -0.0013340496 -0.0014067659 -3.2330617 0 1349046 -3.2330617 -3.2330617 -1.192751e-05 -4.5556313e-05 -5.0602911e-05 6.0376693e-05 -3.2330617 0 Loop time of 3.85616 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 = -3.23305815093 -3.23306166825 -3.23306166825 Force two-norm initial, final = 0.00978545 2.57428e-07 Force max component initial, final = 0.00680633 8.6912e-08 Final line search alpha, max atom move = 0.5 4.3456e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5336 | 3.5336 | 3.5336 | 0.0 | 91.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066332 | 0.066332 | 0.066332 | 0.0 | 1.72 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.02 Other | | 0.2553 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349046 -3.2317516 -3.2317516 3.9849166 4.0717369 -3.3794452 11.262458 -3.2317516 0 1349100 -3.2318065 -3.2318065 0.16116547 0.26925793 0.25104108 -0.036802597 -3.2318065 0 1349200 -3.2318075 -3.2318075 -0.0036468671 -0.025423673 -0.02227275 0.036755822 -3.2318075 0 1349300 -3.2318075 -3.2318075 -0.0003940623 0.00011383959 0.00023543552 -0.001531462 -3.2318075 0 1349400 -3.2318075 -3.2318075 1.7289281e-07 -0.00011487998 0.0001114989 3.8997601e-06 -3.2318075 0 1349403 -3.2318075 -3.2318075 2.5547522e-06 2.8000971e-05 -2.1506945e-05 1.1702308e-06 -3.2318075 0 Loop time of 3.96177 on 1 procs for 357 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23175162553 -3.23180751465 -3.23180751465 Force two-norm initial, final = 0.018473 9.57094e-08 Force max component initial, final = 0.0162132 4.03153e-08 Final line search alpha, max atom move = 0.5 2.01576e-08 Iterations, force evaluations = 357 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6203 | 3.6203 | 3.6203 | 0.0 | 91.38 Neigh | 0.0031042 | 0.0031042 | 0.0031042 | 0.0 | 0.08 Comm | 0.071481 | 0.071481 | 0.071481 | 0.0 | 1.80 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.02 Other | | 0.2658 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349403 -3.2295597 -3.2295597 6.7745015 2.9937785 -2.3210561 19.650782 -3.2295597 0 1349500 -3.229722 -3.229722 0.027100549 0.026345848 0.010267911 0.044687886 -3.229722 0 1349600 -3.229722 -3.229722 0.0051000643 0.0068231701 0.0044214627 0.0040555602 -3.229722 0 1349700 -3.229722 -3.229722 0.00014027925 0.00018150921 0.00015249615 8.6832384e-05 -3.229722 0 1349779 -3.229722 -3.229722 3.3901075e-07 1.013959e-06 -6.5081467e-07 6.5388791e-07 -3.229722 0 Loop time of 4.16372 on 1 procs for 376 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22955973317 -3.22972201695 -3.22972201695 Force two-norm initial, final = 0.0298608 2.03747e-09 Force max component initial, final = 0.0282946 1.46054e-09 Final line search alpha, max atom move = 1 1.46054e-09 Iterations, force evaluations = 376 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7189 | 3.7189 | 3.7189 | 0.0 | 89.32 Neigh | 0.037369 | 0.037369 | 0.037369 | 0.0 | 0.90 Comm | 0.12153 | 0.12153 | 0.12153 | 0.0 | 2.92 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.017211 | 0.017211 | 0.017211 | 0.0 | 0.41 Other | | 0.2686 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349779 -3.2268437 -3.2268437 8.7506382 1.7365807 -1.3112434 25.826577 -3.2268437 0 1349800 -3.2270875 -3.2270875 0.90775577 0.49951048 0.398752 1.8250048 -3.2270875 0 1349900 -3.2271133 -3.2271133 -0.12967103 -0.20564616 0.046406836 -0.22977378 -3.2271133 0 1350000 -3.2271135 -3.2271135 -0.041296102 -0.015498161 -0.034133369 -0.074256777 -3.2271135 0 1350100 -3.2271136 -3.2271136 -0.07349447 -0.052112206 -0.09787058 -0.070500623 -3.2271136 0 1350200 -3.2271136 -3.2271136 -0.011348282 -0.015679388 -0.0042060659 -0.014159393 -3.2271136 0 1350300 -3.2271136 -3.2271136 0.0036446048 0.0078980896 0.0026806992 0.00035502561 -3.2271136 0 1350400 -3.2271136 -3.2271136 0.00020268042 -0.0016626617 0.0014493307 0.00082137224 -3.2271136 0 1350500 -3.2271136 -3.2271136 -0.00014086544 -6.5908413e-05 -0.00019699824 -0.00015968965 -3.2271136 0 1350600 -3.2271136 -3.2271136 -2.894697e-05 -3.138479e-05 -1.2231265e-05 -4.3224854e-05 -3.2271136 0 1350700 -3.2271136 -3.2271136 -5.4914532e-06 -1.4300392e-05 -2.1360058e-06 -3.79613e-08 -3.2271136 0 1350800 -3.2271136 -3.2271136 -3.9030376e-07 -9.1821302e-07 5.2967239e-07 -7.8237066e-07 -3.2271136 0 1350836 -3.2271136 -3.2271136 -5.2717741e-10 -3.3302407e-08 7.983797e-09 2.3737078e-08 -3.2271136 0 Loop time of 11.5445 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22684369461 -3.22711361507 -3.22711361507 Force two-norm initial, final = 0.0386934 4.72224e-10 Force max component initial, final = 0.0372001 1.02721e-10 Final line search alpha, max atom move = 0.5 5.13607e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.444 | 10.444 | 10.444 | 0.0 | 90.47 Neigh | 0.020966 | 0.020966 | 0.020966 | 0.0 | 0.18 Comm | 0.26492 | 0.26492 | 0.26492 | 0.0 | 2.29 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.018632 | 0.018632 | 0.018632 | 0.0 | 0.16 Other | | 0.7956 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350836 -3.2239827 -3.2239827 9.6792913 0.57033483 -0.52590135 28.99344 -3.2239827 0 1350900 -3.2243091 -3.2243091 -0.32932793 -0.5151798 -0.81058371 0.33777972 -3.2243091 0 1351000 -3.2243144 -3.2243144 0.021279759 0.02437439 -0.035883293 0.07534818 -3.2243144 0 1351100 -3.2243145 -3.2243145 0.042151528 0.024305888 0.055621526 0.04652717 -3.2243145 0 1351200 -3.2243145 -3.2243145 -0.00052044678 -3.5444614e-05 -0.0010581854 -0.00046771035 -3.2243145 0 1351300 -3.2243145 -3.2243145 0.00015777905 0.00025328952 6.1227571e-05 0.00015882007 -3.2243145 0 1351400 -3.2243145 -3.2243145 1.55727e-07 -3.9029971e-05 5.3921667e-05 -1.4424515e-05 -3.2243145 0 1351500 -3.2243145 -3.2243145 -3.7187916e-05 -1.3233839e-05 -5.9563967e-05 -3.876594e-05 -3.2243145 0 1351546 -3.2243145 -3.2243145 1.7069177e-06 -7.4611427e-06 7.3950802e-06 5.1868155e-06 -3.2243145 0 Loop time of 7.75599 on 1 procs for 710 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 = -3.22398273351 -3.22431449394 -3.22431449394 Force two-norm initial, final = 0.0432866 2.03842e-08 Force max component initial, final = 0.0417815 1.07593e-08 Final line search alpha, max atom move = 0.5 5.37963e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0911 | 7.0911 | 7.0911 | 0.0 | 91.43 Neigh | 0.038036 | 0.038036 | 0.038036 | 0.0 | 0.49 Comm | 0.15002 | 0.15002 | 0.15002 | 0.0 | 1.93 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.017879 | 0.017879 | 0.017879 | 0.0 | 0.23 Other | | 0.4587 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 1351546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351546 -3.2212449 -3.2212449 9.7138148 -0.30324195 -0.0019103676 29.446597 -3.2212449 0 1351600 -3.2215763 -3.2215763 0.76601153 -0.36325036 0.17815129 2.4831337 -3.2215763 0 1351700 -3.2215821 -3.2215821 -0.016609303 -0.30462247 0.2120469 0.042747662 -3.2215821 0 1351800 -3.2215827 -3.2215827 0.10994601 -0.00031667237 0.14962728 0.18052741 -3.2215827 0 1351900 -3.2215827 -3.2215827 2.659999e-05 0.00077130713 -0.00047668444 -0.00021482272 -3.2215827 0 1352000 -3.2215827 -3.2215827 -0.0080692363 -0.0064917758 -0.0058840603 -0.011831873 -3.2215827 0 1352100 -3.2215827 -3.2215827 -0.00041884082 0.00020828984 0.00072203928 -0.0021868516 -3.2215827 0 1352200 -3.2215827 -3.2215827 0.00014619865 0.00025454543 0.00035872104 -0.00017467053 -3.2215827 0 1352253 -3.2215827 -3.2215827 2.8558379e-07 1.0024638e-06 -1.0161181e-06 8.7040565e-07 -3.2215827 0 Loop time of 7.72208 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 = -3.22124485856 -3.2215827234 -3.2215827234 Force two-norm initial, final = 0.043927 5.93303e-08 Force max component initial, final = 0.0424579 1.12627e-08 Final line search alpha, max atom move = 0.5 5.63136e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9545 | 6.9545 | 6.9545 | 0.0 | 90.06 Neigh | 0.035681 | 0.035681 | 0.035681 | 0.0 | 0.46 Comm | 0.084444 | 0.084444 | 0.084444 | 0.0 | 1.09 Output | 0.016527 | 0.016527 | 0.016527 | 0.0 | 0.21 Modify | 0.0016196 | 0.0016196 | 0.0016196 | 0.0 | 0.02 Other | | 0.6294 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352253 -3.218774 -3.218774 9.1200733 -0.86093541 0.2833663 27.937789 -3.218774 0 1352300 -3.2190677 -3.2190677 0.64850193 0.1446119 -0.50352475 2.3044186 -3.2190677 0 1352400 -3.2190775 -3.2190775 0.01260458 0.10820968 0.03371351 -0.10410945 -3.2190775 0 1352500 -3.2190776 -3.2190776 0.0027517502 0.040456948 -0.009942207 -0.02225949 -3.2190776 0 1352600 -3.2190776 -3.2190776 0.0072826634 0.03130672 0.0019217617 -0.011380491 -3.2190776 0 1352700 -3.2190776 -3.2190776 4.5186336e-05 -0.00035077864 0.0006867151 -0.00020037745 -3.2190776 0 1352800 -3.2190776 -3.2190776 -0.0002760672 2.4020155e-05 -0.00032036191 -0.00053185985 -3.2190776 0 1352900 -3.2190776 -3.2190776 -4.5486467e-05 -3.6707924e-05 -5.2660576e-05 -4.70909e-05 -3.2190776 0 1352968 -3.2190776 -3.2190776 -6.7665653e-07 -2.394237e-06 8.0517826e-07 -4.4091089e-07 -3.2190776 0 Loop time of 7.80588 on 1 procs for 715 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 = -3.21877398772 -3.21907760639 -3.21907760639 Force two-norm initial, final = 0.0416749 4.37244e-09 Force max component initial, final = 0.0403059 3.45649e-09 Final line search alpha, max atom move = 0.5 1.72825e-09 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1151 | 7.1151 | 7.1151 | 0.0 | 91.15 Neigh | 0.021005 | 0.021005 | 0.021005 | 0.0 | 0.27 Comm | 0.18696 | 0.18696 | 0.18696 | 0.0 | 2.40 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.017941 | 0.017941 | 0.017941 | 0.0 | 0.23 Other | | 0.4646 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1352968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352968 -3.2166282 -3.2166282 8.1786708 -1.1293123 0.41411638 25.251208 -3.2166282 0 1353000 -3.2168648 -3.2168648 0.4000498 0.18536065 0.8494277 0.16536105 -3.2168648 0 1353100 -3.2168763 -3.2168763 -0.04375158 -0.022948951 0.044625551 -0.15293134 -3.2168763 0 1353200 -3.2168774 -3.2168774 0.073034337 0.046800344 0.077316875 0.094985791 -3.2168774 0 1353300 -3.2168776 -3.2168776 -0.020243916 0.050264634 -0.087085677 -0.023910705 -3.2168776 0 1353400 -3.2168777 -3.2168777 0.0024665183 0.0041476826 0.0057662738 -0.0025144014 -3.2168777 0 1353500 -3.2168777 -3.2168777 -9.5023246e-06 -1.9769157e-05 2.6885111e-05 -3.5622928e-05 -3.2168777 0 1353600 -3.2168777 -3.2168777 -3.781831e-07 -4.0429345e-07 -2.7012793e-07 -4.6012791e-07 -3.2168777 0 1353643 -3.2168777 -3.2168777 -1.7464595e-07 -2.3441538e-07 -2.5633299e-07 -3.3189486e-08 -3.2168777 0 Loop time of 7.37703 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21662820672 -3.21687768664 -3.21687768664 Force two-norm initial, final = 0.0376736 5.38307e-10 Force max component initial, final = 0.036451 3.70202e-10 Final line search alpha, max atom move = 1 3.70202e-10 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5119 | 6.5119 | 6.5119 | 0.0 | 88.27 Neigh | 0.020948 | 0.020948 | 0.020948 | 0.0 | 0.28 Comm | 0.2499 | 0.2499 | 0.2499 | 0.0 | 3.39 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.02 Other | | 0.5925 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 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 : 1353643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353643 -3.2148175 -3.2148175 7.0613981 -1.2151968 0.44418174 21.955209 -3.2148175 0 1353700 -3.2150014 -3.2150014 -0.17937259 -0.20882275 -0.86187881 0.5325838 -3.2150014 0 1353800 -3.2150083 -3.2150083 0.088161798 0.14187689 0.021277064 0.10133144 -3.2150083 0 1353900 -3.2150084 -3.2150084 -0.071582254 -0.03540098 -0.11763406 -0.06171172 -3.2150084 0 1354000 -3.2150084 -3.2150084 -0.0013348987 -0.0022289372 -0.0022036417 0.00042788283 -3.2150084 0 1354100 -3.2150084 -3.2150084 -7.6682975e-05 -0.00012974116 -0.00013435412 3.4046348e-05 -3.2150084 0 1354187 -3.2150084 -3.2150084 3.1819194e-06 2.423593e-05 2.1798449e-05 -3.6488621e-05 -3.2150084 0 Loop time of 5.96018 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21481752119 -3.21500843764 -3.21500843764 Force two-norm initial, final = 0.0327651 9.07934e-08 Force max component initial, final = 0.0317103 5.27014e-08 Final line search alpha, max atom move = 1 5.27014e-08 Iterations, force evaluations = 544 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3248 | 5.3248 | 5.3248 | 0.0 | 89.34 Neigh | 0.0038631 | 0.0038631 | 0.0038631 | 0.0 | 0.06 Comm | 0.14192 | 0.14192 | 0.14192 | 0.0 | 2.38 Output | 0.01646 | 0.01646 | 0.01646 | 0.0 | 0.28 Modify | 0.017549 | 0.017549 | 0.017549 | 0.0 | 0.29 Other | | 0.4556 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 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 : 1354187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354187 -3.2133296 -3.2133296 5.9086512 -1.1491222 0.42245078 18.452625 -3.2133296 0 1354200 -3.2134446 -3.2134446 2.6788787 2.2548112 1.6338132 4.1480116 -3.2134446 0 1354300 -3.2134651 -3.2134651 0.31563101 0.3397417 0.27920121 0.32795013 -3.2134651 0 1354400 -3.2134658 -3.2134658 0.16369125 0.36996683 0.28371654 -0.16260963 -3.2134658 0 1354500 -3.2134662 -3.2134662 -0.047929077 0.054764378 0.057347776 -0.25589938 -3.2134662 0 1354600 -3.2134665 -3.2134665 -0.018914237 -0.011288583 -0.02362741 -0.021826718 -3.2134665 0 1354700 -3.2134666 -3.2134666 -0.00039908755 0.0015649926 -0.0025302255 -0.00023202974 -3.2134666 0 1354800 -3.2134666 -3.2134666 0.0002013545 0.00038486888 -5.3070017e-05 0.00027226463 -3.2134666 0 1354898 -3.2134666 -3.2134666 -2.6745823e-07 -1.4515478e-06 1.2726429e-06 -6.2346975e-07 -3.2134666 0 Loop time of 7.84698 on 1 procs for 711 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 = -3.21332964702 -3.21346656019 -3.21346656019 Force two-norm initial, final = 0.0275432 4.4815e-09 Force max component initial, final = 0.0266645 2.09849e-09 Final line search alpha, max atom move = 0.5 1.04925e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0885 | 7.0885 | 7.0885 | 0.0 | 90.33 Neigh | 0.020992 | 0.020992 | 0.020992 | 0.0 | 0.27 Comm | 0.16711 | 0.16711 | 0.16711 | 0.0 | 2.13 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 0.02 Other | | 0.5683 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354898 -3.2121442 -3.2121442 4.7612811 -0.99955437 0.3582736 14.925124 -3.2121442 0 1354900 -3.2121494 -3.2121494 0.40716017 1.6730987 1.5277112 -1.9793295 -3.2121494 0 1355000 -3.2122352 -3.2122352 0.062363548 0.14305301 0.35681055 -0.31277292 -3.2122352 0 1355100 -3.2122354 -3.2122354 -0.0099882744 -0.045943716 0.02243151 -0.0064526172 -3.2122354 0 1355200 -3.2122354 -3.2122354 -0.0073699811 -0.00014213612 -0.018918043 -0.0030497636 -3.2122354 0 1355300 -3.2122354 -3.2122354 0.0040200719 0.0053365816 0.0033256176 0.0033980165 -3.2122354 0 1355368 -3.2122354 -3.2122354 -0.00018174061 -4.4466918e-05 -0.00024885433 -0.00025190059 -3.2122354 0 Loop time of 5.21525 on 1 procs for 470 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 = -3.21214422195 -3.21223541412 -3.21223541412 Force two-norm initial, final = 0.0222815 5.41377e-07 Force max component initial, final = 0.0215764 3.64164e-07 Final line search alpha, max atom move = 1 3.64164e-07 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6522 | 4.6522 | 4.6522 | 0.0 | 89.20 Neigh | 0.021072 | 0.021072 | 0.021072 | 0.0 | 0.40 Comm | 0.10633 | 0.10633 | 0.10633 | 0.0 | 2.04 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.017498 | 0.017498 | 0.017498 | 0.0 | 0.34 Other | | 0.418 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355368 -3.2112395 -3.2112395 3.659041 -0.80610542 0.2853755 11.497853 -3.2112395 0 1355400 -3.2112905 -3.2112905 -1.1354955 -1.078119 -1.1905368 -1.1378308 -3.2112905 0 1355500 -3.2112945 -3.2112945 -0.040716444 -0.016281407 0.071983366 -0.17785129 -3.2112945 0 1355600 -3.2112946 -3.2112946 0.015165157 0.020095563 0.018431934 0.0069679728 -3.2112946 0 1355700 -3.2112946 -3.2112946 0.0037483251 -0.0093042092 0.0074781558 0.013071029 -3.2112946 0 1355800 -3.2112946 -3.2112946 3.7191733e-05 -0.00010980254 -2.0402068e-06 0.00022341794 -3.2112946 0 1355900 -3.2112946 -3.2112946 1.1436469e-05 1.4284189e-05 0.00029145981 -0.00027143459 -3.2112946 0 1355902 -3.2112946 -3.2112946 1.7306289e-05 -4.5866975e-05 -4.8259541e-06 0.0001026118 -3.2112946 0 Loop time of 5.83853 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 = -3.21123950575 -3.21129463748 -3.21129463748 Force two-norm initial, final = 0.0171669 1.66726e-07 Force max component initial, final = 0.0166278 1.48395e-07 Final line search alpha, max atom move = 1 1.48395e-07 Iterations, force evaluations = 534 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2876 | 5.2876 | 5.2876 | 0.0 | 90.56 Neigh | 0.035653 | 0.035653 | 0.035653 | 0.0 | 0.61 Comm | 0.092294 | 0.092294 | 0.092294 | 0.0 | 1.58 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.02 Other | | 0.4215 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355902 -3.2105966 -3.2105966 2.6045656 -0.59736777 0.207705 8.2033596 -3.2105966 0 1356000 -3.2106245 -3.2106245 0.069364922 0.010692421 0.29014913 -0.092746787 -3.2106245 0 1356100 -3.2106252 -3.2106252 -0.0015617044 0.017955248 -0.060305313 0.037664952 -3.2106252 0 1356200 -3.2106252 -3.2106252 -0.0045432685 -0.0098069445 0.01356598 -0.017388842 -3.2106252 0 1356300 -3.2106252 -3.2106252 0.0038816274 0.0011525026 0.019670225 -0.0091778454 -3.2106252 0 1356400 -3.2106252 -3.2106252 -0.00032467408 -0.00073298698 -0.00015735128 -8.3683982e-05 -3.2106252 0 1356500 -3.2106252 -3.2106252 2.0200978e-05 1.8596939e-05 2.5912667e-05 1.6093328e-05 -3.2106252 0 1356600 -3.2106252 -3.2106252 -8.8971879e-06 -7.9829726e-06 -1.0726185e-05 -7.982406e-06 -3.2106252 0 1356609 -3.2106252 -3.2106252 -2.7002923e-08 -5.4449202e-08 1.4964862e-08 -4.152443e-08 -3.2106252 0 Loop time of 7.68011 on 1 procs for 707 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 = -3.21059657773 -3.21062518929 -3.21062518929 Force two-norm initial, final = 0.0122498 1.82683e-09 Force max component initial, final = 0.0118667 4.0211e-10 Final line search alpha, max atom move = 0.5 2.01055e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9165 | 6.9165 | 6.9165 | 0.0 | 90.06 Neigh | 0.003093 | 0.003093 | 0.003093 | 0.0 | 0.04 Comm | 0.15379 | 0.15379 | 0.15379 | 0.0 | 2.00 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0015926 | 0.0015926 | 0.0015926 | 0.0 | 0.02 Other | | 0.6048 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356609 -3.2102008 -3.2102008 1.6129352 -0.36690674 0.13243096 5.0732813 -3.2102008 0 1356700 -3.2102118 -3.2102118 0.083476244 0.11081402 0.040667603 0.098947104 -3.2102118 0 1356800 -3.210212 -3.210212 0.011587078 0.018264209 -0.00050525261 0.017002278 -3.210212 0 1356900 -3.210212 -3.210212 0.014688703 0.024731858 -0.0099633487 0.029297599 -3.210212 0 1357000 -3.210212 -3.210212 0.0012771661 0.00072114288 0.0029417183 0.00016863714 -3.210212 0 1357100 -3.210212 -3.210212 0.00011483749 -0.00024394338 0.00058580889 2.646939e-06 -3.210212 0 1357200 -3.210212 -3.210212 1.7497542e-06 -2.3456074e-05 2.2302092e-05 6.4032449e-06 -3.210212 0 Loop time of 6.37056 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21020084682 -3.2102119648 -3.2102119648 Force two-norm initial, final = 0.00757408 5.08952e-08 Force max component initial, final = 0.00734038 3.39425e-08 Final line search alpha, max atom move = 1 3.39425e-08 Iterations, force evaluations = 591 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7142 | 5.7142 | 5.7142 | 0.0 | 89.70 Neigh | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.02 Comm | 0.20865 | 0.20865 | 0.20865 | 0.0 | 3.28 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.02 Other | | 0.4447 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357200 -3.2100431 -3.2100431 0.64675343 -0.1459767 0.050370522 2.0358665 -3.2100431 0 1357300 -3.2100449 -3.2100449 0.0079960544 0.013942842 0.0024193866 0.0076259345 -3.2100449 0 1357400 -3.2100449 -3.2100449 -0.00021332825 -0.00025911712 -9.5119087e-05 -0.00028574854 -3.2100449 0 1357481 -3.2100449 -3.2100449 7.5935269e-07 3.4645483e-06 -3.6137217e-07 -8.2511806e-07 -3.2100449 0 Loop time of 3.01592 on 1 procs for 281 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 = -3.21004307489 -3.21004489628 -3.21004489628 Force two-norm initial, final = 0.00303914 7.37592e-09 Force max component initial, final = 0.00294602 5.01368e-09 Final line search alpha, max atom move = 0.5 2.50684e-09 Iterations, force evaluations = 281 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7568 | 2.7568 | 2.7568 | 0.0 | 91.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04645 | 0.04645 | 0.04645 | 0.0 | 1.54 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.02 Other | | 0.2119 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357481 -3.2101195 -3.2101195 -0.28048283 0.076077054 -0.021314973 -0.89621057 -3.2101195 0 1357500 -3.2101198 -3.2101198 -0.10887499 -0.15652779 -0.091063442 -0.079033739 -3.2101198 0 1357600 -3.2101198 -3.2101198 -0.04336443 -0.078267657 -0.049792394 -0.0020332381 -3.2101198 0 1357700 -3.2101199 -3.2101199 -0.0049485752 -0.008331551 -0.0094272993 0.0029131247 -3.2101199 0 1357800 -3.2101199 -3.2101199 -0.00045486177 -0.00045103663 -0.0018517807 0.00093823199 -3.2101199 0 1357900 -3.2101199 -3.2101199 -0.00036001832 -0.0017883648 0.0035984034 -0.0028900936 -3.2101199 0 1358000 -3.2101199 -3.2101199 0.00034941838 -9.9788702e-06 0.00042039819 0.00063783584 -3.2101199 0 1358100 -3.2101199 -3.2101199 -0.00013370884 -0.00017003552 -8.8114659e-05 -0.00014297634 -3.2101199 0 1358187 -3.2101199 -3.2101199 -1.2146959e-07 2.9893763e-07 -3.353845e-07 -3.2796191e-07 -3.2101199 0 Loop time of 7.60437 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21011949543 -3.21011985678 -3.21011985678 Force two-norm initial, final = 0.00133946 5.35848e-08 Force max component initial, final = 0.00129694 1.45725e-08 Final line search alpha, max atom move = 0.5 7.28625e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0403 | 7.0403 | 7.0403 | 0.0 | 92.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1655 | 0.1655 | 0.1655 | 0.0 | 2.18 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 0.02 Other | | 0.3968 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358187 -3.2104323 -3.2104323 -1.206481 0.26583664 -0.1012016 -3.7840781 -3.2104323 0 1358200 -3.2104377 -3.2104377 -0.021115606 -0.42358025 0.16008757 0.20014585 -3.2104377 0 1358300 -3.2104387 -3.2104387 0.090186331 0.058824189 0.10525898 0.10647582 -3.2104387 0 1358400 -3.2104387 -3.2104387 -0.0029024627 0.012314124 -0.010920774 -0.010100738 -3.2104387 0 1358500 -3.2104388 -3.2104388 -0.0019664251 -0.00086380718 -0.0035773781 -0.0014580901 -3.2104388 0 1358583 -3.2104388 -3.2104388 -2.4663843e-06 -0.00011467027 8.5694668e-05 2.1576453e-05 -3.2104388 0 Loop time of 4.25103 on 1 procs for 396 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 = -3.21043225502 -3.2104387505 -3.2104387505 Force two-norm initial, final = 0.00564784 3.08615e-07 Force max component initial, final = 0.00547595 1.65922e-07 Final line search alpha, max atom move = 0.5 8.29612e-08 Iterations, force evaluations = 396 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8797 | 3.8797 | 3.8797 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084641 | 0.084641 | 0.084641 | 0.0 | 1.99 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.02 Other | | 0.2856 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358583 -3.2109892 -3.2109892 -2.1115008 0.45973091 -0.18559252 -6.6086408 -3.2109892 0 1358600 -3.2110055 -3.2110055 -0.15757526 -0.022802973 0.42716403 -0.87708683 -3.2110055 0 1358700 -3.211009 -3.211009 0.3065298 0.18768129 0.35447707 0.37743105 -3.211009 0 1358800 -3.2110094 -3.2110094 -0.04102355 -0.03194319 -0.06505509 -0.02607237 -3.2110094 0 1358900 -3.2110094 -3.2110094 0.0084039047 0.013664702 0.016405624 -0.004858612 -3.2110094 0 1359000 -3.2110094 -3.2110094 -0.0092459275 -0.0068069553 -0.0073238947 -0.013606932 -3.2110094 0 1359100 -3.2110094 -3.2110094 0.0032448233 0.0021492968 0.0021816906 0.0054034826 -3.2110094 0 1359200 -3.2110094 -3.2110094 -8.5076711e-05 1.8765446e-05 4.9950965e-05 -0.00032394654 -3.2110094 0 1359293 -3.2110094 -3.2110094 5.7293657e-06 -1.415555e-05 -3.1836119e-06 3.4527259e-05 -3.2110094 0 Loop time of 7.69152 on 1 procs for 710 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 = -3.21098921948 -3.21100939571 -3.21100939571 Force two-norm initial, final = 0.00986464 5.72281e-08 Force max component initial, final = 0.00956241 4.99589e-08 Final line search alpha, max atom move = 0.5 2.49795e-08 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0131 | 7.0131 | 7.0131 | 0.0 | 91.18 Neigh | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.02 Comm | 0.18256 | 0.18256 | 0.18256 | 0.0 | 2.37 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0015526 | 0.0015526 | 0.0015526 | 0.0 | 0.02 Other | | 0.4925 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359293 -3.2118035 -3.2118035 -3.0181727 0.61455593 -0.24610028 -9.4229737 -3.2118035 0 1359300 -3.2118304 -3.2118304 1.2118735 1.7388618 0.83593003 1.0608287 -3.2118304 0 1359400 -3.2118449 -3.2118449 -0.12794639 0.045287589 0.10454348 -0.53367023 -3.2118449 0 1359500 -3.2118451 -3.2118451 -0.017191225 0.0025191972 -0.00039822024 -0.053694652 -3.2118451 0 1359600 -3.2118451 -3.2118451 -0.01164445 -0.0035853118 -0.0034558648 -0.027892175 -3.2118451 0 1359700 -3.2118451 -3.2118451 0.00042564472 0.00052344038 0.00032945238 0.00042404138 -3.2118451 0 1359800 -3.2118451 -3.2118451 2.7027987e-05 2.5968029e-05 4.8081251e-05 7.0346816e-06 -3.2118451 0 1359900 -3.2118451 -3.2118451 3.4422154e-06 7.4172651e-06 7.0967851e-06 -4.1874038e-06 -3.2118451 0 1359999 -3.2118451 -3.2118451 -2.2390075e-09 -4.5139378e-09 -6.0579967e-10 -1.5972851e-09 -3.2118451 0 Loop time of 7.83425 on 1 procs for 706 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21180345088 -3.2118450949 -3.2118450949 Force two-norm initial, final = 0.0140613 1.24161e-10 Force max component initial, final = 0.0136322 2.84717e-11 Final line search alpha, max atom move = 0.5 1.42359e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0185 | 7.0185 | 7.0185 | 0.0 | 89.59 Neigh | 0.001575 | 0.001575 | 0.001575 | 0.0 | 0.02 Comm | 0.15396 | 0.15396 | 0.15396 | 0.0 | 1.97 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.034025 | 0.034025 | 0.034025 | 0.0 | 0.43 Other | | 0.6259 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359999 -3.2128925 -3.2128925 -3.9128203 0.76411776 -0.30186863 -12.20071 -3.2128925 0 1360000 -3.2128954 -3.2128954 1.7955917 2.8304366 2.4210755 0.13526296 -3.2128954 0 1360100 -3.2129631 -3.2129631 0.25407597 0.27412781 -0.05423666 0.54233675 -3.2129631 0 1360200 -3.2129635 -3.2129635 -0.0037694254 0.038426018 -0.03821822 -0.011516074 -3.2129635 0 1360300 -3.2129635 -3.2129635 0.012638082 0.0012168611 0.057946043 -0.021248659 -3.2129635 0 1360400 -3.2129635 -3.2129635 -0.0018547798 -0.0015735358 -0.00032161284 -0.0036691906 -3.2129635 0 1360500 -3.2129635 -3.2129635 -0.0025982382 -0.0027219482 -0.003209018 -0.0018637484 -3.2129635 0 1360600 -3.2129635 -3.2129635 -2.6064614e-05 -2.6370076e-05 -4.831265e-05 -3.5111161e-06 -3.2129635 0 1360700 -3.2129635 -3.2129635 -3.8795053e-08 -6.2248885e-07 -3.9425616e-07 9.0035985e-07 -3.2129635 0 1360706 -3.2129635 -3.2129635 -4.3738586e-09 -1.1355434e-08 4.1057554e-09 -5.8718969e-09 -3.2129635 0 Loop time of 7.84465 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 = -3.21289253231 -3.21296349825 -3.21296349825 Force two-norm initial, final = 0.0182056 3.02381e-10 Force max component initial, final = 0.0176462 5.93367e-11 Final line search alpha, max atom move = 0.5 2.96683e-11 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1832 | 7.1832 | 7.1832 | 0.0 | 91.57 Neigh | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.02 Comm | 0.30332 | 0.30332 | 0.30332 | 0.0 | 3.87 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0016842 | 0.0016842 | 0.0016842 | 0.0 | 0.02 Other | | 0.3546 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360706 -3.2142766 -3.2142766 -4.8174883 0.86959436 -0.3561722 -14.965887 -3.2142766 0 1360800 -3.2143848 -3.2143848 0.0042426306 -0.0042033587 0.016936999 -5.748513e-06 -3.2143848 0 1360900 -3.2143849 -3.2143849 0.0067573318 0.0083204337 0.0099480039 0.0020035579 -3.2143849 0 1361000 -3.2143849 -3.2143849 -8.6262149e-06 4.7816337e-06 5.6893108e-05 -8.7553386e-05 -3.2143849 0 1361072 -3.2143849 -3.2143849 -3.8994376e-06 -1.1995957e-05 1.7738924e-05 -1.7441279e-05 -3.2143849 0 Loop time of 4.04328 on 1 procs for 366 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 = -3.21427660233 -3.21438488319 -3.21438488319 Force two-norm initial, final = 0.0223281 4.118e-08 Force max component initial, final = 0.0216385 2.56387e-08 Final line search alpha, max atom move = 1 2.56387e-08 Iterations, force evaluations = 366 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7387 | 3.7387 | 3.7387 | 0.0 | 92.47 Neigh | 0.001565 | 0.001565 | 0.001565 | 0.0 | 0.04 Comm | 0.067295 | 0.067295 | 0.067295 | 0.0 | 1.66 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.017102 | 0.017102 | 0.017102 | 0.0 | 0.42 Other | | 0.2185 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361072 -3.215975 -3.215975 -5.7191531 0.9083176 -0.39916298 -17.666614 -3.215975 0 1361100 -3.2161125 -3.2161125 0.12114881 3.9317596 -2.6965702 -0.87174292 -3.2161125 0 1361200 -3.2161277 -3.2161277 -0.053110953 -0.047189725 -0.10155298 -0.010590148 -3.2161277 0 1361300 -3.2161278 -3.2161278 -0.03675961 -0.026613878 0.011514534 -0.095179486 -3.2161278 0 1361400 -3.2161278 -3.2161278 0.005974507 0.010321365 0.00043877543 0.0071633806 -3.2161278 0 1361500 -3.2161278 -3.2161278 -0.0017480766 -0.0027751034 -0.0010891441 -0.0013799823 -3.2161278 0 1361600 -3.2161278 -3.2161278 -0.00010183409 -0.00013906455 -2.1724164e-05 -0.00014471355 -3.2161278 0 1361700 -3.2161278 -3.2161278 -4.7959346e-05 -2.8811464e-06 8.0236168e-06 -0.00014902051 -3.2161278 0 1361778 -3.2161278 -3.2161278 -1.0248528e-09 1.9111991e-07 -6.4394245e-08 -1.2980022e-07 -3.2161278 0 Loop time of 7.87324 on 1 procs for 706 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 = -3.21597497243 -3.21612779524 -3.21612779524 Force two-norm initial, final = 0.0263515 5.31752e-09 Force max component initial, final = 0.0255331 1.15738e-09 Final line search alpha, max atom move = 0.5 5.78692e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.165 | 7.165 | 7.165 | 0.0 | 91.00 Neigh | 0.020918 | 0.020918 | 0.020918 | 0.0 | 0.27 Comm | 0.21706 | 0.21706 | 0.21706 | 0.0 | 2.76 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.02 Other | | 0.4683 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 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 : 1361778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361778 -3.2179999 -3.2179999 -6.5742088 0.86176359 -0.39638794 -20.188002 -3.2179999 0 1361800 -3.2181628 -3.2181628 -1.2430521 -2.4568224 -0.4936141 -0.77871991 -3.2181628 0 1361900 -3.2181917 -3.2181917 0.32397347 0.65487523 0.46003776 -0.1429926 -3.2181917 0 1362000 -3.2181994 -3.2181994 0.39607605 0.22053126 0.82759723 0.14009967 -3.2181994 0 1362100 -3.2182016 -3.2182016 0.11485941 0.24507023 0.1881334 -0.088625385 -3.2182016 0 1362200 -3.2182019 -3.2182019 -0.002297356 -0.021728928 -0.018017995 0.032854855 -3.2182019 0 1362291 -3.2182019 -3.2182019 -0.00035826932 -0.00044564555 -0.00040273906 -0.00022642335 -3.2182019 0 Loop time of 5.74693 on 1 procs for 513 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 = -3.21799992336 -3.21820189777 -3.21820189777 Force two-norm initial, final = 0.0301058 9.47146e-07 Force max component initial, final = 0.0291635 6.434e-07 Final line search alpha, max atom move = 1 6.434e-07 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0795 | 5.0795 | 5.0795 | 0.0 | 88.39 Neigh | 0.037184 | 0.037184 | 0.037184 | 0.0 | 0.65 Comm | 0.18145 | 0.18145 | 0.18145 | 0.0 | 3.16 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.054045 | 0.054045 | 0.054045 | 0.0 | 0.94 Other | | 0.3946 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 1362291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362291 -3.2203446 -3.2203446 -7.3254841 0.68994319 -0.32870972 -22.337686 -3.2203446 0 1362300 -3.2205194 -3.2205194 0.52343687 2.8208723 2.2962751 -3.5468368 -3.2205194 0 1362400 -3.2205943 -3.2205943 -0.33177533 -0.29769654 -0.34856288 -0.34906659 -3.2205943 0 1362500 -3.2205947 -3.2205947 -0.10851107 -0.065727848 -0.077002797 -0.18280257 -3.2205947 0 1362600 -3.2205948 -3.2205948 -0.067222949 -0.017837974 0.0057224539 -0.18955333 -3.2205948 0 1362700 -3.2205948 -3.2205948 -0.0099810665 0.026577727 -0.029513656 -0.027007271 -3.2205948 0 1362800 -3.2205948 -3.2205948 0.024899996 0.0064287991 0.045048144 0.023223045 -3.2205948 0 1362900 -3.2205948 -3.2205948 -0.00037134553 -0.00011732439 -0.00061725462 -0.00037945758 -3.2205948 0 1363000 -3.2205948 -3.2205948 1.6219703e-05 2.8979171e-05 1.3602258e-05 6.0776796e-06 -3.2205948 0 1363006 -3.2205948 -3.2205948 -9.1896664e-08 -2.2554592e-05 1.9988194e-05 2.2907075e-06 -3.2205948 0 Loop time of 7.89805 on 1 procs for 715 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 = -3.22034461318 -3.22059480626 -3.22059480626 Force two-norm initial, final = 0.0333063 6.06897e-08 Force max component initial, final = 0.032252 3.25439e-08 Final line search alpha, max atom move = 0.5 1.6272e-08 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0598 | 7.0598 | 7.0598 | 0.0 | 89.39 Neigh | 0.021677 | 0.021677 | 0.021677 | 0.0 | 0.27 Comm | 0.21876 | 0.21876 | 0.21876 | 0.0 | 2.77 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.0016139 | 0.0016139 | 0.0016139 | 0.0 | 0.02 Other | | 0.5959 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 1363006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363006 -3.2229642 -3.2229642 -7.881394 0.34346165 -0.15533094 -23.832313 -3.2229642 0 1363100 -3.2232475 -3.2232475 -1.0082915 -0.73024352 -0.14282739 -2.1518035 -3.2232475 0 1363200 -3.2232511 -3.2232511 -0.0015313037 -7.0805256e-05 -0.091687006 0.0871639 -3.2232511 0 1363300 -3.2232514 -3.2232514 -0.038330257 0.056190062 0.00054968005 -0.17173051 -3.2232514 0 1363400 -3.2232515 -3.2232515 -0.011982368 -0.0021087068 -0.002672962 -0.031165434 -3.2232515 0 1363500 -3.2232515 -3.2232515 0.0087722388 0.0079992768 0.011797706 0.0065197339 -3.2232515 0 1363600 -3.2232515 -3.2232515 -0.00027353086 -0.00042460925 -0.00073714836 0.00034116501 -3.2232515 0 1363700 -3.2232515 -3.2232515 -0.00036285458 1.1224527e-05 9.7572305e-05 -0.0011973606 -3.2232515 0 1363712 -3.2232515 -3.2232515 -5.0148527e-07 2.5049495e-06 -5.4827288e-06 1.4733234e-06 -3.2232515 0 Loop time of 7.78875 on 1 procs for 706 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 = -3.22296418471 -3.22325147526 -3.22325147526 Force two-norm initial, final = 0.0355334 1.69183e-07 Force max component initial, final = 0.0343905 3.4781e-08 Final line search alpha, max atom move = 0.5 1.73905e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0873 | 7.0873 | 7.0873 | 0.0 | 90.99 Neigh | 0.053316 | 0.053316 | 0.053316 | 0.0 | 0.68 Comm | 0.17025 | 0.17025 | 0.17025 | 0.0 | 2.19 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.001564 | 0.001564 | 0.001564 | 0.0 | 0.02 Other | | 0.4761 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363712 -3.2257488 -3.2257488 -8.1007396 -0.23611215 0.17325258 -24.239359 -3.2257488 0 1363800 -3.2260326 -3.2260326 -0.68741205 0.3032579 -1.3911526 -0.97434143 -3.2260326 0 1363900 -3.2260448 -3.2260448 -0.22699126 -0.43084724 -0.060201985 -0.18992456 -3.2260448 0 1364000 -3.2260461 -3.2260461 -0.080711675 -0.21774253 -0.14943282 0.12504033 -3.2260461 0 1364100 -3.2260465 -3.2260465 0.009635319 0.0023841347 0.015844962 0.010676861 -3.2260465 0 1364200 -3.2260465 -3.2260465 -0.013644569 0.0032573403 -0.042037674 -0.0021533732 -3.2260465 0 1364300 -3.2260465 -3.2260465 0.00089397498 0.00086281291 0.0017795897 3.9522287e-05 -3.2260465 0 1364400 -3.2260465 -3.2260465 -3.0758851e-05 -4.7052504e-05 -3.4903363e-05 -1.0320686e-05 -3.2260465 0 1364418 -3.2260465 -3.2260465 -5.2795515e-09 -1.2883262e-07 6.1700997e-07 -5.0401601e-07 -3.2260465 0 Loop time of 7.8979 on 1 procs for 706 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 = -3.22574877921 -3.2260465066 -3.2260465066 Force two-norm initial, final = 0.036153 1.57693e-08 Force max component initial, final = 0.0349575 3.99191e-09 Final line search alpha, max atom move = 0.5 1.99595e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2351 | 7.2351 | 7.2351 | 0.0 | 91.61 Neigh | 0.0045929 | 0.0045929 | 0.0045929 | 0.0 | 0.06 Comm | 0.18305 | 0.18305 | 0.18305 | 0.0 | 2.32 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.02 Other | | 0.4732 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364418 -3.2284939 -3.2284939 -7.7455359 -1.0709284 0.7430887 -22.908768 -3.2284939 0 1364500 -3.2287524 -3.2287524 -0.38980081 -1.2800448 0.37594732 -0.26530493 -3.2287524 0 1364600 -3.228759 -3.228759 -0.034493672 -0.028971134 -0.11509265 0.040582764 -3.228759 0 1364700 -3.2287592 -3.2287592 -0.020559662 0.017408226 -0.018879117 -0.060208095 -3.2287592 0 1364800 -3.2287592 -3.2287592 0.0027427379 -0.0057395724 0.0034711987 0.010496588 -3.2287592 0 1364900 -3.2287592 -3.2287592 -0.0010272334 -0.00018095914 -0.0013855815 -0.0015151597 -3.2287592 0 1365000 -3.2287592 -3.2287592 4.1364439e-05 7.5739156e-05 -0.00012476661 0.00017312077 -3.2287592 0 1365100 -3.2287592 -3.2287592 -2.5950735e-07 -1.6237334e-06 1.3249028e-06 -4.7969145e-07 -3.2287592 0 1365124 -3.2287592 -3.2287592 -4.528446e-10 7.7390857e-09 -2.7378734e-09 -6.3597461e-09 -3.2287592 0 Loop time of 7.91119 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 = -3.22849394901 -3.22875922503 -3.22875922503 Force two-norm initial, final = 0.0342357 9.55156e-11 Force max component initial, final = 0.0330198 1.81822e-11 Final line search alpha, max atom move = 0.5 9.09112e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1162 | 7.1162 | 7.1162 | 0.0 | 89.95 Neigh | 0.037273 | 0.037273 | 0.037273 | 0.0 | 0.47 Comm | 0.16851 | 0.16851 | 0.16851 | 0.0 | 2.13 Output | 0.01654 | 0.01654 | 0.01654 | 0.0 | 0.21 Modify | 0.0016813 | 0.0016813 | 0.0016813 | 0.0 | 0.02 Other | | 0.571 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365124 -3.2308923 -3.2308923 -6.6292252 -2.1484546 1.5724685 -19.31169 -3.2308923 0 1365200 -3.2310739 -3.2310739 0.68527877 0.68554945 1.8778365 -0.50754967 -3.2310739 0 1365300 -3.2310784 -3.2310784 0.0099606253 -0.20466429 -0.06268852 0.29723469 -3.2310784 0 1365400 -3.2310786 -3.2310786 -0.0080996943 -0.0037542306 0.012306552 -0.032851404 -3.2310786 0 1365500 -3.2310786 -3.2310786 0.0019047218 0.023373854 -0.039453885 0.021794195 -3.2310786 0 1365600 -3.2310786 -3.2310786 0.00051807463 0.00053421868 0.0010821392 -6.213396e-05 -3.2310786 0 1365700 -3.2310786 -3.2310786 -1.6405617e-05 -6.6750133e-06 -4.0605506e-05 -1.9363327e-06 -3.2310786 0 1365800 -3.2310786 -3.2310786 4.7678688e-07 2.1593668e-05 -1.8210518e-05 -1.9527894e-06 -3.2310786 0 1365840 -3.2310786 -3.2310786 2.4422302e-09 7.2863754e-08 1.4518135e-07 -2.1071841e-07 -3.2310786 0 Loop time of 8.02331 on 1 procs for 716 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 = -3.23089233585 -3.23107860776 -3.23107860776 Force two-norm initial, final = 0.0290864 1.34282e-09 Force max component initial, final = 0.0278209 3.03596e-10 Final line search alpha, max atom move = 0.5 1.51798e-10 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1331 | 7.1331 | 7.1331 | 0.0 | 88.90 Neigh | 0.040207 | 0.040207 | 0.040207 | 0.0 | 0.50 Comm | 0.23044 | 0.23044 | 0.23044 | 0.0 | 2.87 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 0.02 Other | | 0.6174 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24997 ave 24997 max 24997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24997 Ave neighs/atom = 215.491 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 : 1365840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365840 -3.2325862 -3.2325862 -4.6445005 -3.3193597 2.6393267 -13.253469 -3.2325862 0 1365900 -3.2326655 -3.2326655 -0.858657 -0.78550113 -1.9863021 0.19583219 -3.2326655 0 1366000 -3.2326712 -3.2326712 0.33805145 0.15803806 0.3646973 0.49141898 -3.2326712 0 1366100 -3.232672 -3.232672 0.03615274 -0.036349135 0.21840538 -0.073598026 -3.232672 0 1366200 -3.2326722 -3.2326722 0.014382619 0.020289332 -0.0083549749 0.031213501 -3.2326722 0 1366300 -3.2326722 -3.2326722 0.025103295 0.023762267 0.014292199 0.037255418 -3.2326722 0 1366400 -3.2326723 -3.2326723 -0.00087007578 -0.00097350455 0.00021132272 -0.0018480455 -3.2326723 0 1366500 -3.2326723 -3.2326723 3.233338e-05 3.3038403e-05 5.2580346e-06 5.8703704e-05 -3.2326723 0 1366547 -3.2326723 -3.2326723 5.5473292e-08 1.2012932e-08 8.8152305e-08 6.6254639e-08 -3.2326723 0 Loop time of 7.89777 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 = -3.23258615894 -3.23267225104 -3.23267225104 Force two-norm initial, final = 0.0207188 5.01893e-09 Force max component initial, final = 0.0190856 8.10483e-10 Final line search alpha, max atom move = 0.5 4.05241e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1888 | 7.1888 | 7.1888 | 0.0 | 91.02 Neigh | 0.0030351 | 0.0030351 | 0.0030351 | 0.0 | 0.04 Comm | 0.23303 | 0.23303 | 0.23303 | 0.0 | 2.95 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.034265 | 0.034265 | 0.034265 | 0.0 | 0.43 Other | | 0.4384 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366547 -3.2333047 -3.2333047 -1.9982306 -4.3423876 3.763376 -5.4156803 -3.2333047 0 1366600 -3.233319 -3.233319 -0.33857815 -0.65476373 -0.32675938 -0.034211351 -3.233319 0 1366700 -3.2333193 -3.2333193 0.014078903 0.0144138 0.024293781 0.0035291267 -3.2333193 0 1366800 -3.2333193 -3.2333193 0.014970041 0.011657045 0.019307914 0.013945164 -3.2333193 0 1366900 -3.2333193 -3.2333193 -7.5463724e-05 -0.0058575862 0.0028044961 0.002826699 -3.2333193 0 1367000 -3.2333193 -3.2333193 -3.920652e-05 -0.00021711105 0.00018033279 -8.0841305e-05 -3.2333193 0 1367100 -3.2333193 -3.2333193 -8.6396775e-07 -3.0290902e-06 -1.9942475e-06 2.4314344e-06 -3.2333193 0 1367200 -3.2333193 -3.2333193 6.0280724e-07 1.2041851e-06 3.5352444e-07 2.5071221e-07 -3.2333193 0 1367218 -3.2333193 -3.2333193 -4.5731643e-08 1.6976656e-07 -1.3528351e-07 -1.7167798e-07 -3.2333193 0 Loop time of 7.45996 on 1 procs for 671 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 = -3.23330471662 -3.23331934316 -3.23331934316 Force two-norm initial, final = 0.0115733 4.05723e-10 Force max component initial, final = 0.00779675 2.47165e-10 Final line search alpha, max atom move = 1 2.47165e-10 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7844 | 6.7844 | 6.7844 | 0.0 | 90.94 Neigh | 0.019368 | 0.019368 | 0.019368 | 0.0 | 0.26 Comm | 0.16583 | 0.16583 | 0.16583 | 0.0 | 2.22 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0015697 | 0.0015697 | 0.0015697 | 0.0 | 0.02 Other | | 0.4885 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367218 -3.2330183 -3.2330183 0.79337615 -4.9715915 4.6674922 2.6842277 -3.2330183 0 1367300 -3.2330227 -3.2330227 -0.039276328 0.081056608 -0.13790441 -0.060981188 -3.2330227 0 1367400 -3.2330229 -3.2330229 0.06941799 0.10646829 0.088173123 0.013612554 -3.2330229 0 1367500 -3.2330229 -3.2330229 -0.010048825 -0.0046940078 -0.0047083014 -0.020744167 -3.2330229 0 1367600 -3.2330229 -3.2330229 -0.0025665637 4.7224803e-05 -0.0013826782 -0.0063642377 -3.2330229 0 1367700 -3.2330229 -3.2330229 -0.0074593584 -0.0065276231 -0.0081945828 -0.0076558694 -3.2330229 0 1367800 -3.2330229 -3.2330229 -0.0012253498 -0.0019073193 -0.0021826912 0.00041396102 -3.2330229 0 1367900 -3.2330229 -3.2330229 -7.5668032e-05 -0.00038868562 -0.00052348393 0.00068516545 -3.2330229 0 1368000 -3.2330229 -3.2330229 -4.6970331e-05 -0.00019508082 2.6246857e-05 2.7922967e-05 -3.2330229 0 1368055 -3.2330229 -3.2330229 8.7832235e-05 0.00032577152 -7.7992837e-05 1.5718026e-05 -3.2330229 0 Loop time of 9.2013 on 1 procs for 837 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23301832119 -3.23302287395 -3.23302287395 Force two-norm initial, final = 0.0106033 4.96262e-07 Force max component initial, final = 0.00715665 4.69063e-07 Final line search alpha, max atom move = 1 4.69063e-07 Iterations, force evaluations = 837 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.303 | 8.303 | 8.303 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15924 | 0.15924 | 0.15924 | 0.0 | 1.73 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.018166 | 0.018166 | 0.018166 | 0.0 | 0.20 Other | | 0.7206 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368055 -3.2319594 -3.2319594 3.08543 -5.1056324 5.1162923 9.2456302 -3.2319594 0 1368100 -3.2319961 -3.2319961 -0.16283598 0.073883254 -0.71396577 0.15157457 -3.2319961 0 1368200 -3.2319984 -3.2319984 0.11604965 0.24705731 -0.016887392 0.11797905 -3.2319984 0 1368300 -3.2319985 -3.2319985 0.0043050317 0.0084023507 -0.0060521453 0.01056489 -3.2319985 0 1368400 -3.2319985 -3.2319985 0.0012589806 0.00019873941 -0.0030858645 0.0066640669 -3.2319985 0 1368500 -3.2319985 -3.2319985 0.0010071707 0.0023623305 0.0020994533 -0.0014402715 -3.2319985 0 1368600 -3.2319985 -3.2319985 -0.0024935463 -0.0032835936 -0.0030198575 -0.0011771879 -3.2319985 0 1368700 -3.2319985 -3.2319985 0.00048712335 0.00016979353 0.0001770156 0.0011145609 -3.2319985 0 1368800 -3.2319985 -3.2319985 -0.00014577307 -7.1112829e-05 -0.00013130849 -0.00023489789 -3.2319985 0 1368900 -3.2319985 -3.2319985 -0.00021777571 -0.00020101001 -0.00023642151 -0.0002158956 -3.2319985 0 1369000 -3.2319985 -3.2319985 -4.0579536e-05 -4.6424258e-05 -0.00010232812 2.7013768e-05 -3.2319985 0 1369100 -3.2319985 -3.2319985 -2.445449e-07 -1.2589018e-06 -1.2141139e-06 1.739381e-06 -3.2319985 0 1369110 -3.2319985 -3.2319985 -2.0750306e-07 1.1924587e-07 8.6615579e-08 -8.2837063e-07 -3.2319985 0 Loop time of 11.6955 on 1 procs for 1055 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 = -3.23195942367 -3.23199850878 -3.23199850878 Force two-norm initial, final = 0.0172956 1.5671e-09 Force max component initial, final = 0.0133097 1.19243e-09 Final line search alpha, max atom move = 0.5 5.96214e-10 Iterations, force evaluations = 1055 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.626 | 10.626 | 10.626 | 0.0 | 90.86 Neigh | 0.001518 | 0.001518 | 0.001518 | 0.0 | 0.01 Comm | 0.282 | 0.282 | 0.282 | 0.0 | 2.41 Output | 0.016734 | 0.016734 | 0.016734 | 0.0 | 0.14 Modify | 0.018581 | 0.018581 | 0.018581 | 0.0 | 0.16 Other | | 0.7506 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369110 -3.2332809 -3.2332809 -3.923182 -0.69669441 0.089234442 -11.162086 -3.2332809 0 1369200 -3.2333411 -3.2333411 0.048706178 -0.29843323 -0.20033692 0.64488869 -3.2333411 0 1369300 -3.2333413 -3.2333413 0.0089903234 0.018907326 0.0046307155 0.0034329285 -3.2333413 0 1369400 -3.2333413 -3.2333413 0.012946674 0.002868124 0.020620144 0.015351756 -3.2333413 0 1369500 -3.2333413 -3.2333413 -7.8625275e-05 -0.0002561704 0.00050088838 -0.00048059381 -3.2333413 0 1369600 -3.2333413 -3.2333413 1.6803628e-05 -0.00027016873 5.2410247e-05 0.00026816937 -3.2333413 0 1369684 -3.2333413 -3.2333413 -2.496461e-07 -2.628444e-07 -1.6239648e-07 -3.2369741e-07 -3.2333413 0 Loop time of 6.33633 on 1 procs for 574 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 = -3.23328090901 -3.23334131013 -3.23334131013 Force two-norm initial, final = 0.0167077 7.54972e-10 Force max component initial, final = 0.0160712 4.66089e-10 Final line search alpha, max atom move = 1 4.66089e-10 Iterations, force evaluations = 574 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.716 | 5.716 | 5.716 | 0.0 | 90.21 Neigh | 0.0015309 | 0.0015309 | 0.0015309 | 0.0 | 0.02 Comm | 0.15565 | 0.15565 | 0.15565 | 0.0 | 2.46 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.02 Other | | 0.4616 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369684 -3.2319963 -3.2319963 3.9786738 -5.342623 5.6924057 11.586239 -3.2319963 0 1369700 -3.2320492 -3.2320492 0.0075382419 -0.15559278 1.8115277 -1.6333202 -3.2320492 0 1369800 -3.2320557 -3.2320557 0.21114448 0.18011008 0.18903035 0.264293 -3.2320557 0 1369900 -3.2320562 -3.2320562 0.070098544 0.080954571 0.07898998 0.05035108 -3.2320562 0 1370000 -3.2320563 -3.2320563 0.037403771 0.071686798 0.066635047 -0.026110531 -3.2320563 0 1370100 -3.2320564 -3.2320564 -0.00070747352 -0.00091843677 0.0049193965 -0.0061233803 -3.2320564 0 1370200 -3.2320564 -3.2320564 0.0027572573 0.00016804274 -0.0001700481 0.0082737773 -3.2320564 0 1370300 -3.2320564 -3.2320564 -1.7660706e-05 -1.9027433e-05 -1.4054053e-05 -1.9900632e-05 -3.2320564 0 1370391 -3.2320564 -3.2320564 -1.3046397e-08 -5.2744839e-08 -1.8061669e-09 1.5411814e-08 -3.2320564 0 Loop time of 7.82444 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 = -3.2319963116 -3.23205636393 -3.23205636393 Force two-norm initial, final = 0.0206427 4.45027e-09 Force max component initial, final = 0.0166782 9.66366e-10 Final line search alpha, max atom move = 0.5 4.83183e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0231 | 7.0231 | 7.0231 | 0.0 | 89.76 Neigh | 0.020819 | 0.020819 | 0.020819 | 0.0 | 0.27 Comm | 0.19871 | 0.19871 | 0.19871 | 0.0 | 2.54 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.02 Other | | 0.58 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 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 : 1370391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370391 -3.2304805 -3.2304805 4.7663186 -4.6820611 5.2478168 13.7332 -3.2304805 0 1370400 -3.2305387 -3.2305387 0.68775278 2.9315968 2.7676741 -3.6360126 -3.2305387 0 1370500 -3.2305615 -3.2305615 -0.1883875 -0.30995105 -0.085142555 -0.1700689 -3.2305615 0 1370600 -3.2305621 -3.2305621 -0.11057758 -0.1146376 -0.034221665 -0.18287348 -3.2305621 0 1370700 -3.2305624 -3.2305624 0.0032931989 0.06142289 0.0043640048 -0.055907298 -3.2305624 0 1370800 -3.2305625 -3.2305625 -0.10669343 -0.078802022 -0.092876368 -0.14840189 -3.2305625 0 1370900 -3.2305626 -3.2305626 -0.00063279186 -7.5910137e-05 2.3855769e-05 -0.0018463212 -3.2305626 0 1371000 -3.2305626 -3.2305626 -4.7734156e-05 6.929814e-05 0.0002845722 -0.00049707281 -3.2305626 0 1371095 -3.2305626 -3.2305626 1.8398668e-06 -3.4110764e-05 4.6781579e-05 -7.1512155e-06 -3.2305626 0 Loop time of 7.85144 on 1 procs for 704 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 = -3.23048047674 -3.23056255088 -3.23056255088 Force two-norm initial, final = 0.0228814 1.06203e-07 Force max component initial, final = 0.0197728 6.73649e-08 Final line search alpha, max atom move = 0.5 3.36825e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0276 | 7.0276 | 7.0276 | 0.0 | 89.51 Neigh | 0.03718 | 0.03718 | 0.03718 | 0.0 | 0.47 Comm | 0.18592 | 0.18592 | 0.18592 | 0.0 | 2.37 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.01789 | 0.01789 | 0.01789 | 0.0 | 0.23 Other | | 0.5826 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 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 : 1371095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371095 -3.2290117 -3.2290117 4.7924645 -3.8715584 4.5178636 13.731088 -3.2290117 0 1371100 -3.2290652 -3.2290652 -5.5246738 -7.1903503 1.0673374 -10.451008 -3.2290652 0 1371200 -3.2290916 -3.2290916 -0.098946641 -0.65615586 -0.010199084 0.36951502 -3.2290916 0 1371300 -3.2290927 -3.2290927 0.044410368 0.046751027 0.016924227 0.069555852 -3.2290927 0 1371400 -3.2290927 -3.2290927 0.019158985 0.055964501 0.01590545 -0.014392997 -3.2290927 0 1371500 -3.2290927 -3.2290927 0.044623584 0.042488986 0.065808884 0.025572883 -3.2290927 0 1371600 -3.2290927 -3.2290927 -0.0086356434 -0.0099551721 -0.0064375895 -0.0095141687 -3.2290927 0 1371700 -3.2290927 -3.2290927 0.00066830328 0.00024763689 0.00067287444 0.0010843985 -3.2290927 0 1371800 -3.2290927 -3.2290927 2.4264733e-05 -0.00047859797 0.00049811607 5.3276099e-05 -3.2290927 0 1371809 -3.2290927 -3.2290927 -1.3741374e-07 4.5817045e-06 -1.7422751e-06 -3.2516707e-06 -3.2290927 0 Loop time of 8.02581 on 1 procs for 714 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 = -3.22901173161 -3.22909272642 -3.22909272642 Force two-norm initial, final = 0.0222269 1.37477e-07 Force max component initial, final = 0.0197748 3.15279e-08 Final line search alpha, max atom move = 0.5 1.5764e-08 Iterations, force evaluations = 714 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2951 | 7.2951 | 7.2951 | 0.0 | 90.90 Neigh | 0.021019 | 0.021019 | 0.021019 | 0.0 | 0.26 Comm | 0.16794 | 0.16794 | 0.16794 | 0.0 | 2.09 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.017903 | 0.017903 | 0.017903 | 0.0 | 0.22 Other | | 0.5236 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 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 : 1371809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371809 -3.2277339 -3.2277339 4.2823887 -3.0251052 3.6453288 12.226943 -3.2277339 0 1371900 -3.2277979 -3.2277979 -0.020976689 -0.065762825 -0.064801449 0.067634209 -3.2277979 0 1372000 -3.227798 -3.227798 -0.027855444 -0.044995888 -0.03576107 -0.0028093729 -3.227798 0 1372100 -3.227798 -3.227798 -0.0029287938 -0.001714386 -0.0043140223 -0.0027579731 -3.227798 0 1372166 -3.227798 -3.227798 -1.3520191e-06 -2.4081914e-05 2.3854501e-05 -3.8286443e-06 -3.227798 0 Loop time of 3.99968 on 1 procs for 357 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 = -3.22773386901 -3.22779801192 -3.22779801192 Force two-norm initial, final = 0.0194905 8.67504e-08 Force max component initial, final = 0.0176132 3.47018e-08 Final line search alpha, max atom move = 0.5 1.73509e-08 Iterations, force evaluations = 357 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.637 | 3.637 | 3.637 | 0.0 | 90.93 Neigh | 0.0038211 | 0.0038211 | 0.0038211 | 0.0 | 0.10 Comm | 0.10444 | 0.10444 | 0.10444 | 0.0 | 2.61 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.02 Other | | 0.2535 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372166 -3.226724 -3.226724 3.4441583 -2.2122634 2.7361067 9.8086316 -3.226724 0 1372200 -3.2267626 -3.2267626 -0.36187301 -0.084736623 0.32147211 -1.3223545 -3.2267626 0 1372300 -3.2267652 -3.2267652 0.040539925 0.12671204 -0.1444069 0.13931464 -3.2267652 0 1372400 -3.2267655 -3.2267655 0.046763286 0.070627214 0.017131692 0.052530951 -3.2267655 0 1372500 -3.2267655 -3.2267655 0.0068608312 0.035357248 -0.011064663 -0.0037100919 -3.2267655 0 1372600 -3.2267655 -3.2267655 0.0039462557 0.014060929 0.0021903355 -0.0044124975 -3.2267655 0 1372700 -3.2267655 -3.2267655 0.00086051876 0.00010435468 0.0035217534 -0.0010445518 -3.2267655 0 1372800 -3.2267655 -3.2267655 0.00019264998 -4.2156771e-05 0.00053548677 8.4619928e-05 -3.2267655 0 1372900 -3.2267655 -3.2267655 2.1024147e-05 2.3773588e-05 3.2177798e-06 3.6081072e-05 -3.2267655 0 1372910 -3.2267655 -3.2267655 -8.3939978e-06 -1.4138392e-05 -8.1139248e-06 -2.9296763e-06 -3.2267655 0 Loop time of 8.22883 on 1 procs for 744 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 = -3.22672397791 -3.2267654943 -3.2267654943 Force two-norm initial, final = 0.0154954 3.01118e-08 Force max component initial, final = 0.014133 2.03767e-08 Final line search alpha, max atom move = 0.5 1.01884e-08 Iterations, force evaluations = 744 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4923 | 7.4923 | 7.4923 | 0.0 | 91.05 Neigh | 0.003083 | 0.003083 | 0.003083 | 0.0 | 0.04 Comm | 0.19682 | 0.19682 | 0.19682 | 0.0 | 2.39 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0016375 | 0.0016375 | 0.0016375 | 0.0 | 0.02 Other | | 0.5347 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24962 ave 24962 max 24962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24962 Ave neighs/atom = 215.19 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 : 1372910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372910 -3.2260196 -3.2260196 2.4236358 -1.460225 1.841787 6.8893453 -3.2260196 0 1373000 -3.2260402 -3.2260402 -0.050495315 -0.07049782 0.024000536 -0.10498866 -3.2260402 0 1373100 -3.2260403 -3.2260403 0.0066146938 0.0091305552 0.036988273 -0.026274747 -3.2260403 0 1373200 -3.2260403 -3.2260403 0.0096477815 0.014389891 0.0077405141 0.0068129398 -3.2260403 0 1373300 -3.2260403 -3.2260403 -0.00045743937 -0.00079845174 -0.00029317551 -0.00028069086 -3.2260403 0 1373400 -3.2260403 -3.2260403 -0.00015765904 -8.0156746e-05 -0.00022350184 -0.00016931853 -3.2260403 0 1373500 -3.2260403 -3.2260403 -8.9876407e-05 -1.7546714e-05 -0.00012037163 -0.00013171088 -3.2260403 0 1373600 -3.2260403 -3.2260403 -1.0228447e-05 -7.407044e-06 -2.1437482e-05 -1.8408148e-06 -3.2260403 0 1373621 -3.2260403 -3.2260403 -1.7142067e-08 -2.2639796e-07 -6.5876268e-08 2.4084803e-07 -3.2260403 0 Loop time of 7.87249 on 1 procs for 711 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 = -3.22601960004 -3.22604032333 -3.22604032333 Force two-norm initial, final = 0.0108271 1.86506e-09 Force max component initial, final = 0.00992863 3.48295e-10 Final line search alpha, max atom move = 0.5 1.74148e-10 Iterations, force evaluations = 711 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.225 | 7.225 | 7.225 | 0.0 | 91.77 Neigh | 0.0031016 | 0.0031016 | 0.0031016 | 0.0 | 0.04 Comm | 0.11731 | 0.11731 | 0.11731 | 0.0 | 1.49 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0015287 | 0.0015287 | 0.0015287 | 0.0 | 0.02 Other | | 0.5253 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373621 -3.2256376 -3.2256376 1.3251871 -0.76209681 0.98109834 3.7565596 -3.2256376 0 1373700 -3.2256436 -3.2256436 -0.018687754 0.038786702 -0.16251993 0.067669965 -3.2256436 0 1373800 -3.2256438 -3.2256438 0.0014428458 0.01603797 -0.036920961 0.025211528 -3.2256438 0 1373900 -3.2256438 -3.2256438 0.0027242491 0.0072849716 -0.0094353159 0.010323092 -3.2256438 0 1373996 -3.2256438 -3.2256438 -2.5480701e-05 0.00026342181 0.00028765354 -0.00062751745 -3.2256438 0 Loop time of 4.16697 on 1 procs for 375 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 = -3.22563758114 -3.2256438335 -3.2256438335 Force two-norm initial, final = 0.0058862 1.1279e-06 Force max component initial, final = 0.00541457 9.04475e-07 Final line search alpha, max atom move = 1 9.04475e-07 Iterations, force evaluations = 375 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7456 | 3.7456 | 3.7456 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055241 | 0.055241 | 0.055241 | 0.0 | 1.33 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.02 Other | | 0.3651 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 1373996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373996 -3.2255837 -3.2255837 0.20247492 -0.10727789 0.15415953 0.56054313 -3.2255837 0 1374000 -3.2255838 -3.2255838 -0.2701206 -0.20543938 -0.30134676 -0.30357566 -3.2255838 0 1374100 -3.2255839 -3.2255839 0.0034771314 0.031631442 0.011541923 -0.032741971 -3.2255839 0 1374200 -3.2255839 -3.2255839 -0.011953949 -0.0059722602 -0.017989451 -0.011900137 -3.2255839 0 1374300 -3.2255839 -3.2255839 0.00047717982 0.0021167421 -0.001146435 0.00046123241 -3.2255839 0 1374361 -3.2255839 -3.2255839 -0.0011874294 -0.00076112401 -0.0014173489 -0.0013838152 -3.2255839 0 Loop time of 4.04106 on 1 procs for 365 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 = -3.22558372617 -3.22558387262 -3.22558387262 Force two-norm initial, final = 0.000880955 3.0849e-06 Force max component initial, final = 0.000808012 2.0431e-06 Final line search alpha, max atom move = 1 2.0431e-06 Iterations, force evaluations = 365 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6024 | 3.6024 | 3.6024 | 0.0 | 89.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068134 | 0.068134 | 0.068134 | 0.0 | 1.69 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.02 Other | | 0.3696 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374361 -3.2258586 -3.2258586 -0.89464057 0.52205238 -0.64702137 -2.5589527 -3.2258586 0 1374400 -3.2258614 -3.2258614 -0.089341854 -0.081624349 -0.048415079 -0.13798614 -3.2258614 0 1374500 -3.2258615 -3.2258615 -0.015654374 0.021183972 -0.024559864 -0.04358723 -3.2258615 0 1374600 -3.2258615 -3.2258615 -0.00040687903 0.0051236683 -0.0036028574 -0.002741448 -3.2258615 0 1374700 -3.2258615 -3.2258615 -2.2588171e-05 0.00056972444 -0.00042074962 -0.00021673933 -3.2258615 0 1374793 -3.2258615 -3.2258615 -1.0736967e-05 5.4835717e-06 6.3350834e-06 -4.4029556e-05 -3.2258615 0 Loop time of 4.7814 on 1 procs for 432 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 = -3.22585856977 -3.22586154261 -3.22586154261 Force two-norm initial, final = 0.00400172 8.36742e-08 Force max component initial, final = 0.00368873 6.34689e-08 Final line search alpha, max atom move = 0.5 3.17344e-08 Iterations, force evaluations = 432 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3178 | 4.3178 | 4.3178 | 0.0 | 90.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12024 | 0.12024 | 0.12024 | 0.0 | 2.51 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.018062 | 0.018062 | 0.018062 | 0.0 | 0.38 Other | | 0.3251 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374793 -3.2264575 -3.2264575 -1.9523389 1.1400243 -1.4354974 -5.5615436 -3.2264575 0 1374800 -3.2264673 -3.2264673 0.15769138 0.095371779 -0.060059504 0.43776187 -3.2264673 0 1374900 -3.2264717 -3.2264717 0.0368766 0.033764738 0.025372906 0.051492155 -3.2264717 0 1375000 -3.2264718 -3.2264718 0.0020416101 -0.0028316773 0.0037771719 0.0051793356 -3.2264718 0 1375100 -3.2264718 -3.2264718 0.0001779953 0.0022050923 -0.002912928 0.0012418215 -3.2264718 0 1375200 -3.2264718 -3.2264718 -6.4595338e-05 -4.485625e-05 -4.1881995e-05 -0.00010704777 -3.2264718 0 1375300 -3.2264718 -3.2264718 -7.0598239e-06 -1.0282914e-05 -1.0456562e-05 -4.3999653e-07 -3.2264718 0 1375377 -3.2264718 -3.2264718 2.3917767e-07 7.9352594e-07 8.2424681e-07 -9.0023973e-07 -3.2264718 0 Loop time of 6.50852 on 1 procs for 584 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 = -3.22645754981 -3.22647177765 -3.22647177765 Force two-norm initial, final = 0.00870835 2.2156e-09 Force max component initial, final = 0.00801651 1.29764e-09 Final line search alpha, max atom move = 1 1.29764e-09 Iterations, force evaluations = 584 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.864 | 5.864 | 5.864 | 0.0 | 90.10 Neigh | 0.018619 | 0.018619 | 0.018619 | 0.0 | 0.29 Comm | 0.082976 | 0.082976 | 0.082976 | 0.0 | 1.27 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.02 Other | | 0.5415 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375377 -3.2273671 -3.2273671 -2.9141139 1.789262 -2.2212151 -8.3103886 -3.2273671 0 1375400 -3.2273947 -3.2273947 -0.74486785 -1.1305002 0.45935752 -1.5634609 -3.2273947 0 1375500 -3.2273988 -3.2273988 -0.056961838 0.32666054 -0.11719664 -0.38034941 -3.2273988 0 1375600 -3.2273992 -3.2273992 -0.0087312031 -0.020808766 0.025664386 -0.031049229 -3.2273992 0 1375700 -3.2273993 -3.2273993 -0.012907324 0.010311236 -0.016592072 -0.032441136 -3.2273993 0 1375800 -3.2273993 -3.2273993 0.024261209 0.041120386 0.00037007756 0.031293164 -3.2273993 0 1375900 -3.2273993 -3.2273993 0.0047150547 0.0024053502 0.011462897 0.00027691696 -3.2273993 0 1376000 -3.2273993 -3.2273993 0.0011067266 0.0031477937 -0.0019526001 0.0021249863 -3.2273993 0 1376100 -3.2273993 -3.2273993 0.00012889383 -0.00043857233 0.00022904877 0.00059620504 -3.2273993 0 1376113 -3.2273993 -3.2273993 1.1200306e-06 9.1348447e-06 -1.6225076e-05 1.0450323e-05 -3.2273993 0 Loop time of 8.2456 on 1 procs for 736 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 = -3.2273670676 -3.22739926392 -3.22739926392 Force two-norm initial, final = 0.0130633 1.62069e-07 Force max component initial, final = 0.0119773 2.88531e-08 Final line search alpha, max atom move = 0.5 1.44265e-08 Iterations, force evaluations = 736 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3563 | 7.3563 | 7.3563 | 0.0 | 89.21 Neigh | 0.018151 | 0.018151 | 0.018151 | 0.0 | 0.22 Comm | 0.21645 | 0.21645 | 0.21645 | 0.0 | 2.63 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0016503 | 0.0016503 | 0.0016503 | 0.0 | 0.02 Other | | 0.6527 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376113 -3.2285562 -3.2285562 -3.7243437 2.4538887 -3.0029046 -10.624015 -3.2285562 0 1376200 -3.2286078 -3.2286078 -0.25801291 -0.30722187 -0.13859561 -0.32822125 -3.2286078 0 1376300 -3.2286094 -3.2286094 0.14740954 0.17184989 0.12936985 0.14100889 -3.2286094 0 1376400 -3.2286096 -3.2286096 -0.096017027 -0.077545501 -0.11124408 -0.099261505 -3.2286096 0 1376500 -3.2286096 -3.2286096 -0.010419693 -0.013606092 -0.0088722248 -0.0087807626 -3.2286096 0 1376600 -3.2286096 -3.2286096 0.0094507376 0.0087347218 0.0099452273 0.0096722636 -3.2286096 0 1376700 -3.2286096 -3.2286096 -0.0024618579 -0.0027569101 -0.0014293836 -0.0031992802 -3.2286096 0 1376800 -3.2286096 -3.2286096 0.00055928877 0.00014679898 0.00095926363 0.00057180371 -3.2286096 0 1376899 -3.2286096 -3.2286096 4.468773e-06 4.2336079e-06 3.5335613e-06 5.6391499e-06 -3.2286096 0 Loop time of 8.96692 on 1 procs for 786 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 = -3.22855617391 -3.22860958784 -3.22860958784 Force two-norm initial, final = 0.0168106 1.39037e-08 Force max component initial, final = 0.015309 8.12618e-09 Final line search alpha, max atom move = 1 8.12618e-09 Iterations, force evaluations = 786 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0608 | 8.0608 | 8.0608 | 0.0 | 89.89 Neigh | 0.019458 | 0.019458 | 0.019458 | 0.0 | 0.22 Comm | 0.26003 | 0.26003 | 0.26003 | 0.0 | 2.90 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0019648 | 0.0019648 | 0.0019648 | 0.0 | 0.02 Other | | 0.6244 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376899 -3.2299616 -3.2299616 -4.2733936 3.1744423 -3.7618973 -12.232726 -3.2299616 0 1376900 -3.229965 -3.229965 2.136362 4.1146462 1.6634398 0.63100007 -3.229965 0 1377000 -3.2300309 -3.2300309 -0.29670988 -0.48323287 0.064119227 -0.47101599 -3.2300309 0 1377100 -3.2300332 -3.2300332 -0.10064347 -0.11121086 -0.25547817 0.06475861 -3.2300332 0 1377200 -3.2300334 -3.2300334 -0.073587237 -0.064625741 -0.040658275 -0.11547769 -3.2300334 0 1377300 -3.2300335 -3.2300335 -0.021203855 -0.013809932 -0.0029253623 -0.046876272 -3.2300335 0 1377400 -3.2300335 -3.2300335 -0.0020126806 -0.0052246867 0.0017210089 -0.0025343641 -3.2300335 0 1377500 -3.2300335 -3.2300335 -9.2875091e-05 -0.00023286969 -1.6951228e-05 -2.8804352e-05 -3.2300335 0 1377600 -3.2300335 -3.2300335 -5.5350303e-05 -0.00010215087 -6.5740566e-05 1.8405319e-06 -3.2300335 0 1377700 -3.2300335 -3.2300335 -7.531476e-07 4.5676009e-06 1.9679578e-08 -6.8467233e-06 -3.2300335 0 1377800 -3.2300335 -3.2300335 3.3358974e-08 6.3533426e-08 -1.2530632e-08 4.9074128e-08 -3.2300335 0 1377830 -3.2300335 -3.2300335 7.0262988e-10 1.2963101e-09 7.6451567e-10 4.706383e-11 -3.2300335 0 Loop time of 10.4832 on 1 procs for 931 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 = -3.22996160479 -3.2300334616 -3.2300334616 Force two-norm initial, final = 0.0195894 2.53235e-12 Force max component initial, final = 0.0176231 1.86685e-12 Final line search alpha, max atom move = 1 1.86685e-12 Iterations, force evaluations = 931 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4318 | 9.4318 | 9.4318 | 0.0 | 89.97 Neigh | 0.0063028 | 0.0063028 | 0.0063028 | 0.0 | 0.06 Comm | 0.23995 | 0.23995 | 0.23995 | 0.0 | 2.29 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.01848 | 0.01848 | 0.01848 | 0.0 | 0.18 Other | | 0.7862 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 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 : 1377830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377830 -3.2314663 -3.2314663 -4.4413135 3.903201 -4.4647584 -12.762383 -3.2314663 0 1377900 -3.2315417 -3.2315417 -0.68453335 -1.1346643 -1.3887428 0.46980706 -3.2315417 0 1378000 -3.2315452 -3.2315452 -0.068686727 0.14203291 -0.10463962 -0.24345348 -3.2315452 0 1378100 -3.2315454 -3.2315454 -0.019421996 -0.0087506976 0.0097937023 -0.059308993 -3.2315454 0 1378200 -3.2315454 -3.2315454 -0.00073783851 0.0035547455 -0.010989684 0.0052214232 -3.2315454 0 1378300 -3.2315454 -3.2315454 0.0057145525 -0.00065676023 0.024446411 -0.0066459936 -3.2315454 0 1378400 -3.2315454 -3.2315454 -0.00033650302 -0.00019040877 -0.00086754631 4.8446006e-05 -3.2315454 0 1378500 -3.2315454 -3.2315454 1.7623637e-05 1.888468e-05 2.502715e-05 8.959083e-06 -3.2315454 0 1378541 -3.2315454 -3.2315454 3.4662862e-07 -7.2913414e-06 6.5989645e-06 1.7322628e-06 -3.2315454 0 Loop time of 7.99982 on 1 procs for 711 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 = -3.23146625199 -3.23154543715 -3.23154543715 Force two-norm initial, final = 0.0208841 2.11706e-08 Force max component initial, final = 0.0183814 1.04972e-08 Final line search alpha, max atom move = 0.5 5.24861e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2371 | 7.2371 | 7.2371 | 0.0 | 90.47 Neigh | 0.006268 | 0.006268 | 0.006268 | 0.0 | 0.08 Comm | 0.22043 | 0.22043 | 0.22043 | 0.0 | 2.76 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0016563 | 0.0016563 | 0.0016563 | 0.0 | 0.02 Other | | 0.5341 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 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 : 1378541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378541 -3.2328763 -3.2328763 -4.0303994 4.6152783 -5.0296392 -11.676837 -3.2328763 0 1378600 -3.2329379 -3.2329379 0.49827786 -0.037585988 0.66890328 0.86351627 -3.2329379 0 1378700 -3.2329424 -3.2329424 -0.12889037 -0.11809576 -0.456804 0.18822866 -3.2329424 0 1378800 -3.2329431 -3.2329431 -0.064931985 -0.01901901 -0.02207165 -0.15370529 -3.2329431 0 1378900 -3.2329432 -3.2329432 -0.0044734471 -0.01166694 -0.0059293819 0.0041759808 -3.2329432 0 1379000 -3.2329432 -3.2329432 -0.0035776342 -0.002818947 -0.0027341878 -0.0051797677 -3.2329432 0 1379100 -3.2329432 -3.2329432 -0.00044335852 -0.00072797027 -0.00019105199 -0.00041105328 -3.2329432 0 1379200 -3.2329432 -3.2329432 -0.00010438094 -0.00012544945 -0.0002613337 7.3640328e-05 -3.2329432 0 1379247 -3.2329432 -3.2329432 5.7165758e-08 -4.554836e-06 6.186463e-06 -1.4601298e-06 -3.2329432 0 Loop time of 7.93452 on 1 procs for 706 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 = -3.23287629484 -3.23294323191 -3.23294323191 Force two-norm initial, final = 0.020021 7.99292e-08 Force max component initial, final = 0.0168136 1.89137e-08 Final line search alpha, max atom move = 0.5 9.45684e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1222 | 7.1222 | 7.1222 | 0.0 | 89.76 Neigh | 0.022618 | 0.022618 | 0.022618 | 0.0 | 0.29 Comm | 0.21622 | 0.21622 | 0.21622 | 0.0 | 2.73 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.017828 | 0.017828 | 0.017828 | 0.0 | 0.22 Other | | 0.5554 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379247 -3.233909 -3.233909 -2.8367939 5.1983311 -5.3384835 -8.3702293 -3.233909 0 1379300 -3.2339426 -3.2339426 0.054694234 -0.26189458 -0.019039946 0.44501722 -3.2339426 0 1379400 -3.2339442 -3.2339442 0.096550038 0.23281186 -0.056071486 0.11290974 -3.2339442 0 1379500 -3.2339442 -3.2339442 -0.011782999 -0.017860275 -0.010140225 -0.0073484966 -3.2339442 0 1379600 -3.2339442 -3.2339442 0.00082993515 -0.018168665 0.026349021 -0.0056905513 -3.2339442 0 1379700 -3.2339442 -3.2339442 -0.00083788567 -4.9843913e-05 -0.0013361382 -0.001127675 -3.2339442 0 1379738 -3.2339442 -3.2339442 4.6432785e-05 6.0029098e-05 6.4629422e-05 1.4639835e-05 -3.2339442 0 Loop time of 5.54184 on 1 procs for 491 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23390901948 -3.23394419014 -3.23394419014 Force two-norm initial, final = 0.0164774 1.54571e-07 Force max component initial, final = 0.0120496 9.30411e-08 Final line search alpha, max atom move = 0.5 4.65205e-08 Iterations, force evaluations = 491 981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0908 | 5.0908 | 5.0908 | 0.0 | 91.86 Neigh | 0.039667 | 0.039667 | 0.039667 | 0.0 | 0.72 Comm | 0.15673 | 0.15673 | 0.15673 | 0.0 | 2.83 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.02 Other | | 0.2533 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379738 -3.2342297 -3.2342297 -0.75792654 5.4761297 -5.2535381 -2.4963712 -3.2342297 0 1379800 -3.2342343 -3.2342343 0.0047153963 0.038241243 0.011591511 -0.035686565 -3.2342343 0 1379900 -3.2342343 -3.2342343 0.00061678728 0.0052160951 0.0025524957 -0.005918229 -3.2342343 0 1380000 -3.2342343 -3.2342343 0.00096014861 0.0042125264 -0.0018301676 0.00049808711 -3.2342343 0 1380094 -3.2342343 -3.2342343 1.9637577e-07 2.4089428e-07 3.9322041e-07 -4.4987383e-08 -3.2342343 0 Loop time of 4.00383 on 1 procs for 356 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 = -3.2342297359 -3.23423432565 -3.23423432565 Force two-norm initial, final = 0.0115427 1.93591e-08 Force max component initial, final = 0.0078821 4.18013e-09 Final line search alpha, max atom move = 0.5 2.09006e-09 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6409 | 3.6409 | 3.6409 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083274 | 0.083274 | 0.083274 | 0.0 | 2.08 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.02 Other | | 0.2787 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380094 -3.2335659 -3.2335659 2.0837536 5.2973519 -4.6851774 5.6390862 -3.2335659 0 1380100 -3.233577 -3.233577 0.35966053 0.47493887 0.32888435 0.27515837 -3.233577 0 1380200 -3.2335811 -3.2335811 -0.062896206 0.055744357 -0.051644147 -0.19278883 -3.2335811 0 1380300 -3.2335813 -3.2335813 0.010227072 0.013766718 0.047591754 -0.030677255 -3.2335813 0 1380400 -3.2335813 -3.2335813 0.017172797 0.0081404819 0.027694939 0.01568297 -3.2335813 0 1380500 -3.2335813 -3.2335813 -0.0010142104 -0.0048938136 0.010248599 -0.0083974167 -3.2335813 0 1380600 -3.2335813 -3.2335813 0.00015124266 -0.00038263698 0.0010927808 -0.00025641589 -3.2335813 0 1380700 -3.2335813 -3.2335813 7.1475316e-06 -4.5257715e-07 1.8103111e-05 3.7920608e-06 -3.2335813 0 1380800 -3.2335813 -3.2335813 -3.1132397e-10 4.7692828e-08 -1.8716609e-08 -2.991019e-08 -3.2335813 0 Loop time of 7.93632 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 = -3.23356591394 -3.23358132689 -3.23358132689 Force two-norm initial, final = 0.0132149 6.33864e-10 Force max component initial, final = 0.00811633 1.23429e-10 Final line search alpha, max atom move = 0.5 6.17145e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2085 | 7.2085 | 7.2085 | 0.0 | 90.83 Neigh | 0.017783 | 0.017783 | 0.017783 | 0.0 | 0.22 Comm | 0.2203 | 0.2203 | 0.2203 | 0.0 | 2.78 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0016637 | 0.0016637 | 0.0016637 | 0.0 | 0.02 Other | | 0.4878 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380800 -3.2318659 -3.2318659 5.1590689 4.5286749 -3.7127513 14.661283 -3.2318659 0 1380900 -3.2319593 -3.2319593 -0.031479957 -0.079518724 0.060873371 -0.075794517 -3.2319593 0 1381000 -3.2319594 -3.2319594 0.012927478 0.043693234 -0.046715172 0.041804373 -3.2319594 0 1381100 -3.2319594 -3.2319594 0.00036597218 1.851657e-05 0.0022883726 -0.0012089726 -3.2319594 0 1381200 -3.2319594 -3.2319594 5.1318909e-05 0.00011776274 3.855812e-05 -2.3641338e-06 -3.2319594 0 1381255 -3.2319594 -3.2319594 2.9857166e-08 -1.7008968e-07 2.6475479e-07 -5.0936072e-09 -3.2319594 0 Loop time of 5.11028 on 1 procs for 455 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 = -3.23186585582 -3.23195942496 -3.23195942496 Force two-norm initial, final = 0.0234787 7.1948e-10 Force max component initial, final = 0.0211042 3.8125e-10 Final line search alpha, max atom move = 1 3.8125e-10 Iterations, force evaluations = 455 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5961 | 4.5961 | 4.5961 | 0.0 | 89.94 Neigh | 0.024161 | 0.024161 | 0.024161 | 0.0 | 0.47 Comm | 0.08844 | 0.08844 | 0.08844 | 0.0 | 1.73 Output | 0.016421 | 0.016421 | 0.016421 | 0.0 | 0.32 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.02 Other | | 0.3841 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25082 ave 25082 max 25082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25082 Ave neighs/atom = 216.224 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 : 1381255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381255 -3.2293615 -3.2293615 7.8104464 3.3121498 -2.5633749 22.682564 -3.2293615 0 1381300 -3.2295622 -3.2295622 -0.42367948 -0.50942705 0.11587315 -0.87748454 -3.2295622 0 1381400 -3.2295731 -3.2295731 0.33185101 0.20599263 0.79439123 -0.0048308219 -3.2295731 0 1381500 -3.2295744 -3.2295744 0.046239542 0.03089532 0.34291195 -0.23508864 -3.2295744 0 1381600 -3.2295748 -3.2295748 0.027824349 -0.008371972 0.17319777 -0.081352752 -3.2295748 0 1381700 -3.229575 -3.229575 0.020332936 0.027110563 0.021477599 0.012410647 -3.229575 0 1381800 -3.229575 -3.229575 -0.013944617 -0.016757925 -0.022087462 -0.0029884625 -3.229575 0 1381900 -3.229575 -3.229575 0.00060939366 0.0011250162 0.00094820673 -0.00024504194 -3.229575 0 1381944 -3.229575 -3.229575 -0.0005855389 -0.00033132283 -0.00042685534 -0.00099843854 -3.229575 0 Loop time of 7.89628 on 1 procs for 689 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 = -3.22936154441 -3.22957499281 -3.22957499281 Force two-norm initial, final = 0.0344211 1.68852e-06 Force max component initial, final = 0.032659 1.43743e-06 Final line search alpha, max atom move = 1 1.43743e-06 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0974 | 7.0974 | 7.0974 | 0.0 | 89.88 Neigh | 0.022581 | 0.022581 | 0.022581 | 0.0 | 0.29 Comm | 0.24839 | 0.24839 | 0.24839 | 0.0 | 3.15 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.018049 | 0.018049 | 0.018049 | 0.0 | 0.23 Other | | 0.5096 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 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 : 1381944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381944 -3.226446 -3.226446 9.5278582 1.9559361 -1.4987354 28.126374 -3.226446 0 1382000 -3.2267484 -3.2267484 0.84561263 1.0667479 0.59149534 0.8785947 -3.2267484 0 1382100 -3.2267625 -3.2267625 0.0067411213 0.016629603 0.033267375 -0.029673614 -3.2267625 0 1382200 -3.2267626 -3.2267626 -0.0093122917 -0.016214926 -0.022390851 0.010668902 -3.2267626 0 1382300 -3.2267626 -3.2267626 0.0040237672 0.003522137 0.00049205314 0.0080571115 -3.2267626 0 1382400 -3.2267626 -3.2267626 -0.00012404213 -0.00015117531 0.00065675669 -0.00087770778 -3.2267626 0 1382409 -3.2267626 -3.2267626 0.0003912398 0.00018538587 0.00032182648 0.00066650705 -3.2267626 0 Loop time of 5.25276 on 1 procs for 465 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 = -3.22644596864 -3.22676262948 -3.22676262948 Force two-norm initial, final = 0.0421487 1.13791e-06 Force max component initial, final = 0.0405136 9.5995e-07 Final line search alpha, max atom move = 1 9.5995e-07 Iterations, force evaluations = 465 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8171 | 4.8171 | 4.8171 | 0.0 | 91.71 Neigh | 0.0046358 | 0.0046358 | 0.0046358 | 0.0 | 0.09 Comm | 0.089761 | 0.089761 | 0.089761 | 0.0 | 1.71 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.02 Other | | 0.3399 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382409 -3.2234814 -3.2234814 10.185255 0.72670709 -0.68777446 30.516832 -3.2234814 0 1382500 -3.2238391 -3.2238391 0.44505134 0.86378126 0.4877294 -0.016356629 -3.2238391 0 1382600 -3.2238429 -3.2238429 0.13965414 0.24848283 0.10360156 0.066878027 -3.2238429 0 1382700 -3.2238448 -3.2238448 0.14849415 0.24446852 0.13965408 0.061359853 -3.2238448 0 1382800 -3.2238458 -3.2238458 0.15599055 -0.013659662 0.065020315 0.41661099 -3.2238458 0 1382900 -3.2238459 -3.2238459 0.018715006 0.0040031625 0.014113661 0.038028196 -3.2238459 0 1383000 -3.2238459 -3.2238459 0.0021932319 0.0020072746 0.0013069421 0.0032654788 -3.2238459 0 1383100 -3.2238459 -3.2238459 5.9119459e-05 6.7445625e-05 3.9027763e-05 7.0884987e-05 -3.2238459 0 1383115 -3.2238459 -3.2238459 5.4570161e-09 1.8900039e-07 -1.2794776e-07 -4.4681584e-08 -3.2238459 0 Loop time of 7.97655 on 1 procs for 706 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 = -3.22348144297 -3.22384591539 -3.22384591539 Force two-norm initial, final = 0.0455651 3.63749e-09 Force max component initial, final = 0.0439796 7.11584e-10 Final line search alpha, max atom move = 0.5 3.55792e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3645 | 7.3645 | 7.3645 | 0.0 | 92.33 Neigh | 0.020214 | 0.020214 | 0.020214 | 0.0 | 0.25 Comm | 0.11906 | 0.11906 | 0.11906 | 0.0 | 1.49 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0016961 | 0.0016961 | 0.0016961 | 0.0 | 0.02 Other | | 0.4708 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 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 : 1383115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383115 -3.2207026 -3.2207026 9.9990505 -0.18425049 -0.15410892 30.335511 -3.2207026 0 1383200 -3.2210532 -3.2210532 0.9659065 1.4988362 0.9839145 0.41496878 -3.2210532 0 1383300 -3.2210589 -3.2210589 0.14295337 0.062917222 0.3761541 -0.010211214 -3.2210589 0 1383400 -3.2210591 -3.2210591 0.050636962 0.16654998 0.036847393 -0.051486484 -3.2210591 0 1383500 -3.2210591 -3.2210591 -0.0045195067 -0.035804034 0.017054724 0.0051907895 -3.2210591 0 1383600 -3.2210591 -3.2210591 0.010485765 0.016432264 0.009738579 0.0052864516 -3.2210591 0 1383700 -3.2210591 -3.2210591 -0.0041339994 -0.00055160529 -0.0076674593 -0.0041829335 -3.2210591 0 1383800 -3.2210591 -3.2210591 0.00013384761 0.0001113266 8.4382149e-05 0.00020583408 -3.2210591 0 1383821 -3.2210591 -3.2210591 -7.0550382e-07 -1.0819117e-06 1.8202388e-07 -1.2166236e-06 -3.2210591 0 Loop time of 7.87464 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 = -3.22070258237 -3.22105914265 -3.22105914265 Force two-norm initial, final = 0.0452481 1.12705e-07 Force max component initial, final = 0.0437437 2.26655e-08 Final line search alpha, max atom move = 0.5 1.13328e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2187 | 7.2187 | 7.2187 | 0.0 | 91.67 Neigh | 0.020891 | 0.020891 | 0.020891 | 0.0 | 0.27 Comm | 0.17087 | 0.17087 | 0.17087 | 0.0 | 2.17 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.017797 | 0.017797 | 0.017797 | 0.0 | 0.23 Other | | 0.4461 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 1383821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383821 -3.2182256 -3.2182256 9.2602931 -0.76040355 0.15133692 28.389946 -3.2182256 0 1383900 -3.2185373 -3.2185373 -0.052767268 0.083303652 -0.13165561 -0.10994985 -3.2185373 0 1384000 -3.2185381 -3.2185381 0.0027549665 -0.092142605 -0.0042513576 0.10465886 -3.2185381 0 1384100 -3.2185381 -3.2185381 0.010393792 0.026704992 -0.0016187113 0.0060950952 -3.2185381 0 1384200 -3.2185381 -3.2185381 1.4276176e-05 2.0645301e-05 1.0733498e-05 1.1449729e-05 -3.2185381 0 1384300 -3.2185381 -3.2185381 -5.2409992e-06 -8.2811338e-06 9.4793459e-06 -1.692121e-05 -3.2185381 0 1384400 -3.2185381 -3.2185381 -2.6799421e-06 -4.5827463e-06 -5.557134e-07 -2.9013667e-06 -3.2185381 0 1384459 -3.2185381 -3.2185381 4.8189397e-07 -7.8167934e-08 7.6124859e-07 7.6260126e-07 -3.2185381 0 Loop time of 7.07969 on 1 procs for 638 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 = -3.21822564297 -3.21853811422 -3.21853811422 Force two-norm initial, final = 0.0423395 1.57205e-09 Force max component initial, final = 0.0409629 1.10031e-09 Final line search alpha, max atom move = 1 1.10031e-09 Iterations, force evaluations = 638 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5358 | 6.5358 | 6.5358 | 0.0 | 92.32 Neigh | 0.021547 | 0.021547 | 0.021547 | 0.0 | 0.30 Comm | 0.084739 | 0.084739 | 0.084739 | 0.0 | 1.20 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0014286 | 0.0014286 | 0.0014286 | 0.0 | 0.02 Other | | 0.436 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 1384459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384459 -3.216091 -3.216091 8.229044 -1.0444373 0.29896013 25.432609 -3.216091 0 1384500 -3.2163333 -3.2163333 -0.99671346 -0.8423015 -1.2867948 -0.86104409 -3.2163333 0 1384600 -3.2163425 -3.2163425 -0.03302398 0.1475556 -0.11436193 -0.1322656 -3.2163425 0 1384700 -3.2163433 -3.2163433 -0.044460522 -0.09430062 0.11064501 -0.14972596 -3.2163433 0 1384800 -3.2163435 -3.2163435 0.0024722528 -0.071244549 0.068651874 0.010009433 -3.2163435 0 1384900 -3.2163436 -3.2163436 -0.00067753372 0.00072518545 0.00048088498 -0.0032386716 -3.2163436 0 1385000 -3.2163436 -3.2163436 -0.00035452222 -9.39721e-05 4.2048928e-05 -0.0010116435 -3.2163436 0 1385100 -3.2163436 -3.2163436 -3.888357e-06 -4.2347715e-06 -3.9573702e-06 -3.4729293e-06 -3.2163436 0 1385200 -3.2163436 -3.2163436 -1.0638569e-07 -2.317652e-07 2.4968681e-08 -1.1236054e-07 -3.2163436 0 1385300 -3.2163436 -3.2163436 -8.3713762e-08 -2.3054318e-07 -2.0954648e-07 1.8894838e-07 -3.2163436 0 1385400 -3.2163436 -3.2163436 2.0240854e-08 1.6657312e-08 2.084674e-08 2.3218511e-08 -3.2163436 0 1385500 -3.2163436 -3.2163436 2.6289231e-10 -3.1589119e-09 3.8478675e-09 9.9721341e-11 -3.2163436 0 1385526 -3.2163436 -3.2163436 6.2415262e-11 1.2074897e-10 3.9310859e-11 2.7185961e-11 -3.2163436 0 Loop time of 11.9589 on 1 procs for 1067 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 = -3.21609100774 -3.21634362264 -3.21634362264 Force two-norm initial, final = 0.0379333 1.45698e-12 Force max component initial, final = 0.0367176 2.79948e-13 Final line search alpha, max atom move = 0.5 1.39974e-13 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.696 | 10.696 | 10.696 | 0.0 | 89.44 Neigh | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.18 Comm | 0.34718 | 0.34718 | 0.34718 | 0.0 | 2.90 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.0025043 | 0.0025043 | 0.0025043 | 0.0 | 0.02 Other | | 0.8915 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 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 : 1385526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385526 -3.2142985 -3.2142985 7.0622219 -1.1441494 0.34691362 21.983901 -3.2142985 0 1385600 -3.2144889 -3.2144889 -0.079834071 -0.010804677 -0.28333497 0.054637438 -3.2144889 0 1385700 -3.2144898 -3.2144898 0.063497702 0.041068991 0.064713177 0.084710939 -3.2144898 0 1385800 -3.2144898 -3.2144898 -0.010729441 -0.027330002 -0.014136224 0.0092779037 -3.2144898 0 1385900 -3.2144898 -3.2144898 -0.00039733246 -9.8867556e-05 -0.00078998664 -0.00030314319 -3.2144898 0 1386000 -3.2144898 -3.2144898 0.00010528651 0.00017769481 -3.6453859e-05 0.00017461859 -3.2144898 0 1386100 -3.2144898 -3.2144898 -1.3382253e-05 0.00016604374 -0.00011878449 -8.7406002e-05 -3.2144898 0 1386198 -3.2144898 -3.2144898 1.9927887e-05 2.6920973e-05 1.7170042e-05 1.5692645e-05 -3.2144898 0 Loop time of 7.56135 on 1 procs for 672 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 = -3.21429851431 -3.21448980072 -3.21448980072 Force two-norm initial, final = 0.0327976 5.17339e-08 Force max component initial, final = 0.0317561 3.89089e-08 Final line search alpha, max atom move = 1 3.89089e-08 Iterations, force evaluations = 672 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6564 | 6.6564 | 6.6564 | 0.0 | 88.03 Neigh | 0.039573 | 0.039573 | 0.039573 | 0.0 | 0.52 Comm | 0.284 | 0.284 | 0.284 | 0.0 | 3.76 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.0016139 | 0.0016139 | 0.0016139 | 0.0 | 0.02 Other | | 0.5795 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 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 : 1386198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386198 -3.2128304 -3.2128304 5.8885315 -1.090218 0.34309381 18.412719 -3.2128304 0 1386200 -3.2128382 -3.2128382 0.47686589 1.9966752 1.8617146 -2.4277922 -3.2128382 0 1386300 -3.2129656 -3.2129656 0.3501739 0.087837241 0.15823165 0.8044528 -3.2129656 0 1386400 -3.2129665 -3.2129665 0.014683285 0.069183338 -0.018763085 -0.0063703967 -3.2129665 0 1386500 -3.2129666 -3.2129666 -0.03970093 -0.038066634 -0.044620978 -0.036415177 -3.2129666 0 1386559 -3.2129666 -3.2129666 -3.6497032e-06 -1.4607048e-05 4.0592499e-06 -4.0131174e-07 -3.2129666 0 Loop time of 4.07549 on 1 procs for 361 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21283037316 -3.21296658716 -3.21296658716 Force two-norm initial, final = 0.027474 2.75903e-07 Force max component initial, final = 0.0266106 7.70212e-08 Final line search alpha, max atom move = 0.5 3.85106e-08 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6001 | 3.6001 | 3.6001 | 0.0 | 88.34 Neigh | 0.020987 | 0.020987 | 0.020987 | 0.0 | 0.51 Comm | 0.10007 | 0.10007 | 0.10007 | 0.0 | 2.46 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.02 Other | | 0.3533 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386559 -3.2116635 -3.2116635 4.7286152 -0.95369757 0.29526407 14.844279 -3.2116635 0 1386600 -3.2117471 -3.2117471 -0.35895039 -0.39707577 0.17024404 -0.85001944 -3.2117471 0 1386700 -3.2117533 -3.2117533 0.12685072 -0.025420115 0.30883947 0.097132814 -3.2117533 0 1386800 -3.2117538 -3.2117538 -0.0041935249 -0.041193186 0.028138087 0.00047452418 -3.2117538 0 1386900 -3.2117538 -3.2117538 -0.0082455385 -0.035650632 0.0088321987 0.0020818183 -3.2117538 0 1387000 -3.2117538 -3.2117538 0.002783148 -0.00068169572 0.021368975 -0.012337835 -3.2117538 0 1387100 -3.2117538 -3.2117538 0.00011445738 0.00020157866 0.00018311345 -4.1319979e-05 -3.2117538 0 1387200 -3.2117538 -3.2117538 9.7722469e-05 8.4156598e-05 0.00012583292 8.3177891e-05 -3.2117538 0 1387207 -3.2117538 -3.2117538 0.00025362069 0.0003479895 0.0001878258 0.00022504677 -3.2117538 0 Loop time of 7.36356 on 1 procs for 648 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 = -3.21166352554 -3.21175380355 -3.21175380355 Force two-norm initial, final = 0.0221539 6.59644e-07 Force max component initial, final = 0.0214626 5.03332e-07 Final line search alpha, max atom move = 1 5.03332e-07 Iterations, force evaluations = 648 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5649 | 6.5649 | 6.5649 | 0.0 | 89.15 Neigh | 0.03729 | 0.03729 | 0.03729 | 0.0 | 0.51 Comm | 0.21293 | 0.21293 | 0.21293 | 0.0 | 2.89 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.017859 | 0.017859 | 0.017859 | 0.0 | 0.24 Other | | 0.5303 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387207 -3.2107748 -3.2107748 3.6288828 -0.77063686 0.24502255 11.412263 -3.2107748 0 1387300 -3.2108286 -3.2108286 -0.10549881 -0.05389857 0.032545127 -0.29514298 -3.2108286 0 1387400 -3.2108291 -3.2108291 -0.034712766 -0.038533959 -0.046374395 -0.019229945 -3.2108291 0 1387500 -3.2108291 -3.2108291 -0.001873773 -0.021545356 -0.025946599 0.041870636 -3.2108291 0 1387600 -3.2108291 -3.2108291 0.00029303013 0.00025824293 -0.00015768689 0.00077853435 -3.2108291 0 1387700 -3.2108291 -3.2108291 -3.3835902e-05 -4.1955983e-05 -2.8622578e-05 -3.0929147e-05 -3.2108291 0 1387800 -3.2108291 -3.2108291 -1.4654768e-06 5.8836757e-06 -9.5426742e-06 -7.3743206e-07 -3.2108291 0 1387900 -3.2108291 -3.2108291 4.4947518e-07 6.3686505e-07 2.1399904e-07 4.9756145e-07 -3.2108291 0 1387913 -3.2108291 -3.2108291 1.2124996e-09 -6.0189642e-08 -6.654969e-08 1.3037683e-07 -3.2108291 0 Loop time of 7.91945 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 = -3.21077476561 -3.2108291441 -3.2108291441 Force two-norm initial, final = 0.0170341 3.88278e-10 Force max component initial, final = 0.0165063 1.88576e-10 Final line search alpha, max atom move = 0.5 9.4288e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1157 | 7.1157 | 7.1157 | 0.0 | 89.85 Neigh | 0.035758 | 0.035758 | 0.035758 | 0.0 | 0.45 Comm | 0.24803 | 0.24803 | 0.24803 | 0.0 | 3.13 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0017333 | 0.0017333 | 0.0017333 | 0.0 | 0.02 Other | | 0.5179 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387913 -3.2101445 -3.2101445 2.5777621 -0.5694593 0.17770652 8.1250392 -3.2101445 0 1388000 -3.210172 -3.210172 -0.70677911 -0.52838818 -0.66303512 -0.92891402 -3.210172 0 1388100 -3.2101726 -3.2101726 -0.03129531 -0.0068025658 0.029974306 -0.11705767 -3.2101726 0 1388200 -3.2101726 -3.2101726 0.01457767 0.030205878 0.042232316 -0.028705184 -3.2101726 0 1388300 -3.2101726 -3.2101726 0.00064113239 0.00044894498 0.00050326214 0.00097119005 -3.2101726 0 1388400 -3.2101726 -3.2101726 0.00011350084 0.00010002284 9.2831136e-05 0.00014764855 -3.2101726 0 1388441 -3.2101726 -3.2101726 -0.00037727927 -0.00030512634 -0.00033806322 -0.00048864825 -3.2101726 0 Loop time of 5.92287 on 1 procs for 528 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 = -3.21014447747 -3.21017256672 -3.21017256672 Force two-norm initial, final = 0.0121291 9.78221e-07 Force max component initial, final = 0.0117551 7.06975e-07 Final line search alpha, max atom move = 1 7.06975e-07 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.196 | 5.196 | 5.196 | 0.0 | 87.73 Neigh | 0.019966 | 0.019966 | 0.019966 | 0.0 | 0.34 Comm | 0.1605 | 0.1605 | 0.1605 | 0.0 | 2.71 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.02 Other | | 0.545 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388441 -3.2097576 -3.2097576 1.5834893 -0.35538402 0.10692484 4.9989271 -3.2097576 0 1388500 -3.209768 -3.209768 -0.053752972 -0.04126324 0.031544933 -0.15154061 -3.209768 0 1388600 -3.2097683 -3.2097683 -0.042896442 -0.013696694 -0.084962653 -0.030029979 -3.2097683 0 1388700 -3.2097684 -3.2097684 -0.030292438 -0.061881006 -0.040392481 0.011396173 -3.2097684 0 1388800 -3.2097684 -3.2097684 0.011032702 -0.0050486227 -0.021483643 0.059630371 -3.2097684 0 1388900 -3.2097684 -3.2097684 0.00090670448 -0.0025889453 0.0041057526 0.0012033061 -3.2097684 0 1389000 -3.2097684 -3.2097684 0.00057986448 0.0013672833 0.0012733198 -0.00090100965 -3.2097684 0 1389100 -3.2097684 -3.2097684 5.2992494e-05 0.00012555356 -3.5593292e-05 6.9017215e-05 -3.2097684 0 1389148 -3.2097684 -3.2097684 1.3405803e-07 1.1804978e-07 2.2287108e-07 6.1253246e-08 -3.2097684 0 Loop time of 7.87053 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 = -3.20975761115 -3.20976842798 -3.20976842798 Force two-norm initial, final = 0.00746207 9.6697e-09 Force max component initial, final = 0.00723383 2.22347e-09 Final line search alpha, max atom move = 0.5 1.11173e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0218 | 7.0218 | 7.0218 | 0.0 | 89.22 Neigh | 0.017811 | 0.017811 | 0.017811 | 0.0 | 0.23 Comm | 0.24854 | 0.24854 | 0.24854 | 0.0 | 3.16 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0016224 | 0.0016224 | 0.0016224 | 0.0 | 0.02 Other | | 0.5805 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389148 -3.2096049 -3.2096049 0.64302087 -0.13318409 0.047257885 2.0149888 -3.2096049 0 1389200 -3.2096065 -3.2096065 0.039197711 0.08616224 0.014317797 0.017113095 -3.2096065 0 1389300 -3.2096067 -3.2096067 0.026698106 0.051216953 0.010042394 0.018834971 -3.2096067 0 1389400 -3.2096067 -3.2096067 -0.00061098611 -0.0019008373 0.0037958418 -0.0037279628 -3.2096067 0 1389500 -3.2096067 -3.2096067 0.00084700791 0.0020126682 -0.00049311561 0.0010214711 -3.2096067 0 1389600 -3.2096067 -3.2096067 -0.00043368527 -9.5856146e-05 -0.0015796192 0.00037441955 -3.2096067 0 1389700 -3.2096067 -3.2096067 1.4618001e-05 -4.3235569e-05 0.00010067253 -1.3582961e-05 -3.2096067 0 1389713 -3.2096067 -3.2096067 9.5042973e-05 -4.7060571e-07 0.00011956799 0.00016603153 -3.2096067 0 Loop time of 6.25179 on 1 procs for 565 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 = -3.20960491263 -3.20960667341 -3.20960667341 Force two-norm initial, final = 0.00300507 3.05074e-07 Force max component initial, final = 0.00291622 2.40292e-07 Final line search alpha, max atom move = 1 2.40292e-07 Iterations, force evaluations = 565 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6844 | 5.6844 | 5.6844 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15073 | 0.15073 | 0.15073 | 0.0 | 2.41 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.02 Other | | 0.4151 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389713 -3.2096828 -3.2096828 -0.29477495 0.070397451 -0.023710457 -0.93101184 -3.2096828 0 1389800 -3.2096832 -3.2096832 0.044205449 0.13043037 0.0013712468 0.00081472576 -3.2096832 0 1389900 -3.2096832 -3.2096832 0.020060204 0.04144968 0.024485713 -0.0057547804 -3.2096832 0 1390000 -3.2096832 -3.2096832 0.0020152121 -0.0011415821 0.0066096762 0.00057754219 -3.2096832 0 1390100 -3.2096832 -3.2096832 0.00047467953 0.0019994299 0.0014933101 -0.0020687014 -3.2096832 0 1390200 -3.2096832 -3.2096832 -0.00018618399 -0.00042236799 -0.00013866923 2.4852598e-06 -3.2096832 0 1390212 -3.2096832 -3.2096832 0.00011010593 -4.1155957e-05 -6.1743516e-05 0.00043321728 -3.2096832 0 Loop time of 5.55601 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 = -3.20968282349 -3.20968321089 -3.20968321089 Force two-norm initial, final = 0.00139003 6.39552e-07 Force max component initial, final = 0.00134749 6.27012e-07 Final line search alpha, max atom move = 1 6.27012e-07 Iterations, force evaluations = 499 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9234 | 4.9234 | 4.9234 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12791 | 0.12791 | 0.12791 | 0.0 | 2.30 Output | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.01 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.02 Other | | 0.5029 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390212 -3.2099933 -3.2099933 -1.2012753 0.25927433 -0.078922729 -3.7841776 -3.2099933 0 1390300 -3.2099998 -3.2099998 -0.002241296 -0.070219638 -0.011527445 0.075023195 -3.2099998 0 1390400 -3.2099998 -3.2099998 -0.00014324125 -0.0010324028 -0.0022500502 0.0028527293 -3.2099998 0 1390500 -3.2099998 -3.2099998 -0.00056619777 -0.0011070042 -0.0015141318 0.00092254267 -3.2099998 0 1390600 -3.2099998 -3.2099998 -6.4630084e-05 -0.00016662367 -1.6429309e-06 -2.5623647e-05 -3.2099998 0 1390700 -3.2099998 -3.2099998 -1.4651596e-05 -4.6830184e-05 7.5396896e-06 -4.6642936e-06 -3.2099998 0 1390800 -3.2099998 -3.2099998 -7.3343058e-06 -2.8701551e-05 8.7751671e-06 -2.076533e-06 -3.2099998 0 1390900 -3.2099998 -3.2099998 -4.7294803e-06 -2.1523789e-05 8.7668633e-06 -1.4315149e-06 -3.2099998 0 1390918 -3.2099998 -3.2099998 -3.9760346e-10 -7.2298418e-08 1.5534399e-07 -8.4238386e-08 -3.2099998 0 Loop time of 7.85296 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 = -3.20999331463 -3.20999983309 -3.20999983309 Force two-norm initial, final = 0.00564693 9.03338e-09 Force max component initial, final = 0.00547686 2.0304e-09 Final line search alpha, max atom move = 0.5 1.0152e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1462 | 7.1462 | 7.1462 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2154 | 0.2154 | 0.2154 | 0.0 | 2.74 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0017128 | 0.0017128 | 0.0017128 | 0.0 | 0.02 Other | | 0.4893 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 1390918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390918 -3.2105445 -3.2105445 -2.1003799 0.44847887 -0.14971628 -6.5999022 -3.2105445 0 1391000 -3.2105638 -3.2105638 -0.047839181 0.098727029 0.39394118 -0.63618575 -3.2105638 0 1391100 -3.2105645 -3.2105645 0.033244284 -0.0025519744 0.0086876154 0.093597212 -3.2105645 0 1391200 -3.2105647 -3.2105647 -0.056649208 -0.04522567 -0.10640448 -0.018317477 -3.2105647 0 1391300 -3.2105647 -3.2105647 -0.008324468 0.0040134003 -0.014359628 -0.014627176 -3.2105647 0 1391400 -3.2105647 -3.2105647 -0.00013085959 -0.00038164862 -0.00030937182 0.00029844168 -3.2105647 0 1391500 -3.2105647 -3.2105647 0.00042908189 0.00010077019 0.00092403985 0.00026243562 -3.2105647 0 1391540 -3.2105647 -3.2105647 -4.017519e-06 6.1507299e-06 -2.3544854e-05 5.3415668e-06 -3.2105647 0 Loop time of 6.90987 on 1 procs for 622 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2105445427 -3.21056469484 -3.21056469484 Force two-norm initial, final = 0.00984893 3.9871e-08 Force max component initial, final = 0.0095511 3.40676e-08 Final line search alpha, max atom move = 1 3.40676e-08 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3809 | 6.3809 | 6.3809 | 0.0 | 92.35 Neigh | 0.0015669 | 0.0015669 | 0.0015669 | 0.0 | 0.02 Comm | 0.096887 | 0.096887 | 0.096887 | 0.0 | 1.40 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0014944 | 0.0014944 | 0.0014944 | 0.0 | 0.02 Other | | 0.4287 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391540 -3.21135 -3.21135 -3.0090561 0.59020472 -0.21059178 -9.4067813 -3.21135 0 1391600 -3.2113907 -3.2113907 -0.23044353 -0.52632637 -0.18396976 0.018965526 -3.2113907 0 1391700 -3.2113915 -3.2113915 -0.022937774 -0.077311636 -0.022582683 0.031080996 -3.2113915 0 1391800 -3.2113915 -3.2113915 0.0019504341 -0.02625536 0.007323355 0.024783308 -3.2113915 0 1391900 -3.2113916 -3.2113916 -0.00020494492 -0.00018550082 -0.00019326363 -0.00023607031 -3.2113916 0 1392000 -3.2113916 -3.2113916 -9.7633354e-05 -8.8113603e-05 -7.2371214e-05 -0.00013241525 -3.2113916 0 1392100 -3.2113916 -3.2113916 -1.8336325e-07 -8.1329675e-08 -8.1444939e-08 -3.8731514e-07 -3.2113916 0 1392164 -3.2113916 -3.2113916 -4.5907935e-10 2.5194146e-09 1.7706838e-09 -5.6673364e-09 -3.2113916 0 Loop time of 6.99406 on 1 procs for 624 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 = -3.21134999733 -3.21139155048 -3.21139155048 Force two-norm initial, final = 0.0140333 1.28121e-11 Force max component initial, final = 0.0136107 8.19995e-12 Final line search alpha, max atom move = 1 8.19995e-12 Iterations, force evaluations = 624 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3202 | 6.3202 | 6.3202 | 0.0 | 90.36 Neigh | 0.017841 | 0.017841 | 0.017841 | 0.0 | 0.26 Comm | 0.21802 | 0.21802 | 0.21802 | 0.0 | 3.12 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.01775 | 0.01775 | 0.01775 | 0.0 | 0.25 Other | | 0.42 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392164 -3.2124279 -3.2124279 -3.911677 0.72795032 -0.27098067 -12.192001 -3.2124279 0 1392200 -3.2124932 -3.2124932 0.70542553 1.2674831 0.46470394 0.38408956 -3.2124932 0 1392300 -3.2124987 -3.2124987 -0.099880775 0.082453303 -0.31977312 -0.062322504 -3.2124987 0 1392400 -3.2124988 -3.2124988 0.0087284578 0.038269309 0.001801658 -0.013885593 -3.2124988 0 1392500 -3.2124989 -3.2124989 -0.011532886 -0.036193045 0.015368016 -0.013773629 -3.2124989 0 1392600 -3.2124989 -3.2124989 -8.4931482e-05 -2.6214527e-05 -7.6468282e-05 -0.00015211164 -3.2124989 0 1392700 -3.2124989 -3.2124989 -9.3479959e-08 -5.7537236e-09 -1.0394143e-07 -1.7074472e-07 -3.2124989 0 1392735 -3.2124989 -3.2124989 5.5256266e-09 1.1104714e-08 6.2906389e-09 -8.1847349e-10 -3.2124989 0 Loop time of 6.42086 on 1 procs for 571 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 = -3.212427944 -3.21249885571 -3.21249885571 Force two-norm initial, final = 0.0181872 2.20093e-11 Force max component initial, final = 0.0176361 1.60577e-11 Final line search alpha, max atom move = 1 1.60577e-11 Iterations, force evaluations = 571 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6873 | 5.6873 | 5.6873 | 0.0 | 88.57 Neigh | 0.020033 | 0.020033 | 0.020033 | 0.0 | 0.31 Comm | 0.16817 | 0.16817 | 0.16817 | 0.0 | 2.62 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0014193 | 0.0014193 | 0.0014193 | 0.0 | 0.02 Other | | 0.5437 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392735 -3.2137999 -3.2137999 -4.817312 0.82329142 -0.30591458 -14.969313 -3.2137999 0 1392800 -3.2139039 -3.2139039 0.42173779 0.17330861 0.66406964 0.42783514 -3.2139039 0 1392900 -3.2139081 -3.2139081 -0.31576338 -0.43205296 -0.065503932 -0.44973324 -3.2139081 0 1393000 -3.2139083 -3.2139083 0.057075489 0.094151879 0.027153543 0.049921045 -3.2139083 0 1393100 -3.2139083 -3.2139083 -0.059812707 -0.031638928 -0.045690801 -0.10210839 -3.2139083 0 1393200 -3.2139083 -3.2139083 -0.012308488 -0.025539277 -0.03314727 0.021761084 -3.2139083 0 1393300 -3.2139083 -3.2139083 0.00013708432 6.6190894e-06 8.1525547e-05 0.00032310833 -3.2139083 0 1393400 -3.2139083 -3.2139083 0.00014012334 0.00015438066 0.00011113613 0.00015485323 -3.2139083 0 1393412 -3.2139083 -3.2139083 2.0945165e-05 -9.9845428e-06 -4.82016e-06 7.7640196e-05 -3.2139083 0 Loop time of 7.59939 on 1 procs for 677 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 = -3.21379989092 -3.21390831608 -3.21390831608 Force two-norm initial, final = 0.0223264 1.22856e-07 Force max component initial, final = 0.0216464 1.1227e-07 Final line search alpha, max atom move = 1 1.1227e-07 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8944 | 6.8944 | 6.8944 | 0.0 | 90.72 Neigh | 0.0015531 | 0.0015531 | 0.0015531 | 0.0 | 0.02 Comm | 0.23531 | 0.23531 | 0.23531 | 0.0 | 3.10 Output | 0.032903 | 0.032903 | 0.032903 | 0.0 | 0.43 Modify | 0.0017238 | 0.0017238 | 0.0017238 | 0.0 | 0.02 Other | | 0.4335 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393412 -3.2154878 -3.2154878 -5.7255708 0.85107229 -0.32757702 -17.700208 -3.2154878 0 1393500 -3.2156411 -3.2156411 -0.42709189 -0.63646251 -0.24387299 -0.40094016 -3.2156411 0 1393600 -3.2156413 -3.2156413 -0.0027975886 -0.036689347 -0.00044266639 0.028739248 -3.2156413 0 1393700 -3.2156414 -3.2156414 0.054851977 0.064067391 0.025527449 0.074961091 -3.2156414 0 1393800 -3.2156414 -3.2156414 0.00042342266 -0.003717399 -0.0046450855 0.0096327524 -3.2156414 0 1393900 -3.2156414 -3.2156414 0.00047603463 0.00040046458 0.00042691485 0.00060072447 -3.2156414 0 1393973 -3.2156414 -3.2156414 0.00030280465 0.00066489221 0.00051565912 -0.00027213738 -3.2156414 0 Loop time of 6.31645 on 1 procs for 561 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21548775456 -3.21564137643 -3.21564137643 Force two-norm initial, final = 0.026394 1.34801e-06 Force max component initial, final = 0.025585 9.60584e-07 Final line search alpha, max atom move = 1 9.60584e-07 Iterations, force evaluations = 561 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8785 | 5.8785 | 5.8785 | 0.0 | 93.07 Neigh | 0.039082 | 0.039082 | 0.039082 | 0.0 | 0.62 Comm | 0.11488 | 0.11488 | 0.11488 | 0.0 | 1.82 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.02 Other | | 0.2824 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 1393973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393973 -3.2175083 -3.2175083 -6.6062078 0.79107881 -0.31136344 -20.298339 -3.2175083 0 1394000 -3.217679 -3.217679 0.82091626 0.8844852 0.45687355 1.12139 -3.217679 0 1394100 -3.2177122 -3.2177122 0.20977924 0.69763835 -0.12379213 0.055491493 -3.2177122 0 1394200 -3.2177128 -3.2177128 -0.035722183 0.0087155038 -0.07721583 -0.038666223 -3.2177128 0 1394300 -3.2177128 -3.2177128 -0.0091486956 -0.01609235 -0.0021145301 -0.0092392071 -3.2177128 0 1394400 -3.2177129 -3.2177129 0.0010299873 0.00062201068 0.0006605971 0.0018073542 -3.2177129 0 1394500 -3.2177129 -3.2177129 0.0017103653 0.0013480463 0.0011337989 0.0026492508 -3.2177129 0 1394600 -3.2177129 -3.2177129 8.3173375e-05 8.5953348e-05 9.1073518e-05 7.2493259e-05 -3.2177129 0 1394700 -3.2177129 -3.2177129 -2.1386709e-05 -4.1150223e-05 2.5587419e-06 -2.5568646e-05 -3.2177129 0 1394800 -3.2177129 -3.2177129 5.9942523e-07 1.0643811e-05 -1.3097938e-05 4.2524027e-06 -3.2177129 0 1394900 -3.2177129 -3.2177129 3.6812267e-06 5.0068961e-06 7.7902293e-06 -1.7534454e-06 -3.2177129 0 1395000 -3.2177129 -3.2177129 -1.9003564e-06 -2.9477052e-06 -7.7515151e-07 -1.9782125e-06 -3.2177129 0 1395028 -3.2177129 -3.2177129 1.281927e-07 4.1066739e-07 -5.0460799e-08 2.4371497e-08 -3.2177129 0 Loop time of 11.6652 on 1 procs for 1055 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 = -3.21750834097 -3.21771285208 -3.21771285208 Force two-norm initial, final = 0.030262 1.36553e-09 Force max component initial, final = 0.0293267 5.92972e-10 Final line search alpha, max atom move = 0.5 2.96486e-10 Iterations, force evaluations = 1055 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.708 | 10.708 | 10.708 | 0.0 | 91.79 Neigh | 0.0051658 | 0.0051658 | 0.0051658 | 0.0 | 0.04 Comm | 0.20007 | 0.20007 | 0.20007 | 0.0 | 1.72 Output | 0.016677 | 0.016677 | 0.016677 | 0.0 | 0.14 Modify | 0.0023227 | 0.0023227 | 0.0023227 | 0.0 | 0.02 Other | | 0.7334 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 1395028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395028 -3.2198629 -3.2198629 -7.4013486 0.60336983 -0.23057707 -22.576838 -3.2198629 0 1395100 -3.2201143 -3.2201143 0.097433753 0.45135644 0.42186405 -0.58091923 -3.2201143 0 1395200 -3.220119 -3.220119 0.041367256 0.028238253 0.052129197 0.043734319 -3.220119 0 1395300 -3.220119 -3.220119 0.027421561 0.10190663 0.0022325273 -0.021874478 -3.220119 0 1395400 -3.2201191 -3.2201191 0.0017936086 -0.00060329694 0.0020737569 0.0039103659 -3.2201191 0 1395500 -3.2201191 -3.2201191 4.7468717e-05 -1.210968e-05 -2.1681021e-05 0.00017619685 -3.2201191 0 1395600 -3.2201191 -3.2201191 1.2407127e-06 1.1373045e-05 5.4714214e-06 -1.3122329e-05 -3.2201191 0 1395700 -3.2201191 -3.2201191 -6.3716866e-07 -1.3126197e-06 -3.1228582e-06 2.5239719e-06 -3.2201191 0 1395741 -3.2201191 -3.2201191 -6.3452922e-07 3.984343e-07 -2.2873196e-06 -1.4702366e-08 -3.2201191 0 Loop time of 7.81908 on 1 procs for 713 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 = -3.21986286415 -3.2201190517 -3.2201190517 Force two-norm initial, final = 0.0336557 3.44797e-09 Force max component initial, final = 0.0326012 3.30124e-09 Final line search alpha, max atom move = 0.5 1.65062e-09 Iterations, force evaluations = 713 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9115 | 6.9115 | 6.9115 | 0.0 | 88.39 Neigh | 0.020097 | 0.020097 | 0.020097 | 0.0 | 0.26 Comm | 0.22039 | 0.22039 | 0.22039 | 0.0 | 2.82 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 0.02 Other | | 0.6653 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1395741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395741 -3.2225191 -3.2225191 -8.0414843 0.23456318 -0.05114521 -24.307871 -3.2225191 0 1395800 -3.222806 -3.222806 -0.62768242 1.431578 -1.5193971 -1.7952282 -3.222806 0 1395900 -3.2228181 -3.2228181 0.076030882 0.24875962 -0.095034269 0.074367292 -3.2228181 0 1396000 -3.2228187 -3.2228187 0.040304095 0.068776873 -0.037298057 0.089433471 -3.2228187 0 1396100 -3.2228188 -3.2228188 -0.00043919245 -0.00022261885 -0.00022619637 -0.00086876214 -3.2228188 0 1396200 -3.2228188 -3.2228188 0.0017328537 0.010601486 -0.0082051653 0.0028022403 -3.2228188 0 1396300 -3.2228188 -3.2228188 -5.5657664e-05 0.00081331563 -0.001212309 0.0002320204 -3.2228188 0 1396310 -3.2228188 -3.2228188 0.00094962999 0.00028449764 0.0018161396 0.00074825274 -3.2228188 0 Loop time of 6.27983 on 1 procs for 569 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22251913561 -3.22281881496 -3.22281881496 Force two-norm initial, final = 0.0362371 3.04021e-06 Force max component initial, final = 0.0350806 2.61962e-06 Final line search alpha, max atom move = 1 2.61962e-06 Iterations, force evaluations = 569 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5266 | 5.5266 | 5.5266 | 0.0 | 88.01 Neigh | 0.072339 | 0.072339 | 0.072339 | 0.0 | 1.15 Comm | 0.16039 | 0.16039 | 0.16039 | 0.0 | 2.55 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.02 Other | | 0.519 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24923 ave 24923 max 24923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24923 Ave neighs/atom = 214.853 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 : 1396310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396310 -3.225387 -3.225387 -8.3766256 -0.36385763 0.30152235 -25.067542 -3.225387 0 1396400 -3.2257029 -3.2257029 0.062883538 0.17775509 0.62894208 -0.61804656 -3.2257029 0 1396500 -3.2257063 -3.2257063 -0.044522555 -0.11639441 0.05869549 -0.075868745 -3.2257063 0 1396600 -3.2257067 -3.2257067 0.033073759 -0.067564479 0.099946136 0.06683962 -3.2257067 0 1396700 -3.2257068 -3.2257068 -0.015001607 0.066782766 -0.066204672 -0.045582915 -3.2257068 0 1396800 -3.2257068 -3.2257068 0.022713119 0.01574624 0.034026088 0.018367028 -3.2257068 0 1396900 -3.2257068 -3.2257068 -0.0096520447 -0.014658472 -0.0021937284 -0.012103934 -3.2257068 0 1397000 -3.2257068 -3.2257068 0.002030232 -0.00023263883 0.0035909876 0.0027323473 -3.2257068 0 1397100 -3.2257068 -3.2257068 0.0014625567 0.0017159656 0.00038017573 0.0022915288 -3.2257068 0 1397200 -3.2257068 -3.2257068 -7.089673e-05 -0.00052104966 0.00055787587 -0.0002495164 -3.2257068 0 1397300 -3.2257068 -3.2257068 -7.7221183e-05 0.00011169499 -0.00029809066 -4.526788e-05 -3.2257068 0 1397328 -3.2257068 -3.2257068 0.00016961252 0.00011543035 0.00030712966 8.6277551e-05 -3.2257068 0 Loop time of 11.2116 on 1 procs for 1018 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 = -3.22538699249 -3.22570683246 -3.22570683246 Force two-norm initial, final = 0.0373889 4.96701e-07 Force max component initial, final = 0.0361551 4.42738e-07 Final line search alpha, max atom move = 1 4.42738e-07 Iterations, force evaluations = 1018 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9566 | 9.9566 | 9.9566 | 0.0 | 88.81 Neigh | 0.043286 | 0.043286 | 0.043286 | 0.0 | 0.39 Comm | 0.23128 | 0.23128 | 0.23128 | 0.0 | 2.06 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.019548 | 0.019548 | 0.019548 | 0.0 | 0.17 Other | | 0.9605 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1397328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397328 -3.2282862 -3.2282862 -8.200268 -1.2355192 0.87759161 -24.242876 -3.2282862 0 1397400 -3.2285671 -3.2285671 -1.0468767 -0.22101947 -0.32694237 -2.5926683 -3.2285671 0 1397500 -3.2285831 -3.2285831 -0.41612058 -0.59034979 -0.15654428 -0.50146767 -3.2285831 0 1397600 -3.2285847 -3.2285847 -0.019017261 -0.24724372 0.12848299 0.061708943 -3.2285847 0 1397700 -3.228585 -3.228585 -0.0071092585 0.008127482 0.076736396 -0.10619165 -3.228585 0 1397800 -3.2285851 -3.2285851 0.0003604519 0.0014136353 0.0016534541 -0.0019857336 -3.2285851 0 1397900 -3.2285851 -3.2285851 3.1535929e-05 4.6319263e-05 3.3292734e-05 1.4995789e-05 -3.2285851 0 1398000 -3.2285851 -3.2285851 1.1661018e-07 8.6634751e-07 -1.283089e-06 7.6657207e-07 -3.2285851 0 1398032 -3.2285851 -3.2285851 -4.1965679e-08 -1.1219946e-07 7.3875924e-08 -8.75735e-08 -3.2285851 0 Loop time of 7.90297 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 = -3.22828621893 -3.22858507373 -3.22858507373 Force two-norm initial, final = 0.0362382 3.25338e-10 Force max component initial, final = 0.0349449 1.61623e-10 Final line search alpha, max atom move = 0.5 8.08116e-11 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0593 | 7.0593 | 7.0593 | 0.0 | 89.32 Neigh | 0.022473 | 0.022473 | 0.022473 | 0.0 | 0.28 Comm | 0.16444 | 0.16444 | 0.16444 | 0.0 | 2.08 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.0017455 | 0.0017455 | 0.0017455 | 0.0 | 0.02 Other | | 0.6548 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24971 ave 24971 max 24971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24971 Ave neighs/atom = 215.267 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 : 1398032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398032 -3.2309292 -3.2309292 -7.2936715 -2.360467 1.7358452 -21.256393 -3.2309292 0 1398100 -3.2311509 -3.2311509 0.85121177 1.6909514 0.43901509 0.42366879 -3.2311509 0 1398200 -3.2311563 -3.2311563 0.070660758 0.27795684 0.060190761 -0.12616532 -3.2311563 0 1398300 -3.2311568 -3.2311568 -0.11999995 -0.079289619 -0.083867623 -0.19684261 -3.2311568 0 1398400 -3.231157 -3.231157 -0.012048135 -0.01934481 -0.014196364 -0.0026032313 -3.231157 0 1398500 -3.231157 -3.231157 -0.011312667 -0.012939583 -0.014815491 -0.0061829284 -3.231157 0 1398600 -3.231157 -3.231157 -0.001760443 -0.0020686995 -0.0005516546 -0.002660975 -3.231157 0 1398700 -3.231157 -3.231157 -5.2472614e-06 -1.2898122e-05 2.897686e-05 -3.1820523e-05 -3.231157 0 1398739 -3.231157 -3.231157 6.7938523e-08 1.7495733e-07 -5.094721e-08 7.9805447e-08 -3.231157 0 Loop time of 7.89423 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 = -3.23092918484 -3.23115702347 -3.23115702347 Force two-norm initial, final = 0.0320144 7.59073e-09 Force max component initial, final = 0.0306234 1.69607e-09 Final line search alpha, max atom move = 0.5 8.48037e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0524 | 7.0524 | 7.0524 | 0.0 | 89.34 Neigh | 0.022332 | 0.022332 | 0.022332 | 0.0 | 0.28 Comm | 0.25298 | 0.25298 | 0.25298 | 0.0 | 3.20 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0016942 | 0.0016942 | 0.0016942 | 0.0 | 0.02 Other | | 0.5645 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24992 ave 24992 max 24992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24992 Ave neighs/atom = 215.448 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 : 1398739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398739 -3.2329553 -3.2329553 -5.5234033 -3.61832 2.8502277 -15.802118 -3.2329553 0 1398800 -3.2330764 -3.2330764 0.012068039 -0.083346742 -0.28917675 0.40872761 -3.2330764 0 1398900 -3.2330791 -3.2330791 0.00062063723 0.016373728 0.0033774623 -0.017889279 -3.2330791 0 1399000 -3.2330791 -3.2330791 -0.001329122 -0.0013774961 0.00071876752 -0.0033286373 -3.2330791 0 1399050 -3.2330791 -3.2330791 -3.157568e-05 -0.00014783575 -4.3371227e-05 9.647994e-05 -3.2330791 0 Loop time of 3.50418 on 1 procs for 311 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 = -3.23295532179 -3.23307912529 -3.23307912529 Force two-norm initial, final = 0.0245197 2.90806e-07 Force max component initial, final = 0.0227553 2.12822e-07 Final line search alpha, max atom move = 0.5 1.06411e-07 Iterations, force evaluations = 311 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2889 | 3.2889 | 3.2889 | 0.0 | 93.86 Neigh | 0.0045459 | 0.0045459 | 0.0045459 | 0.0 | 0.13 Comm | 0.04989 | 0.04989 | 0.04989 | 0.0 | 1.42 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.02 Other | | 0.16 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 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 : 1399050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399050 -3.2340498 -3.2340498 -2.9944359 -4.7436553 4.0703954 -8.3100476 -3.2340498 0 1399100 -3.2340828 -3.2340828 0.079036546 0.16301228 0.043975744 0.030121612 -3.2340828 0 1399200 -3.2340838 -3.2340838 0.012837678 0.0024692042 0.020616216 0.015427613 -3.2340838 0 1399300 -3.2340838 -3.2340838 0.0063139445 0.011779279 -0.0078229981 0.014985553 -3.2340838 0 1399400 -3.2340838 -3.2340838 0.00010830345 0.0018061064 -0.0011888491 -0.00029234701 -3.2340838 0 1399500 -3.2340838 -3.2340838 3.6367898e-05 7.4229677e-05 6.4057953e-05 -2.9183935e-05 -3.2340838 0 1399509 -3.2340838 -3.2340838 -1.4678199e-05 -2.0407866e-05 -1.800035e-05 -5.6263801e-06 -3.2340838 0 Loop time of 5.08025 on 1 procs for 459 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 = -3.23404984052 -3.23408384833 -3.23408384833 Force two-norm initial, final = 0.0153367 4.34294e-08 Force max component initial, final = 0.0119628 2.93772e-08 Final line search alpha, max atom move = 1 2.93772e-08 Iterations, force evaluations = 459 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5899 | 4.5899 | 4.5899 | 0.0 | 90.35 Neigh | 0.019304 | 0.019304 | 0.019304 | 0.0 | 0.38 Comm | 0.12495 | 0.12495 | 0.12495 | 0.0 | 2.46 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.02 Other | | 0.3448 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399509 -3.2341088 -3.2341088 -0.17347641 -5.4742666 5.1022654 -0.14842804 -3.2341088 0 1399600 -3.2341103 -3.2341103 -0.0045672926 -0.0098620388 -0.0052705045 0.0014306655 -3.2341103 0 1399700 -3.2341103 -3.2341103 4.7066441e-05 0.0001517013 -0.00015414159 0.00014363962 -3.2341103 0 1399800 -3.2341103 -3.2341103 0.00013937958 0.0003084804 0.00023843201 -0.00012877366 -3.2341103 0 1399839 -3.2341103 -3.2341103 -3.8367657e-05 5.3236381e-05 -7.8222238e-05 -9.0117115e-05 -3.2341103 0 Loop time of 3.66789 on 1 procs for 330 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 = -3.23410880697 -3.23411033589 -3.23411033589 Force two-norm initial, final = 0.0107733 1.92161e-07 Force max component initial, final = 0.00787928 1.29707e-07 Final line search alpha, max atom move = 1 1.29707e-07 Iterations, force evaluations = 330 659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3057 | 3.3057 | 3.3057 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098857 | 0.098857 | 0.098857 | 0.0 | 2.70 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.02 Other | | 0.2624 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399839 -3.2333061 -3.2333061 2.3181949 -5.6382356 5.6778625 6.9149579 -3.2333061 0 1399900 -3.2333289 -3.2333289 -0.35149521 -0.047591785 -0.12900108 -0.87789277 -3.2333289 0 1400000 -3.2333292 -3.2333292 -0.0063338219 0.0041440361 -0.013510613 -0.0096348891 -3.2333292 0 1400100 -3.2333292 -3.2333292 -0.00030716734 0.00014299744 -0.0011026856 3.8186116e-05 -3.2333292 0 1400160 -3.2333292 -3.2333292 -1.205681e-05 1.6638362e-05 -2.2557986e-05 -3.0250807e-05 -3.2333292 0 Loop time of 3.58445 on 1 procs for 321 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 = -3.23330607672 -3.23332919918 -3.23332919918 Force two-norm initial, final = 0.0154746 7.23061e-08 Force max component initial, final = 0.00995282 4.35384e-08 Final line search alpha, max atom move = 1 4.35384e-08 Iterations, force evaluations = 321 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2233 | 3.2233 | 3.2233 | 0.0 | 89.93 Neigh | 0.0015001 | 0.0015001 | 0.0015001 | 0.0 | 0.04 Comm | 0.081323 | 0.081323 | 0.081323 | 0.0 | 2.27 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.02 Other | | 0.2774 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400160 -3.2344965 -3.2344965 -3.5395479 -0.61826268 0.0055396896 -10.005921 -3.2344965 0 1400200 -3.2345433 -3.2345433 0.069066224 -0.51883329 1.1930725 -0.4670405 -3.2345433 0 1400300 -3.234545 -3.234545 0.0069183739 -0.00097756406 0.009232149 0.012500537 -3.234545 0 1400400 -3.234545 -3.234545 -0.0023746633 -0.0018356362 -0.002292623 -0.0029957305 -3.234545 0 1400500 -3.234545 -3.234545 6.2450408e-05 0.00011721375 7.8229379e-05 -8.0919068e-06 -3.234545 0 1400515 -3.234545 -3.234545 3.1354005e-10 -3.3938388e-06 -2.457959e-06 5.8527385e-06 -3.234545 0 Loop time of 3.97882 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 = -3.23449646163 -3.23454503594 -3.23454503594 Force two-norm initial, final = 0.0149807 1.56645e-08 Force max component initial, final = 0.0144034 8.42548e-09 Final line search alpha, max atom move = 0.5 4.21274e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.689 | 3.689 | 3.689 | 0.0 | 92.72 Neigh | 0.001518 | 0.001518 | 0.001518 | 0.0 | 0.04 Comm | 0.05112 | 0.05112 | 0.05112 | 0.0 | 1.28 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.02 Other | | 0.2362 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400515 -3.2333729 -3.2333729 3.465646 -5.8531684 6.2845624 9.9655442 -3.2333729 0 1400600 -3.233418 -3.233418 0.11477296 -0.23155875 0.51782595 0.058051689 -3.233418 0 1400700 -3.2334185 -3.2334185 0.04043143 0.021490273 0.090266349 0.0095376671 -3.2334185 0 1400800 -3.2334185 -3.2334185 -0.00069879589 -0.008615332 0.018019945 -0.011501001 -3.2334185 0 1400900 -3.2334185 -3.2334185 0.0010097656 0.00042648567 0.00021232888 0.0023904821 -3.2334185 0 1401000 -3.2334185 -3.2334185 0.0031665719 0.0025238497 0.0020731408 0.0049027253 -3.2334185 0 1401100 -3.2334185 -3.2334185 3.8483139e-05 4.0783758e-05 3.6993435e-05 3.7672224e-05 -3.2334185 0 1401158 -3.2334185 -3.2334185 -6.7936327e-06 -1.2959092e-05 -1.539475e-05 7.9729444e-06 -3.2334185 0 Loop time of 7.1478 on 1 procs for 643 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23337286894 -3.23341847945 -3.23341847945 Force two-norm initial, final = 0.0193565 3.12069e-08 Force max component initial, final = 0.0143425 2.21563e-08 Final line search alpha, max atom move = 1 2.21563e-08 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4592 | 6.4592 | 6.4592 | 0.0 | 90.37 Neigh | 0.035638 | 0.035638 | 0.035638 | 0.0 | 0.50 Comm | 0.21345 | 0.21345 | 0.21345 | 0.0 | 2.99 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.017678 | 0.017678 | 0.017678 | 0.0 | 0.25 Other | | 0.4216 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24976 ave 24976 max 24976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24976 Ave neighs/atom = 215.31 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 : 1401158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401158 -3.2319432 -3.2319432 4.4581498 -5.13255 5.8609667 12.646033 -3.2319432 0 1401200 -3.2320093 -3.2320093 0.22203108 0.10391269 0.68401996 -0.1218394 -3.2320093 0 1401300 -3.2320131 -3.2320131 -0.0065907835 0.43097816 -0.51291546 0.062164947 -3.2320131 0 1401400 -3.2320137 -3.2320137 -0.055063565 -0.21281525 0.073735085 -0.026110525 -3.2320137 0 1401500 -3.2320139 -3.2320139 -0.039856762 0.050070186 -0.068445973 -0.1011945 -3.2320139 0 1401600 -3.2320139 -3.2320139 0.00092990454 0.0012394439 0.00077409377 0.00077617595 -3.2320139 0 1401700 -3.2320139 -3.2320139 6.1640025e-07 -2.4160629e-07 9.8371531e-07 1.1070917e-06 -3.2320139 0 1401729 -3.2320139 -3.2320139 -8.2766197e-09 -1.4978299e-06 -4.8639309e-07 1.9593931e-06 -3.2320139 0 Loop time of 6.31536 on 1 procs for 571 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 = -3.23194315082 -3.23201388953 -3.23201388953 Force two-norm initial, final = 0.021977 5.45728e-09 Force max component initial, final = 0.0182035 2.8203e-09 Final line search alpha, max atom move = 0.5 1.41015e-09 Iterations, force evaluations = 571 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7298 | 5.7298 | 5.7298 | 0.0 | 90.73 Neigh | 0.036197 | 0.036197 | 0.036197 | 0.0 | 0.57 Comm | 0.13025 | 0.13025 | 0.13025 | 0.0 | 2.06 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.02 Other | | 0.4176 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401729 -3.2305109 -3.2305109 4.6301947 -4.2455475 5.0733958 13.062736 -3.2305109 0 1401800 -3.2305846 -3.2305846 -0.70267826 -1.3476713 -0.69941866 -0.06094484 -3.2305846 0 1401900 -3.2305851 -3.2305851 0.045968803 0.014025696 0.065766991 0.05811372 -3.2305851 0 1402000 -3.2305851 -3.2305851 0.00010880995 0.00017031218 -8.5686427e-05 0.00024180409 -3.2305851 0 1402084 -3.2305851 -3.2305851 -4.8355326e-07 8.2518012e-07 -1.7063806e-06 -5.6945925e-07 -3.2305851 0 Loop time of 3.99868 on 1 procs for 355 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 = -3.23051089737 -3.23058514696 -3.23058514696 Force two-norm initial, final = 0.0217175 1.18133e-07 Force max component initial, final = 0.0188077 2.2741e-08 Final line search alpha, max atom move = 0.5 1.13705e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5995 | 3.5995 | 3.5995 | 0.0 | 90.02 Neigh | 0.004787 | 0.004787 | 0.004787 | 0.0 | 0.12 Comm | 0.15377 | 0.15377 | 0.15377 | 0.0 | 3.85 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.02 Other | | 0.2397 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24970 ave 24970 max 24970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24970 Ave neighs/atom = 215.259 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 : 1402084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402084 -3.2292427 -3.2292427 4.2146038 -3.3117189 4.1104332 11.845097 -3.2292427 0 1402100 -3.229296 -3.229296 -0.28899961 -0.20305996 -0.33645597 -0.32748289 -3.229296 0 1402200 -3.2293029 -3.2293029 -0.018633119 -0.065844075 0.032161905 -0.022217186 -3.2293029 0 1402300 -3.2293035 -3.2293035 0.028685888 0.066442909 0.0056456734 0.013969082 -3.2293035 0 1402400 -3.2293035 -3.2293035 0.040999199 -0.022385975 0.078707946 0.066675624 -3.2293035 0 1402500 -3.2293036 -3.2293036 7.7981641e-05 -0.00049344232 0.00064813796 7.9249281e-05 -3.2293036 0 1402600 -3.2293036 -3.2293036 2.7957503e-05 4.4516808e-05 2.3363347e-05 1.5992353e-05 -3.2293036 0 1402650 -3.2293036 -3.2293036 7.9352719e-06 1.2754964e-05 4.1176442e-06 6.933208e-06 -3.2293036 0 Loop time of 6.29591 on 1 procs for 566 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 = -3.22924273988 -3.22930355962 -3.22930355962 Force two-norm initial, final = 0.0192568 2.39077e-08 Force max component initial, final = 0.0170587 1.8375e-08 Final line search alpha, max atom move = 1 1.8375e-08 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7586 | 5.7586 | 5.7586 | 0.0 | 91.47 Neigh | 0.0047109 | 0.0047109 | 0.0047109 | 0.0 | 0.07 Comm | 0.095236 | 0.095236 | 0.095236 | 0.0 | 1.51 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.02 Other | | 0.4359 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402650 -3.228231 -3.228231 3.4250991 -2.4160871 3.0916945 9.59969 -3.228231 0 1402700 -3.2282696 -3.2282696 0.53243154 0.56465733 0.53637982 0.49625746 -3.2282696 0 1402800 -3.228271 -3.228271 -0.01396345 -0.039195329 -0.055346876 0.052651857 -3.228271 0 1402900 -3.2282711 -3.2282711 -0.035618651 -0.021869513 -0.0059076518 -0.079078788 -3.2282711 0 1403000 -3.2282711 -3.2282711 0.010635495 0.020431278 0.015124763 -0.0036495556 -3.2282711 0 1403100 -3.2282711 -3.2282711 -0.00082762542 -0.001209724 -0.0014200071 0.00014685487 -3.2282711 0 1403200 -3.2282711 -3.2282711 -0.00017301281 -0.00096591707 0.00046891313 -2.203448e-05 -3.2282711 0 1403300 -3.2282711 -3.2282711 2.2081306e-06 -1.6471053e-05 3.2403061e-06 1.9855138e-05 -3.2282711 0 1403329 -3.2282711 -3.2282711 -1.1830148e-06 -4.6253682e-06 6.2490834e-06 -5.1727597e-06 -3.2282711 0 Loop time of 7.57047 on 1 procs for 679 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 = -3.2282309738 -3.22827108834 -3.22827108834 Force two-norm initial, final = 0.0154095 1.51111e-08 Force max component initial, final = 0.0138281 9.00312e-09 Final line search alpha, max atom move = 0.5 4.50156e-09 Iterations, force evaluations = 679 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7025 | 6.7025 | 6.7025 | 0.0 | 88.53 Neigh | 0.019367 | 0.019367 | 0.019367 | 0.0 | 0.26 Comm | 0.29982 | 0.29982 | 0.29982 | 0.0 | 3.96 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.034176 | 0.034176 | 0.034176 | 0.0 | 0.45 Other | | 0.5143 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24994 ave 24994 max 24994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24994 Ave neighs/atom = 215.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403329 -3.2275223 -3.2275223 2.4190995 -1.5982851 2.0816354 6.7739484 -3.2275223 0 1403400 -3.2275424 -3.2275424 -0.12546612 -0.21258092 -0.07741697 -0.086400469 -3.2275424 0 1403500 -3.2275425 -3.2275425 -0.040714668 -0.088474233 0.0098392455 -0.043509016 -3.2275425 0 1403600 -3.2275425 -3.2275425 0.00016170359 6.0957939e-05 0.00028153767 0.00014261517 -3.2275425 0 1403682 -3.2275425 -3.2275425 -3.5651125e-06 -2.1736554e-05 1.5185099e-05 -4.1438825e-06 -3.2275425 0 Loop time of 3.96224 on 1 procs for 353 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 = -3.22752233109 -3.22754252252 -3.22754252252 Force two-norm initial, final = 0.0107985 5.05447e-08 Force max component initial, final = 0.00975959 3.13225e-08 Final line search alpha, max atom move = 0.5 1.56612e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5287 | 3.5287 | 3.5287 | 0.0 | 89.06 Neigh | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.04 Comm | 0.1726 | 0.1726 | 0.1726 | 0.0 | 4.36 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.02 Other | | 0.2584 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403682 -3.2271386 -3.2271386 1.3262274 -0.81745359 1.1053143 3.6908213 -3.2271386 0 1403700 -3.2271435 -3.2271435 -0.05655972 0.44594314 0.16108277 -0.77670508 -3.2271435 0 1403800 -3.2271445 -3.2271445 -0.19708942 -0.13042407 -0.12654172 -0.33430247 -3.2271445 0 1403900 -3.2271446 -3.2271446 -0.044012593 -0.066695889 -0.053921866 -0.011420025 -3.2271446 0 1404000 -3.2271446 -3.2271446 -0.0017761094 -0.0070697307 -0.0072431408 0.0089845433 -3.2271446 0 1404100 -3.2271446 -3.2271446 -0.006597494 -0.0062468086 -0.00036410277 -0.013181571 -3.2271446 0 1404200 -3.2271446 -3.2271446 4.6093938e-06 -0.0013895271 0.00035600995 0.0010473454 -3.2271446 0 1404300 -3.2271446 -3.2271446 4.9582102e-06 1.5449387e-05 1.0478241e-05 -1.1052998e-05 -3.2271446 0 1404307 -3.2271446 -3.2271446 -2.9103161e-06 3.6138045e-07 2.0138746e-06 -1.1106203e-05 -3.2271446 0 Loop time of 6.93421 on 1 procs for 625 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22713855472 -3.22714463447 -3.22714463447 Force two-norm initial, final = 0.00585627 2.03946e-08 Force max component initial, final = 0.00531831 1.60034e-08 Final line search alpha, max atom move = 1 1.60034e-08 Iterations, force evaluations = 625 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3073 | 6.3073 | 6.3073 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13326 | 0.13326 | 0.13326 | 0.0 | 1.92 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.02 Other | | 0.4919 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404307 -3.2270878 -3.2270878 0.19126838 -0.10983286 0.16474597 0.51889202 -3.2270878 0 1404400 -3.2270879 -3.2270879 -0.021801635 -0.021806164 -0.012242397 -0.031356345 -3.2270879 0 1404500 -3.2270879 -3.2270879 0.0050427595 0.0040057654 0.0054127597 0.0057097535 -3.2270879 0 1404600 -3.2270879 -3.2270879 -0.0019827484 -0.0011824877 -0.0028261827 -0.0019395748 -3.2270879 0 1404665 -3.2270879 -3.2270879 8.6917625e-07 -1.0595842e-05 -1.4533145e-05 2.7736516e-05 -3.2270879 0 Loop time of 4.01978 on 1 procs for 358 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22708778919 -3.22708791663 -3.22708791663 Force two-norm initial, final = 0.00082737 1.76822e-07 Force max component initial, final = 0.000747758 3.99701e-08 Final line search alpha, max atom move = 0.5 1.99851e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5505 | 3.5505 | 3.5505 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11679 | 0.11679 | 0.11679 | 0.0 | 2.91 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.017149 | 0.017149 | 0.017149 | 0.0 | 0.43 Other | | 0.3353 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404665 -3.2273707 -3.2273707 -0.91497117 0.58007715 -0.74542979 -2.5795609 -3.2273707 0 1404700 -3.2273737 -3.2273737 0.062060481 0.082792267 0.041254526 0.062134651 -3.2273737 0 1404800 -3.2273738 -3.2273738 0.00092919916 0.0080730801 -0.0017628467 -0.0035226359 -3.2273738 0 1404900 -3.2273738 -3.2273738 -2.9991692e-05 -1.1419927e-05 0.00011088126 -0.00018943641 -3.2273738 0 1405000 -3.2273738 -3.2273738 -9.9934067e-07 -1.2632217e-06 -7.3576547e-07 -9.9903481e-07 -3.2273738 0 1405020 -3.2273738 -3.2273738 5.3281068e-10 -3.3424163e-08 -6.1175108e-09 4.1140105e-08 -3.2273738 0 Loop time of 3.97878 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 = -3.22737073474 -3.22737377598 -3.22737377598 Force two-norm initial, final = 0.00408346 8.83118e-10 Force max component initial, final = 0.00371736 2.0783e-10 Final line search alpha, max atom move = 0.5 1.03915e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5702 | 3.5702 | 3.5702 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12405 | 0.12405 | 0.12405 | 0.0 | 3.12 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.02 Other | | 0.2835 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24963 ave 24963 max 24963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24963 Ave neighs/atom = 215.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405020 -3.227981 -3.227981 -1.9782909 1.2589069 -1.6442303 -5.5495493 -3.227981 0 1405100 -3.2279952 -3.2279952 -0.0049754671 0.062652382 0.17539717 -0.25297595 -3.2279952 0 1405200 -3.2279952 -3.2279952 -0.0040095748 -0.002847345 -0.0021137263 -0.0070676532 -3.2279952 0 1405300 -3.2279952 -3.2279952 -9.7638356e-05 -1.1961671e-05 0.00014384723 -0.00042480062 -3.2279952 0 1405374 -3.2279952 -3.2279952 -1.1706752e-06 1.6259994e-05 -2.7898701e-05 8.1266805e-06 -3.2279952 0 Loop time of 3.9605 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 = -3.22798099963 -3.22799523831 -3.22799523831 Force two-norm initial, final = 0.00880343 5.43944e-08 Force max component initial, final = 0.00799692 4.01978e-08 Final line search alpha, max atom move = 0.5 2.00989e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5755 | 3.5755 | 3.5755 | 0.0 | 90.28 Neigh | 0.0015888 | 0.0015888 | 0.0015888 | 0.0 | 0.04 Comm | 0.035809 | 0.035809 | 0.035809 | 0.0 | 0.90 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.02 Other | | 0.3466 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24979 ave 24979 max 24979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24979 Ave neighs/atom = 215.336 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405374 -3.2289005 -3.2289005 -2.9366775 1.976032 -2.5479991 -8.2380655 -3.2289005 0 1405400 -3.2289279 -3.2289279 0.061416437 0.66030761 -0.0017775232 -0.47428078 -3.2289279 0 1405500 -3.2289317 -3.2289317 0.30498246 0.13035814 0.25082424 0.53376499 -3.2289317 0 1405600 -3.2289322 -3.2289322 -0.0058539642 -0.081346681 -0.036332733 0.10011752 -3.2289322 0 1405700 -3.2289323 -3.2289323 -0.036228567 -0.045211633 -0.01759921 -0.045874857 -3.2289323 0 1405800 -3.2289323 -3.2289323 -0.010274697 -0.013068203 -0.010458719 -0.0072971682 -3.2289323 0 1405900 -3.2289323 -3.2289323 -0.0093360727 -0.0056656125 -0.016135478 -0.0062071272 -3.2289323 0 1406000 -3.2289323 -3.2289323 -0.00074190205 -0.0013251784 -0.00078392122 -0.00011660653 -3.2289323 0 1406032 -3.2289323 -3.2289323 0.00013482682 0.00012594634 9.1136054e-05 0.00018739808 -3.2289323 0 Loop time of 7.43162 on 1 procs for 658 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 = -3.22890050918 -3.22893228585 -3.22893228585 Force two-norm initial, final = 0.0131433 3.60073e-07 Force max component initial, final = 0.0118697 2.70016e-07 Final line search alpha, max atom move = 1 2.70016e-07 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7306 | 6.7306 | 6.7306 | 0.0 | 90.57 Neigh | 0.0097649 | 0.0097649 | 0.0097649 | 0.0 | 0.13 Comm | 0.16585 | 0.16585 | 0.16585 | 0.0 | 2.23 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0015533 | 0.0015533 | 0.0015533 | 0.0 | 0.02 Other | | 0.5236 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24977 ave 24977 max 24977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24977 Ave neighs/atom = 215.319 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406032 -3.2300902 -3.2300902 -3.7075802 2.7176543 -3.4220594 -10.418335 -3.2300902 0 1406100 -3.2301391 -3.2301391 -0.27921423 -0.68574056 -0.20289134 0.05098922 -3.2301391 0 1406200 -3.2301415 -3.2301415 -0.35882219 -0.26689576 -0.39354332 -0.41602749 -3.2301415 0 1406300 -3.2301418 -3.2301418 -0.049811629 -0.027168991 -0.080649676 -0.041616222 -3.2301418 0 1406400 -3.2301418 -3.2301418 -0.010689944 0.02454782 -0.0017273708 -0.054890282 -3.2301418 0 1406500 -3.2301418 -3.2301418 0.016053055 0.016533056 0.014053986 0.017572122 -3.2301418 0 1406600 -3.2301418 -3.2301418 -0.0098646576 -0.016746307 -0.0013683766 -0.011479289 -3.2301418 0 1406700 -3.2301418 -3.2301418 0.0020644822 0.0035290775 -0.0022099269 0.0048742959 -3.2301418 0 1406800 -3.2301418 -3.2301418 0.00095070768 -0.00028116422 0.0014182678 0.0017150195 -3.2301418 0 1406900 -3.2301418 -3.2301418 -0.00040601203 -0.0002163264 -0.00051364627 -0.0004880634 -3.2301418 0 1407000 -3.2301418 -3.2301418 4.1780255e-05 4.2433783e-05 7.1855797e-05 1.1051183e-05 -3.2301418 0 1407089 -3.2301418 -3.2301418 1.0780905e-08 -2.3763606e-06 2.7151695e-07 2.1371864e-06 -3.2301418 0 Loop time of 11.8641 on 1 procs for 1057 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 = -3.2300901788 -3.23014181137 -3.23014181137 Force two-norm initial, final = 0.0167782 3.71886e-08 Force max component initial, final = 0.0150084 7.76031e-09 Final line search alpha, max atom move = 0.5 3.88016e-09 Iterations, force evaluations = 1057 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.7 | 10.7 | 10.7 | 0.0 | 90.19 Neigh | 0.01944 | 0.01944 | 0.01944 | 0.0 | 0.16 Comm | 0.23306 | 0.23306 | 0.23306 | 0.0 | 1.96 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0030744 | 0.0030744 | 0.0030744 | 0.0 | 0.03 Other | | 0.9083 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407089 -3.2314732 -3.2314732 -4.1868267 3.5242536 -4.2754598 -11.809274 -3.2314732 0 1407100 -3.2315273 -3.2315273 2.7714117 -0.43747444 2.6134259 6.1382837 -3.2315273 0 1407200 -3.2315381 -3.2315381 -0.40615155 0.041387488 -0.75503531 -0.50480683 -3.2315381 0 1407300 -3.2315403 -3.2315403 0.10463524 0.032041622 0.29943027 -0.017566186 -3.2315403 0 1407400 -3.2315405 -3.2315405 -0.024682671 -0.062646772 -0.082631796 0.071230554 -3.2315405 0 1407500 -3.2315405 -3.2315405 -0.010771252 -0.043601266 -0.007754334 0.019041843 -3.2315405 0 1407600 -3.2315406 -3.2315406 -0.001044551 0.0064867771 0.0023797087 -0.012000139 -3.2315406 0 1407700 -3.2315406 -3.2315406 0.0013782247 0.00097338344 0.001322579 0.0018387116 -3.2315406 0 1407771 -3.2315406 -3.2315406 0.00024358908 0.00026700731 9.9058303e-05 0.00036470162 -3.2315406 0 Loop time of 7.62401 on 1 procs for 682 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 = -3.23147322322 -3.2315405524 -3.2315405524 Force two-norm initial, final = 0.019356 7.24212e-07 Force max component initial, final = 0.0170084 5.25293e-07 Final line search alpha, max atom move = 1 5.25293e-07 Iterations, force evaluations = 682 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8525 | 6.8525 | 6.8525 | 0.0 | 89.88 Neigh | 0.055131 | 0.055131 | 0.055131 | 0.0 | 0.72 Comm | 0.17411 | 0.17411 | 0.17411 | 0.0 | 2.28 Output | 0.016517 | 0.016517 | 0.016517 | 0.0 | 0.22 Modify | 0.0014775 | 0.0014775 | 0.0014775 | 0.0 | 0.02 Other | | 0.5243 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407771 -3.2329126 -3.2329126 -4.2390949 4.3374681 -5.0565864 -11.998166 -3.2329126 0 1407800 -3.232976 -3.232976 -0.65732053 -0.29717776 -1.9745803 0.29979646 -3.232976 0 1407900 -3.2329822 -3.2329822 0.02967256 0.432662 0.10899359 -0.45263791 -3.2329822 0 1408000 -3.232983 -3.232983 0.0021049206 -0.039374942 0.016568112 0.029121591 -3.232983 0 1408100 -3.232983 -3.232983 -0.011114274 0.030174144 -0.025276393 -0.038240574 -3.232983 0 1408200 -3.232983 -3.232983 -0.068847421 -0.066840823 -0.077866898 -0.061834542 -3.232983 0 1408300 -3.232983 -3.232983 0.0031248385 0.0053078012 0.0041272498 -6.0535388e-05 -3.232983 0 1408400 -3.232983 -3.232983 -3.7393738e-06 -6.3368115e-06 -4.7282111e-06 -1.530989e-07 -3.232983 0 1408484 -3.232983 -3.232983 -1.0940555e-09 -1.9233997e-08 -2.0789342e-08 3.6741173e-08 -3.232983 0 Loop time of 8.07047 on 1 procs for 713 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 = -3.23291263985 -3.23298299891 -3.23298299891 Force two-norm initial, final = 0.0203276 1.59766e-10 Force max component initial, final = 0.0172763 5.29074e-11 Final line search alpha, max atom move = 0.5 2.64537e-11 Iterations, force evaluations = 713 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1476 | 7.1476 | 7.1476 | 0.0 | 88.56 Neigh | 0.006222 | 0.006222 | 0.006222 | 0.0 | 0.08 Comm | 0.22424 | 0.22424 | 0.22424 | 0.0 | 2.78 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.018067 | 0.018067 | 0.018067 | 0.0 | 0.22 Other | | 0.6741 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408484 -3.2341893 -3.2341893 -3.6351078 5.1482114 -5.6585152 -10.39502 -3.2341893 0 1408500 -3.234234 -3.234234 -1.711161 -1.4389484 -1.2365707 -2.457964 -3.234234 0 1408600 -3.2342415 -3.2342415 -0.10178562 -0.66485825 0.33679674 0.022704637 -3.2342415 0 1408700 -3.2342429 -3.2342429 0.13914154 0.21301217 -0.034404105 0.23881654 -3.2342429 0 1408800 -3.2342429 -3.2342429 0.013847606 0.036955341 0.034927967 -0.030340492 -3.2342429 0 1408900 -3.234243 -3.234243 -0.0041801899 -0.0016893072 0.0020274158 -0.012878678 -3.234243 0 1409000 -3.234243 -3.234243 0.0022224287 -0.012859628 -0.001340089 0.020867003 -3.234243 0 1409100 -3.234243 -3.234243 -0.00011148863 0.0010156319 0.0018136713 -0.0031637691 -3.234243 0 1409200 -3.234243 -3.234243 0.004335486 0.0014331901 0.0072134399 0.0043598282 -3.234243 0 1409300 -3.234243 -3.234243 -0.0023992323 -0.0032202917 -0.0039958412 1.8436116e-05 -3.234243 0 1409400 -3.234243 -3.234243 -0.00048917164 -0.000235074 -0.00029569863 -0.00093674228 -3.234243 0 1409500 -3.234243 -3.234243 8.1347095e-05 0.00025271048 0.00017028088 -0.00017895008 -3.234243 0 1409556 -3.234243 -3.234243 -1.4326851e-05 4.6355811e-05 -1.0348275e-05 -7.898809e-05 -3.234243 0 Loop time of 6.23344 on 1 procs for 1072 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2341893406 -3.23424296457 -3.23424296457 Force two-norm initial, final = 0.0190408 1.53229e-07 Force max component initial, final = 0.0149643 1.13716e-07 Final line search alpha, max atom move = 0.5 5.68581e-08 Iterations, force evaluations = 1072 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6368 | 5.6368 | 5.6368 | 0.0 | 90.43 Neigh | 0.0047588 | 0.0047588 | 0.0047588 | 0.0 | 0.08 Comm | 0.21828 | 0.21828 | 0.21828 | 0.0 | 3.50 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.01 Modify | 0.0023594 | 0.0023594 | 0.0023594 | 0.0 | 0.04 Other | | 0.3708 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 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 : 1409556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409556 -3.2349985 -3.2349985 -2.2058418 5.786095 -5.9517671 -6.4518534 -3.2349985 0 1409600 -3.2350198 -3.2350198 0.049225333 0.172001 -0.021829749 -0.0024952493 -3.2350198 0 1409700 -3.2350203 -3.2350203 0.0036174056 0.0075030068 0.0026923917 0.00065681819 -3.2350203 0 1409800 -3.2350203 -3.2350203 9.1474438e-05 -2.9672345e-05 0.0001259013 0.00017819436 -3.2350203 0 1409900 -3.2350203 -3.2350203 5.2876167e-05 0.00014081892 -7.7833553e-06 2.5592936e-05 -3.2350203 0 1409909 -3.2350203 -3.2350203 4.0096603e-07 2.0047359e-06 9.5000207e-07 -1.7518399e-06 -3.2350203 0 Loop time of 0.750272 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 = -3.23499849429 -3.23502033266 -3.23502033266 Force two-norm initial, final = 0.0153538 1.3724e-08 Force max component initial, final = 0.00928605 2.88433e-09 Final line search alpha, max atom move = 0.5 1.44217e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67829 | 0.67829 | 0.67829 | 0.0 | 90.41 Neigh | 0.0031304 | 0.0031304 | 0.0031304 | 0.0 | 0.42 Comm | 0.017394 | 0.017394 | 0.017394 | 0.0 | 2.32 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.09 Other | | 0.05062 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409909 -3.2350048 -3.2350048 0.12267325 6.0757016 -5.7905949 0.082913039 -3.2350048 0 1410000 -3.2350067 -3.2350067 -0.0013146349 -0.00038044307 -0.0015504694 -0.0020129922 -3.2350067 0 1410100 -3.2350067 -3.2350067 -0.00015231392 -0.00023515206 -1.5126906e-05 -0.00020666279 -3.2350067 0 1410127 -3.2350067 -3.2350067 3.2420716e-05 6.2819396e-05 -1.4617085e-05 4.9059836e-05 -3.2350067 0 Loop time of 0.462475 on 1 procs for 218 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 = -3.23500475044 -3.23500666674 -3.23500666674 Force two-norm initial, final = 0.0120794 1.18558e-07 Force max component initial, final = 0.00874364 9.03844e-08 Final line search alpha, max atom move = 1 9.03844e-08 Iterations, force evaluations = 218 435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41957 | 0.41957 | 0.41957 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010727 | 0.010727 | 0.010727 | 0.0 | 2.32 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.10 Other | | 0.03166 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410127 -3.2339755 -3.2339755 3.1215998 5.8132303 -5.104215 8.655784 -3.2339755 0 1410200 -3.2340096 -3.2340096 0.046098856 0.14959241 -0.070243724 0.058947885 -3.2340096 0 1410300 -3.2340101 -3.2340101 0.032957237 0.016019592 0.074669451 0.0081826693 -3.2340101 0 1410400 -3.2340102 -3.2340102 0.022013973 0.0047898636 0.038260992 0.022991065 -3.2340102 0 1410500 -3.2340102 -3.2340102 -0.00083969832 -0.0036902657 -0.0036548877 0.0048260584 -3.2340102 0 1410600 -3.2340102 -3.2340102 -0.0022955777 -0.0018218146 -0.0016428268 -0.0034220918 -3.2340102 0 1410700 -3.2340102 -3.2340102 0.00017472311 0.00032990108 0.00033442106 -0.00014015282 -3.2340102 0 1410745 -3.2340102 -3.2340102 -1.2766821e-05 -0.00010303377 -0.00013662627 0.00020135958 -3.2340102 0 Loop time of 1.31253 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23397553642 -3.23401021152 -3.23401021152 Force two-norm initial, final = 0.0170702 4.00342e-07 Force max component initial, final = 0.0124568 2.89767e-07 Final line search alpha, max atom move = 1 2.89767e-07 Iterations, force evaluations = 618 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1908 | 1.1908 | 1.1908 | 0.0 | 90.73 Neigh | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 0.12 Comm | 0.029955 | 0.029955 | 0.029955 | 0.0 | 2.28 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.09 Other | | 0.08878 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410745 -3.2319329 -3.2319329 6.2113019 4.9369817 -4.0006432 17.697567 -3.2319329 0 1410800 -3.2320636 -3.2320636 0.51174908 0.46128687 0.45895998 0.61500038 -3.2320636 0 1410900 -3.2320673 -3.2320673 -0.1110436 -0.13782718 -0.1400309 -0.055272726 -3.2320673 0 1411000 -3.2320674 -3.2320674 -0.0082999714 -0.00082844055 0.00018379047 -0.024255264 -3.2320674 0 1411100 -3.2320674 -3.2320674 -0.0024819537 0.0025664677 -0.0076872161 -0.0023251127 -3.2320674 0 1411200 -3.2320674 -3.2320674 0.00090552033 0.00042929356 0.0013639498 0.00092331767 -3.2320674 0 1411300 -3.2320674 -3.2320674 -0.00014238012 6.8331666e-05 -0.00032206538 -0.00017340665 -3.2320674 0 1411358 -3.2320674 -3.2320674 -0.00014896782 -6.3414875e-05 -0.00023051362 -0.00015297498 -3.2320674 0 Loop time of 1.3855 on 1 procs for 613 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 = -3.23193290012 -3.23206741075 -3.23206741075 Force two-norm initial, final = 0.0279898 4.12927e-07 Force max component initial, final = 0.0254729 3.31937e-07 Final line search alpha, max atom move = 1 3.31937e-07 Iterations, force evaluations = 613 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2428 | 1.2428 | 1.2428 | 0.0 | 89.70 Neigh | 0.0062454 | 0.0062454 | 0.0062454 | 0.0 | 0.45 Comm | 0.030141 | 0.030141 | 0.030141 | 0.0 | 2.18 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.09 Other | | 0.1049 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 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 : 1411358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411358 -3.2291717 -3.2291717 8.6934389 3.5831613 -2.7641497 25.261305 -3.2291717 0 1411400 -3.229425 -3.229425 0.40728843 -0.19663252 1.6535136 -0.23501575 -3.229425 0 1411500 -3.2294321 -3.2294321 -0.32272672 -0.17641582 -0.30095883 -0.49080552 -3.2294321 0 1411600 -3.229433 -3.229433 -0.073229487 0.1926374 0.039337305 -0.45166316 -3.229433 0 1411700 -3.2294333 -3.2294333 0.038491427 0.033000466 0.11666559 -0.034191778 -3.2294333 0 1411800 -3.2294334 -3.2294334 0.020364706 0.025050442 0.023100189 0.012943486 -3.2294334 0 1411900 -3.2294334 -3.2294334 3.5188542e-05 6.6436056e-05 9.1419275e-05 -5.2289705e-05 -3.2294334 0 1412000 -3.2294334 -3.2294334 -9.656727e-06 -3.5804401e-06 -6.1835016e-06 -1.9206239e-05 -3.2294334 0 1412062 -3.2294334 -3.2294334 -8.7559566e-08 -2.741516e-07 -3.0330749e-07 3.1478039e-07 -3.2294334 0 Loop time of 2.04716 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 = -3.22917169415 -3.22943344897 -3.22943344897 Force two-norm initial, final = 0.0383004 1.13971e-09 Force max component initial, final = 0.0363711 4.53168e-10 Final line search alpha, max atom move = 0.5 2.26584e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8502 | 1.8502 | 1.8502 | 0.0 | 90.38 Neigh | 0.0063143 | 0.0063143 | 0.0063143 | 0.0 | 0.31 Comm | 0.051858 | 0.051858 | 0.051858 | 0.0 | 2.53 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 0.07 Other | | 0.1371 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 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 : 1412062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412062 -3.2261001 -3.2261001 10.165895 2.1319106 -1.650679 30.016452 -3.2261001 0 1412100 -3.2264418 -3.2264418 0.8080815 0.74463608 0.75826 0.92134843 -3.2264418 0 1412200 -3.2264567 -3.2264567 -0.15248772 -0.38706725 0.20617661 -0.27657252 -3.2264567 0 1412300 -3.2264574 -3.2264574 -0.020638479 -0.10442084 0.012656136 0.029849267 -3.2264574 0 1412400 -3.2264574 -3.2264574 0.053622231 0.06884807 0.061461263 0.030557361 -3.2264574 0 1412500 -3.2264574 -3.2264574 -0.011307651 -0.037014144 -0.019236057 0.022327247 -3.2264574 0 1412600 -3.2264574 -3.2264574 -0.0020637495 -0.0016887576 -0.002087814 -0.0024146768 -3.2264574 0 1412608 -3.2264574 -3.2264574 -0.00012251989 -0.00034176365 -0.00021938354 0.00019358752 -3.2264574 0 Loop time of 1.58082 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22610009022 -3.22645744298 -3.22645744298 Force two-norm initial, final = 0.0449875 7.0418e-07 Force max component initial, final = 0.043237 4.92618e-07 Final line search alpha, max atom move = 1 4.92618e-07 Iterations, force evaluations = 546 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4425 | 1.4425 | 1.4425 | 0.0 | 91.25 Neigh | 0.0061648 | 0.0061648 | 0.0061648 | 0.0 | 0.39 Comm | 0.027337 | 0.027337 | 0.027337 | 0.0 | 1.73 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.07 Other | | 0.1035 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 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 : 1412608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412608 -3.2230587 -3.2230587 10.585982 0.84762223 -0.81826083 31.728584 -3.2230587 0 1412700 -3.2234495 -3.2234495 0.3981548 -0.13581378 0.57844119 0.75183698 -3.2234495 0 1412800 -3.2234499 -3.2234499 0.0042401675 -0.093283549 0.061121236 0.044882816 -3.2234499 0 1412900 -3.2234501 -3.2234501 -0.010509959 0.061498201 0.01071104 -0.10373912 -3.2234501 0 1413000 -3.2234501 -3.2234501 -0.032714716 -0.02883022 -0.0284769 -0.040837028 -3.2234501 0 1413100 -3.2234501 -3.2234501 -0.001721563 -0.011013349 -0.010050578 0.015899238 -3.2234501 0 1413200 -3.2234501 -3.2234501 0.008475669 0.0074629957 0.0080126162 0.009951395 -3.2234501 0 1413300 -3.2234501 -3.2234501 0.00052757313 0.0040828664 0.0047264113 -0.0072265583 -3.2234501 0 1413400 -3.2234501 -3.2234501 -0.00017070296 -7.7757093e-05 -0.00046880852 3.4456732e-05 -3.2234501 0 1413429 -3.2234501 -3.2234501 6.8001433e-05 -4.3071935e-05 8.1518946e-05 0.00016555729 -3.2234501 0 Loop time of 3.1252 on 1 procs for 821 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 = -3.2230587294 -3.22345012567 -3.22345012567 Force two-norm initial, final = 0.047378 4.181e-07 Force max component initial, final = 0.0457284 2.3859e-07 Final line search alpha, max atom move = 1 2.3859e-07 Iterations, force evaluations = 821 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7945 | 2.7945 | 2.7945 | 0.0 | 89.42 Neigh | 0.0053849 | 0.0053849 | 0.0053849 | 0.0 | 0.17 Comm | 0.08571 | 0.08571 | 0.08571 | 0.0 | 2.74 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.01 Modify | 0.0016651 | 0.0016651 | 0.0016651 | 0.0 | 0.05 Other | | 0.2376 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 1413429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413429 -3.2202522 -3.2202522 10.220462 -0.090921353 -0.27036246 31.022668 -3.2202522 0 1413500 -3.2206063 -3.2206063 -1.2756471 -1.0541143 -0.8666321 -1.906195 -3.2206063 0 1413600 -3.2206229 -3.2206229 0.10793551 0.11002108 0.16302127 0.050764165 -3.2206229 0 1413700 -3.2206233 -3.2206233 0.045075026 0.036116585 0.063899589 0.035208905 -3.2206233 0 1413800 -3.2206234 -3.2206234 -0.011330543 0.012605093 -0.038972685 -0.0076240379 -3.2206234 0 1413900 -3.2206235 -3.2206235 -0.034762088 -0.0026955373 -0.078438777 -0.02315195 -3.2206235 0 1414000 -3.2206235 -3.2206235 0.00049805997 0.00020010856 0.0007827764 0.00051129493 -3.2206235 0 1414100 -3.2206235 -3.2206235 -5.5757111e-06 1.0466529e-05 -7.438295e-06 -1.9755367e-05 -3.2206235 0 1414143 -3.2206235 -3.2206235 1.1203112e-08 1.5335718e-07 6.0685513e-08 -1.8043336e-07 -3.2206235 0 Loop time of 3.74436 on 1 procs for 714 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22025222119 -3.22062345785 -3.22062345785 Force two-norm initial, final = 0.04627 2.46724e-09 Force max component initial, final = 0.0447382 5.01177e-10 Final line search alpha, max atom move = 0.5 2.50589e-10 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.434 | 3.434 | 3.434 | 0.0 | 91.71 Neigh | 0.011212 | 0.011212 | 0.011212 | 0.0 | 0.30 Comm | 0.08531 | 0.08531 | 0.08531 | 0.0 | 2.28 Output | 0.012482 | 0.012482 | 0.012482 | 0.0 | 0.33 Modify | 0.0015178 | 0.0015178 | 0.0015178 | 0.0 | 0.04 Other | | 0.1998 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414143 -3.217774 -3.217774 9.3664398 -0.68016098 0.053584104 28.725896 -3.217774 0 1414200 -3.2180833 -3.2180833 0.31218253 0.32066012 0.26759077 0.3482967 -3.2180833 0 1414300 -3.2180904 -3.2180904 0.11474007 -0.30806175 0.50997777 0.14230419 -3.2180904 0 1414400 -3.2180923 -3.2180923 -0.051797795 -0.11838264 -0.069625361 0.032614615 -3.2180923 0 1414500 -3.2180929 -3.2180929 -0.053472646 0.016914913 0.052860611 -0.23019346 -3.2180929 0 1414600 -3.2180931 -3.2180931 -0.010790277 -0.0099455214 -0.011154353 -0.011270957 -3.2180931 0 1414700 -3.2180931 -3.2180931 -0.00021665244 -0.00029409414 -0.00024359877 -0.00011226441 -3.2180931 0 1414800 -3.2180931 -3.2180931 -5.422027e-07 -1.355732e-06 -1.3514409e-06 1.0805647e-06 -3.2180931 0 1414849 -3.2180931 -3.2180931 -7.847295e-10 5.3153102e-09 -4.09569e-09 -3.5738087e-09 -3.2180931 0 Loop time of 7.89019 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 = -3.21777403352 -3.21809312001 -3.21809312001 Force two-norm initial, final = 0.0428337 1.06346e-09 Force max component initial, final = 0.0414517 1.90539e-10 Final line search alpha, max atom move = 0.5 9.52694e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1613 | 7.1613 | 7.1613 | 0.0 | 90.76 Neigh | 0.019783 | 0.019783 | 0.019783 | 0.0 | 0.25 Comm | 0.23596 | 0.23596 | 0.23596 | 0.0 | 2.99 Output | 0.016543 | 0.016543 | 0.016543 | 0.0 | 0.21 Modify | 0.001636 | 0.001636 | 0.001636 | 0.0 | 0.02 Other | | 0.455 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414849 -3.215651 -3.215651 8.2614022 -0.978594 0.20898483 25.553816 -3.215651 0 1414900 -3.2158987 -3.2158987 0.44870487 -0.79999456 0.72584224 1.420267 -3.2158987 0 1415000 -3.2159053 -3.2159053 0.019157957 -0.17892908 -0.018886837 0.25528979 -3.2159053 0 1415100 -3.2159056 -3.2159056 -0.00097269925 -0.05562064 0.020673394 0.032029149 -3.2159056 0 1415200 -3.2159057 -3.2159057 0.0098245916 0.026894605 0.0093249832 -0.0067458134 -3.2159057 0 1415300 -3.2159057 -3.2159057 0.00062180217 -0.01047594 0.0089588555 0.0033824906 -3.2159057 0 1415400 -3.2159057 -3.2159057 -0.00035410825 0.00061928142 0.00082113104 -0.0025027372 -3.2159057 0 1415500 -3.2159057 -3.2159057 5.1952096e-06 8.6852667e-06 -1.6358577e-05 2.3258939e-05 -3.2159057 0 1415600 -3.2159057 -3.2159057 -6.672681e-06 -1.4459316e-06 -8.5306038e-06 -1.0041508e-05 -3.2159057 0 1415700 -3.2159057 -3.2159057 -1.1913073e-05 -7.4348388e-06 -1.2700138e-05 -1.5604243e-05 -3.2159057 0 1415738 -3.2159057 -3.2159057 2.8022099e-06 4.9937069e-08 6.3578432e-06 1.9988495e-06 -3.2159057 0 Loop time of 9.87972 on 1 procs for 889 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 = -3.21565099738 -3.21590568742 -3.21590568742 Force two-norm initial, final = 0.0381063 9.67997e-09 Force max component initial, final = 0.0368965 9.18445e-09 Final line search alpha, max atom move = 1 9.18445e-09 Iterations, force evaluations = 889 1773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9898 | 8.9898 | 8.9898 | 0.0 | 90.99 Neigh | 0.021037 | 0.021037 | 0.021037 | 0.0 | 0.21 Comm | 0.19384 | 0.19384 | 0.19384 | 0.0 | 1.96 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.00 Modify | 0.0019472 | 0.0019472 | 0.0019472 | 0.0 | 0.02 Other | | 0.6728 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 1415738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415738 -3.213875 -3.213875 7.0654568 -1.0862926 0.27116715 22.011496 -3.213875 0 1415800 -3.2140613 -3.2140613 -0.42298257 0.093902594 0.017156343 -1.3800067 -3.2140613 0 1415900 -3.214066 -3.214066 0.14126482 0.20060671 0.099823393 0.12336437 -3.214066 0 1416000 -3.2140662 -3.2140662 -0.040659473 -0.054189254 -0.039295796 -0.028493369 -3.2140662 0 1416100 -3.2140662 -3.2140662 0.016811917 0.014867069 0.028063658 0.0075050239 -3.2140662 0 1416200 -3.2140663 -3.2140663 -0.024236895 -0.018685971 -0.065748105 0.011723392 -3.2140663 0 1416300 -3.2140663 -3.2140663 -7.6785079e-05 0.0010512311 -0.00071864235 -0.000562944 -3.2140663 0 1416400 -3.2140663 -3.2140663 0.0004076615 0.00040167224 0.00030291402 0.00051839823 -3.2140663 0 1416449 -3.2140663 -3.2140663 -7.4823312e-07 1.6426594e-07 -3.3361006e-06 9.2713532e-07 -3.2140663 0 Loop time of 7.92363 on 1 procs for 711 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 = -3.21387501297 -3.21406626943 -3.21406626943 Force two-norm initial, final = 0.0328292 1.49409e-07 Force max component initial, final = 0.0317996 3.20745e-08 Final line search alpha, max atom move = 0.5 1.60373e-08 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0907 | 7.0907 | 7.0907 | 0.0 | 89.49 Neigh | 0.036409 | 0.036409 | 0.036409 | 0.0 | 0.46 Comm | 0.19874 | 0.19874 | 0.19874 | 0.0 | 2.51 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.001595 | 0.001595 | 0.001595 | 0.0 | 0.02 Other | | 0.5959 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24867 ave 24867 max 24867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24867 Ave neighs/atom = 214.371 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 : 1416449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416449 -3.2124242 -3.2124242 5.8677624 -1.0464991 0.28228252 18.367504 -3.2124242 0 1416500 -3.2125565 -3.2125565 0.29739818 0.41375051 0.24274321 0.23570082 -3.2125565 0 1416600 -3.2125595 -3.2125595 0.016970504 -0.011150485 0.0093585826 0.052703416 -3.2125595 0 1416700 -3.2125595 -3.2125595 -0.044838319 -0.046202149 -0.03574162 -0.052571187 -3.2125595 0 1416800 -3.2125596 -3.2125596 -0.0051029016 -0.0045955735 -0.0052187602 -0.0054943712 -3.2125596 0 1416900 -3.2125596 -3.2125596 -0.00097289966 -0.00042777332 -0.00073009191 -0.0017608337 -3.2125596 0 1416951 -3.2125596 -3.2125596 9.7649114e-05 1.3330693e-05 -0.00016941464 0.00044903129 -3.2125596 0 Loop time of 5.59069 on 1 procs for 502 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 = -3.21242416778 -3.21255955702 -3.21255955702 Force two-norm initial, final = 0.0273996 8.36421e-07 Force max component initial, final = 0.0265484 6.4904e-07 Final line search alpha, max atom move = 1 6.4904e-07 Iterations, force evaluations = 502 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0033 | 5.0033 | 5.0033 | 0.0 | 89.49 Neigh | 0.0046868 | 0.0046868 | 0.0046868 | 0.0 | 0.08 Comm | 0.10739 | 0.10739 | 0.10739 | 0.0 | 1.92 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.02 Other | | 0.474 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416951 -3.2112734 -3.2112734 4.7071325 -0.91534899 0.24570003 14.791046 -3.2112734 0 1417000 -3.2113609 -3.2113609 -0.26087959 -0.3588816 -0.3654858 -0.058271354 -3.2113609 0 1417100 -3.2113627 -3.2113627 -0.021334208 0.0013480042 -0.1204433 0.05509267 -3.2113627 0 1417200 -3.2113627 -3.2113627 0.026581253 0.030905485 0.010066257 0.038772017 -3.2113627 0 1417300 -3.2113627 -3.2113627 -0.0023976535 -0.0030968141 -0.0024140158 -0.0016821307 -3.2113627 0 1417385 -3.2113627 -3.2113627 -2.8064199e-05 7.9644844e-05 -0.00012846537 -3.5372068e-05 -3.2113627 0 Loop time of 4.85251 on 1 procs for 434 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 = -3.21127337077 -3.21136274801 -3.21136274801 Force two-norm initial, final = 0.0220672 2.37939e-07 Force max component initial, final = 0.0213882 1.85824e-07 Final line search alpha, max atom move = 1 1.85824e-07 Iterations, force evaluations = 434 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4059 | 4.4059 | 4.4059 | 0.0 | 90.80 Neigh | 0.053646 | 0.053646 | 0.053646 | 0.0 | 1.11 Comm | 0.071124 | 0.071124 | 0.071124 | 0.0 | 1.47 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.00 Modify | 0.017166 | 0.017166 | 0.017166 | 0.0 | 0.35 Other | | 0.3045 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417385 -3.2103983 -3.2103983 3.6011578 -0.74043377 0.20485835 11.339049 -3.2103983 0 1417400 -3.2104432 -3.2104432 0.39484138 -0.077261641 0.1071097 1.1546761 -3.2104432 0 1417500 -3.2104513 -3.2104513 -0.64551344 -0.62126677 -0.51517256 -0.80010099 -3.2104513 0 1417600 -3.2104519 -3.2104519 -0.019188101 0.059419441 -4.2074875e-06 -0.11697954 -3.2104519 0 1417700 -3.210452 -3.210452 0.019602473 0.026497565 0.03968654 -0.0073766873 -3.210452 0 1417800 -3.210452 -3.210452 -0.0084908966 -0.0070862547 -0.0093525895 -0.0090338457 -3.210452 0 1417900 -3.210452 -3.210452 0.0054166353 0.0068360048 0.012156072 -0.0027421712 -3.210452 0 1418000 -3.210452 -3.210452 -0.000154256 -0.0038275237 0.0033103065 5.4449132e-05 -3.210452 0 1418079 -3.210452 -3.210452 0.00030214895 0.00020220353 0.00022407789 0.00048016543 -3.210452 0 Loop time of 7.75582 on 1 procs for 694 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 = -3.21039831648 -3.21045198264 -3.21045198264 Force two-norm initial, final = 0.0169201 8.41013e-07 Force max component initial, final = 0.0164024 6.9459e-07 Final line search alpha, max atom move = 1 6.9459e-07 Iterations, force evaluations = 694 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9938 | 6.9938 | 6.9938 | 0.0 | 90.17 Neigh | 0.0031102 | 0.0031102 | 0.0031102 | 0.0 | 0.04 Comm | 0.19874 | 0.19874 | 0.19874 | 0.0 | 2.56 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0016701 | 0.0016701 | 0.0016701 | 0.0 | 0.02 Other | | 0.5582 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418079 -3.2097788 -3.2097788 2.5484768 -0.55280871 0.14712756 8.0511115 -3.2097788 0 1418100 -3.2098028 -3.2098028 -0.090493207 -0.042203487 -0.46445638 0.23518025 -3.2098028 0 1418200 -3.2098062 -3.2098062 -0.18088642 -0.18365365 -0.21372801 -0.1452776 -3.2098062 0 1418300 -3.2098065 -3.2098065 -0.026705478 -0.046626939 0.028749286 -0.062238783 -3.2098065 0 1418400 -3.2098065 -3.2098065 0.0072943872 0.015747486 0.033806013 -0.027670338 -3.2098065 0 1418500 -3.2098065 -3.2098065 -0.0003410375 -0.00049590155 -5.2531226e-05 -0.00047467974 -3.2098065 0 1418600 -3.2098065 -3.2098065 4.1055054e-05 7.9776979e-05 1.3274545e-05 3.0113638e-05 -3.2098065 0 1418700 -3.2098065 -3.2098065 -6.490964e-06 -1.5769885e-05 -1.3469076e-05 9.7660689e-06 -3.2098065 0 1418800 -3.2098065 -3.2098065 1.0633116e-07 2.2590615e-07 2.3979464e-07 -1.467073e-07 -3.2098065 0 1418900 -3.2098065 -3.2098065 -6.4515541e-08 -1.0250015e-07 2.0624283e-07 -2.972893e-07 -3.2098065 0 1419000 -3.2098065 -3.2098065 -2.1289864e-09 -1.9255919e-09 -1.6597954e-09 -2.8015718e-09 -3.2098065 0 1419020 -3.2098065 -3.2098065 1.9816902e-09 2.3776423e-09 2.1723306e-09 1.3950977e-09 -3.2098065 0 Loop time of 10.5265 on 1 procs for 941 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 = -3.20977884878 -3.2098064634 -3.2098064634 Force two-norm initial, final = 0.0120163 5.08292e-12 Force max component initial, final = 0.0116496 3.44106e-12 Final line search alpha, max atom move = 1 3.44106e-12 Iterations, force evaluations = 941 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6518 | 9.6518 | 9.6518 | 0.0 | 91.69 Neigh | 0.019425 | 0.019425 | 0.019425 | 0.0 | 0.18 Comm | 0.23257 | 0.23257 | 0.23257 | 0.0 | 2.21 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0022986 | 0.0022986 | 0.0022986 | 0.0 | 0.02 Other | | 0.6201 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419020 -3.2093997 -3.2093997 1.5568282 -0.34324248 0.091154471 4.9225726 -3.2093997 0 1419100 -3.2094103 -3.2094103 -0.001176651 0.0025600727 -0.0099805057 0.0038904801 -3.2094103 0 1419200 -3.2094103 -3.2094103 -0.0040280546 0.0027254168 -0.0053381636 -0.0094714169 -3.2094103 0 1419300 -3.2094103 -3.2094103 -3.8183171e-05 -1.0536302e-05 1.6074044e-06 -0.00010562061 -3.2094103 0 1419375 -3.2094103 -3.2094103 -2.0833808e-09 -2.3578197e-08 1.079488e-08 6.5331752e-09 -3.2094103 0 Loop time of 3.94326 on 1 procs for 355 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 = -3.20939972645 -3.20941026527 -3.20941026527 Force two-norm initial, final = 0.00734785 3.98046e-09 Force max component initial, final = 0.00712418 9.90653e-10 Final line search alpha, max atom move = 0.5 4.95327e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5424 | 3.5424 | 3.5424 | 0.0 | 89.83 Neigh | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.04 Comm | 0.099564 | 0.099564 | 0.099564 | 0.0 | 2.52 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.02 Other | | 0.2988 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419375 -3.2092518 -3.2092518 0.6367011 -0.12633373 0.049607028 1.98683 -3.2092518 0 1419400 -3.2092532 -3.2092532 0.0063558191 -0.046434148 0.038653443 0.026848162 -3.2092532 0 1419500 -3.2092534 -3.2092534 0.031452546 0.026439292 0.042083811 0.025834534 -3.2092534 0 1419600 -3.2092534 -3.2092534 0.00034795431 0.004397931 -0.0014785968 -0.0018754712 -3.2092534 0 1419700 -3.2092534 -3.2092534 -0.0021774827 -0.0017224809 -0.0025766844 -0.0022332828 -3.2092534 0 1419767 -3.2092534 -3.2092534 0.00036548402 0.00074536329 0.00047708108 -0.00012599232 -3.2092534 0 Loop time of 4.33047 on 1 procs for 392 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 = -3.20925175042 -3.20925344835 -3.20925344835 Force two-norm initial, final = 0.00296148 1.48546e-06 Force max component initial, final = 0.0028758 1.07892e-06 Final line search alpha, max atom move = 1 1.07892e-06 Iterations, force evaluations = 392 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.904 | 3.904 | 3.904 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084908 | 0.084908 | 0.084908 | 0.0 | 1.96 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.02 Other | | 0.3405 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419767 -3.2093313 -3.2093313 -0.30337668 0.07147208 -0.021831637 -0.95977048 -3.2093313 0 1419800 -3.2093317 -3.2093317 -0.067846499 -0.17749039 -0.18053395 0.15448485 -3.2093317 0 1419900 -3.2093317 -3.2093317 -0.0055072886 -0.070725852 0.0037176288 0.050486357 -3.2093317 0 1420000 -3.2093318 -3.2093318 -6.6092166e-05 -0.0085729897 0.0048347151 0.0035399981 -3.2093318 0 1420100 -3.2093318 -3.2093318 -4.6459348e-05 -0.002438784 0.0015298839 0.00076952209 -3.2093318 0 1420200 -3.2093318 -3.2093318 -0.00016044419 -8.4966871e-05 -0.00033060816 -6.5757554e-05 -3.2093318 0 1420300 -3.2093318 -3.2093318 -3.6246614e-05 -7.8591701e-05 -3.6626899e-05 6.4787593e-06 -3.2093318 0 1420400 -3.2093318 -3.2093318 -1.8404337e-06 -3.0322069e-06 -1.2218498e-06 -1.2672446e-06 -3.2093318 0 1420471 -3.2093318 -3.2093318 8.8055504e-10 8.2775526e-10 -6.082157e-10 2.4221256e-09 -3.2093318 0 Loop time of 7.83595 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.20933134437 -3.20933175655 -3.20933175655 Force two-norm initial, final = 0.00143274 1.42069e-11 Force max component initial, final = 0.00138928 3.50604e-12 Final line search alpha, max atom move = 0.5 1.75302e-12 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0208 | 7.0208 | 7.0208 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24507 | 0.24507 | 0.24507 | 0.0 | 3.13 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.001719 | 0.001719 | 0.001719 | 0.0 | 0.02 Other | | 0.5681 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 1420471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420471 -3.2096405 -3.2096405 -1.2042201 0.26230057 -0.077302659 -3.7976582 -3.2096405 0 1420500 -3.2096464 -3.2096464 -0.086753772 -0.40134042 -0.41533109 0.5564102 -3.2096464 0 1420600 -3.2096471 -3.2096471 -0.059169128 -0.069560199 -0.11232087 0.0043736848 -3.2096471 0 1420700 -3.2096471 -3.2096471 -0.0059201552 -0.009371566 -0.0082274351 -0.00016146471 -3.2096471 0 1420800 -3.2096471 -3.2096471 -0.0021095458 -0.0047152668 -0.0041090321 0.0024956616 -3.2096471 0 1420900 -3.2096471 -3.2096471 -0.0006510082 -0.00015976261 -0.00076217568 -0.0010310863 -3.2096471 0 1421000 -3.2096471 -3.2096471 -4.2852516e-05 -4.3577019e-05 -4.2662707e-05 -4.2317821e-05 -3.2096471 0 1421008 -3.2096471 -3.2096471 7.9635532e-07 1.0922096e-07 -2.3823882e-07 2.5180838e-06 -3.2096471 0 Loop time of 5.98845 on 1 procs for 537 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 = -3.20964049826 -3.20964707733 -3.20964707733 Force two-norm initial, final = 0.00566701 5.95463e-09 Force max component initial, final = 0.005497 3.64483e-09 Final line search alpha, max atom move = 1 3.64483e-09 Iterations, force evaluations = 537 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3497 | 5.3497 | 5.3497 | 0.0 | 89.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21103 | 0.21103 | 0.21103 | 0.0 | 3.52 Output | 0.016488 | 0.016488 | 0.016488 | 0.0 | 0.28 Modify | 0.017641 | 0.017641 | 0.017641 | 0.0 | 0.29 Other | | 0.3936 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 1421008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421008 -3.2101876 -3.2101876 -2.0982032 0.4363775 -0.13073744 -6.6002495 -3.2101876 0 1421100 -3.2102076 -3.2102076 -0.1880681 0.093214691 -0.60035162 -0.057067376 -3.2102076 0 1421200 -3.2102077 -3.2102077 -0.047776865 -0.12397249 -0.0031403362 -0.016217763 -3.2102077 0 1421300 -3.2102078 -3.2102078 -0.0053831789 -0.002397491 -0.0093303469 -0.0044216987 -3.2102078 0 1421400 -3.2102078 -3.2102078 0.0020656306 -0.00066524468 0.0040561155 0.0028060208 -3.2102078 0 1421500 -3.2102078 -3.2102078 -3.9514557e-05 -2.9157809e-05 -0.00020531923 0.00011593337 -3.2102078 0 1421520 -3.2102078 -3.2102078 -1.5601222e-05 -8.6786405e-05 -2.0507288e-05 6.0490027e-05 -3.2102078 0 Loop time of 5.6995 on 1 procs for 512 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 = -3.21018758514 -3.21020776117 -3.21020776117 Force two-norm initial, final = 0.00984746 1.89733e-07 Force max component initial, final = 0.00955269 1.25585e-07 Final line search alpha, max atom move = 1 1.25585e-07 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2708 | 5.2708 | 5.2708 | 0.0 | 92.48 Neigh | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.03 Comm | 0.075013 | 0.075013 | 0.075013 | 0.0 | 1.32 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.02 Other | | 0.3507 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421520 -3.2109863 -3.2109863 -3.0061772 0.56818654 -0.18706512 -9.3996529 -3.2109863 0 1421600 -3.2110273 -3.2110273 -0.85608929 -0.34930495 -1.1507229 -1.06824 -3.2110273 0 1421700 -3.2110278 -3.2110278 0.15126267 0.13764824 0.13697733 0.17916244 -3.2110278 0 1421800 -3.2110278 -3.2110278 -0.029576652 -0.027227931 -0.030121573 -0.03138045 -3.2110278 0 1421900 -3.2110278 -3.2110278 0.0021114153 -0.0053501611 0.011571661 0.0001127457 -3.2110278 0 1422000 -3.2110278 -3.2110278 0.0023782172 0.0026110905 0.0012184752 0.003305086 -3.2110278 0 1422100 -3.2110278 -3.2110278 -0.00081352105 0.00017094057 -0.0030889271 0.00047742337 -3.2110278 0 1422200 -3.2110278 -3.2110278 -0.00065442016 0.00041431348 -0.00048006569 -0.0018975083 -3.2110278 0 1422250 -3.2110278 -3.2110278 -0.00023307412 -0.00027812683 -0.00030435277 -0.00011674278 -3.2110278 0 Loop time of 8.15877 on 1 procs for 730 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 = -3.21098630671 -3.21102784562 -3.21102784562 Force two-norm initial, final = 0.0140197 6.62255e-07 Force max component initial, final = 0.0136019 4.40315e-07 Final line search alpha, max atom move = 1 4.40315e-07 Iterations, force evaluations = 730 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4064 | 7.4064 | 7.4064 | 0.0 | 90.78 Neigh | 0.017849 | 0.017849 | 0.017849 | 0.0 | 0.22 Comm | 0.25717 | 0.25717 | 0.25717 | 0.0 | 3.15 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0017686 | 0.0017686 | 0.0017686 | 0.0 | 0.02 Other | | 0.4753 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422250 -3.2120556 -3.2120556 -3.9022244 0.70159383 -0.22712346 -12.181143 -3.2120556 0 1422300 -3.2121247 -3.2121247 0.65062282 0.75781222 1.0515141 0.14254216 -3.2121247 0 1422400 -3.2121265 -3.2121265 -0.025237831 -0.02932323 -0.011660052 -0.034730211 -3.2121265 0 1422500 -3.2121265 -3.2121265 0.012087231 0.017021964 0.015432845 0.0038068822 -3.2121265 0 1422600 -3.2121265 -3.2121265 -0.00052283307 -0.00040402181 -0.0024008799 0.0012364025 -3.2121265 0 1422700 -3.2121265 -3.2121265 0.00017607409 0.00012704023 8.0676258e-05 0.00032050579 -3.2121265 0 1422800 -3.2121265 -3.2121265 0.00015285843 9.6316573e-05 7.2139191e-05 0.00029011954 -3.2121265 0 1422900 -3.2121265 -3.2121265 5.7142484e-05 2.0358283e-05 3.8653517e-05 0.00011241565 -3.2121265 0 1422956 -3.2121265 -3.2121265 -8.5919718e-08 -1.9290501e-05 1.9934021e-05 -9.0127912e-07 -3.2121265 0 Loop time of 7.8533 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 = -3.21205561529 -3.21212648208 -3.21212648208 Force two-norm initial, final = 0.0181671 1.13573e-07 Force max component initial, final = 0.0176223 2.88297e-08 Final line search alpha, max atom move = 0.5 1.44149e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0425 | 7.0425 | 7.0425 | 0.0 | 89.68 Neigh | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.02 Comm | 0.22372 | 0.22372 | 0.22372 | 0.0 | 2.85 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.034323 | 0.034323 | 0.034323 | 0.0 | 0.44 Other | | 0.5509 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422956 -3.213418 -3.213418 -4.8165187 0.7874877 -0.2668093 -14.970235 -3.213418 0 1423000 -3.2135212 -3.2135212 -1.0683844 -1.2580692 -0.64498668 -1.3020973 -3.2135212 0 1423100 -3.2135264 -3.2135264 -0.054134356 0.21849974 -0.44408119 0.063178387 -3.2135264 0 1423200 -3.2135265 -3.2135265 0.071513953 0.024037365 0.090561285 0.099943209 -3.2135265 0 1423300 -3.2135265 -3.2135265 0.0026829677 0.021694681 -0.010587882 -0.0030578965 -3.2135265 0 1423400 -3.2135265 -3.2135265 0.002053113 0.0089899998 -0.00048854488 -0.0023421157 -3.2135265 0 1423500 -3.2135265 -3.2135265 -0.0017017214 -0.0039470923 -0.0010965199 -6.1552113e-05 -3.2135265 0 1423600 -3.2135265 -3.2135265 0.00022582499 0.00032900415 0.00025842867 9.0042154e-05 -3.2135265 0 1423663 -3.2135265 -3.2135265 6.3708008e-07 4.1929877e-07 7.2180376e-07 7.7013771e-07 -3.2135265 0 Loop time of 7.92764 on 1 procs for 707 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21341796905 -3.21352653125 -3.21352653125 Force two-norm initial, final = 0.0223232 1.90257e-08 Force max component initial, final = 0.0216501 4.50992e-09 Final line search alpha, max atom move = 0.5 2.25496e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1861 | 7.1861 | 7.1861 | 0.0 | 90.65 Neigh | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 0.02 Comm | 0.25399 | 0.25399 | 0.25399 | 0.0 | 3.20 Output | 0.016583 | 0.016583 | 0.016583 | 0.0 | 0.21 Modify | 0.001797 | 0.001797 | 0.001797 | 0.0 | 0.02 Other | | 0.4676 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423663 -3.2150974 -3.2150974 -5.7315025 0.80600068 -0.27173112 -17.728777 -3.2150974 0 1423700 -3.2152442 -3.2152442 0.19924054 0.057011149 0.18223534 0.35847512 -3.2152442 0 1423800 -3.2152512 -3.2152512 -0.066924811 -0.031086338 -0.024631379 -0.14505671 -3.2152512 0 1423900 -3.2152516 -3.2152516 0.0098188736 -0.03111264 -0.013939789 0.07450905 -3.2152516 0 1424000 -3.2152517 -3.2152517 0.0053018517 0.073675701 0.01321012 -0.070980265 -3.2152517 0 1424100 -3.2152517 -3.2152517 -0.012030272 -0.021629407 0.010711726 -0.025173133 -3.2152517 0 1424200 -3.2152517 -3.2152517 -0.0014049911 -0.0034588716 -0.0004289224 -0.00032717938 -3.2152517 0 1424300 -3.2152517 -3.2152517 -0.00012311554 -0.00028754501 2.5998541e-05 -0.00010780014 -3.2152517 0 1424400 -3.2152517 -3.2152517 8.3033939e-06 -5.1555619e-06 -2.3113408e-05 5.3179152e-05 -3.2152517 0 1424456 -3.2152517 -3.2152517 5.8812284e-07 -1.5984864e-05 -1.7000573e-05 3.4749806e-05 -3.2152517 0 Loop time of 8.8559 on 1 procs for 793 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21509738715 -3.21525168942 -3.21525168942 Force two-norm initial, final = 0.0264311 6.77323e-08 Force max component initial, final = 0.0256291 5.02344e-08 Final line search alpha, max atom move = 1 5.02344e-08 Iterations, force evaluations = 793 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0254 | 8.0254 | 8.0254 | 0.0 | 90.62 Neigh | 0.057535 | 0.057535 | 0.057535 | 0.0 | 0.65 Comm | 0.19104 | 0.19104 | 0.19104 | 0.0 | 2.16 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0019367 | 0.0019367 | 0.0019367 | 0.0 | 0.02 Other | | 0.5796 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 1424456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424456 -3.2171142 -3.2171142 -6.6323635 0.73401225 -0.24581413 -20.385289 -3.2171142 0 1424500 -3.2173139 -3.2173139 1.2855715 1.1260874 -1.3432722 4.0738992 -3.2173139 0 1424600 -3.2173184 -3.2173184 0.09404902 0.22105891 0.23495583 -0.17386768 -3.2173184 0 1424700 -3.2173197 -3.2173197 -0.10629794 -0.014444577 -0.051401441 -0.25304779 -3.2173197 0 1424800 -3.2173204 -3.2173204 -0.091647039 -0.30562862 -0.11090025 0.14158775 -3.2173204 0 1424900 -3.2173207 -3.2173207 0.01788792 -0.0069254379 0.051407677 0.0091815213 -3.2173207 0 1425000 -3.2173208 -3.2173208 0.0053725768 0.0068072657 -0.0039179075 0.013228372 -3.2173208 0 1425100 -3.2173208 -3.2173208 0.0016985086 0.0025507683 0.0032427948 -0.00069803725 -3.2173208 0 1425200 -3.2173208 -3.2173208 0.00013831979 -0.0015387374 0.0018501454 0.00010355134 -3.2173208 0 1425300 -3.2173208 -3.2173208 -9.627453e-05 1.3478504e-05 -0.0002402655 -6.2036597e-05 -3.2173208 0 1425400 -3.2173208 -3.2173208 8.9085047e-07 3.7833033e-06 -6.4105318e-07 -4.6969873e-07 -3.2173208 0 1425430 -3.2173208 -3.2173208 -1.5137332e-07 -2.6832226e-07 -4.0233295e-08 -1.4556439e-07 -3.2173208 0 Loop time of 10.8648 on 1 procs for 974 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21711415561 -3.21732075449 -3.21732075449 Force two-norm initial, final = 0.0303857 4.48931e-10 Force max component initial, final = 0.0294554 3.87475e-10 Final line search alpha, max atom move = 1 3.87475e-10 Iterations, force evaluations = 974 1941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.986 | 9.986 | 9.986 | 0.0 | 91.91 Neigh | 0.022756 | 0.022756 | 0.022756 | 0.0 | 0.21 Comm | 0.15193 | 0.15193 | 0.15193 | 0.0 | 1.40 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.018834 | 0.018834 | 0.018834 | 0.0 | 0.17 Other | | 0.6849 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 1425430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425430 -3.2194758 -3.2194758 -7.4667238 0.53149694 -0.15963274 -22.772036 -3.2194758 0 1425500 -3.2197286 -3.2197286 -0.075233995 -1.8807214 1.147772 0.50724736 -3.2197286 0 1425600 -3.2197358 -3.2197358 -0.18296973 -0.059866322 -0.076969625 -0.41207325 -3.2197358 0 1425700 -3.2197367 -3.2197367 -0.068985212 -0.15497795 -0.00069250457 -0.051285176 -3.2197367 0 1425800 -3.2197369 -3.2197369 0.14953303 0.13844385 0.14429256 0.16586268 -3.2197369 0 1425900 -3.2197369 -3.2197369 -0.0026918287 -0.0031588263 0.016837143 -0.021753803 -3.2197369 0 1426000 -3.2197369 -3.2197369 -2.5866991e-06 -9.8858829e-06 -1.1384345e-05 1.351013e-05 -3.2197369 0 1426100 -3.2197369 -3.2197369 5.3669002e-06 1.0413501e-05 4.838329e-06 8.4887076e-07 -3.2197369 0 1426161 -3.2197369 -3.2197369 -4.975189e-08 3.3906623e-08 -1.3885939e-07 -4.4302906e-08 -3.2197369 0 Loop time of 8.09633 on 1 procs for 731 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 = -3.21947580046 -3.2197368934 -3.2197368934 Force two-norm initial, final = 0.0339412 2.72906e-10 Force max component initial, final = 0.0328863 2.00431e-10 Final line search alpha, max atom move = 0.5 1.00215e-10 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2363 | 7.2363 | 7.2363 | 0.0 | 89.38 Neigh | 0.036293 | 0.036293 | 0.036293 | 0.0 | 0.45 Comm | 0.2024 | 0.2024 | 0.2024 | 0.0 | 2.50 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0017364 | 0.0017364 | 0.0017364 | 0.0 | 0.02 Other | | 0.6193 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1426161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426161 -3.2221605 -3.2221605 -8.1721274 0.15060302 0.039184505 -24.70617 -3.2221605 0 1426200 -3.2224336 -3.2224336 -2.2626368 -3.9420331 -1.5901205 -1.2557569 -3.2224336 0 1426300 -3.2224669 -3.2224669 -0.29954942 -0.19333106 -0.78620995 0.080892752 -3.2224669 0 1426400 -3.2224695 -3.2224695 -0.039917195 0.11273923 -0.17505485 -0.057435962 -3.2224695 0 1426500 -3.22247 -3.22247 0.071128319 0.13420439 0.039573292 0.039607273 -3.22247 0 1426600 -3.2224701 -3.2224701 -0.0033143103 0.0095777877 -0.007826407 -0.011694312 -3.2224701 0 1426700 -3.2224701 -3.2224701 0.00067558664 0.0032222845 -0.0020637525 0.00086822791 -3.2224701 0 1426800 -3.2224701 -3.2224701 0.00088350056 0.0009635188 0.00066019906 0.0010267838 -3.2224701 0 1426867 -3.2224701 -3.2224701 -5.7985047e-09 4.2341396e-07 -1.3440512e-06 9.032417e-07 -3.2224701 0 Loop time of 7.83349 on 1 procs for 706 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.22216053236 -3.22247010242 -3.22247010242 Force two-norm initial, final = 0.0368256 1.35055e-08 Force max component initial, final = 0.0356585 3.52583e-09 Final line search alpha, max atom move = 0.5 1.76291e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0529 | 7.0529 | 7.0529 | 0.0 | 90.04 Neigh | 0.056435 | 0.056435 | 0.056435 | 0.0 | 0.72 Comm | 0.22462 | 0.22462 | 0.22462 | 0.0 | 2.87 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0016658 | 0.0016658 | 0.0016658 | 0.0 | 0.02 Other | | 0.4976 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24915 ave 24915 max 24915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24915 Ave neighs/atom = 214.784 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 : 1426867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426867 -3.2250934 -3.2250934 -8.6053373 -0.47044648 0.38765578 -25.733221 -3.2250934 0 1426900 -3.2253923 -3.2253923 0.63760103 -0.065697182 2.5111756 -0.53267529 -3.2253923 0 1427000 -3.2254262 -3.2254262 0.49452563 -0.77156623 0.87222428 1.3829188 -3.2254262 0 1427100 -3.225431 -3.225431 0.046449296 0.074906503 -0.090144744 0.15458613 -3.225431 0 1427200 -3.2254312 -3.2254312 0.029089889 0.11132525 -0.016122015 -0.0079335714 -3.2254312 0 1427300 -3.2254313 -3.2254313 0.017398148 0.072447032 -0.00011529243 -0.020137296 -3.2254313 0 1427400 -3.2254313 -3.2254313 -0.00034922521 -0.0002241121 -0.00053605252 -0.00028751103 -3.2254313 0 1427500 -3.2254313 -3.2254313 3.3483587e-05 -7.949742e-05 3.1666281e-05 0.0001482819 -3.2254313 0 1427573 -3.2254313 -3.2254313 -5.2028387e-10 5.2635981e-08 -3.579551e-08 -1.8401322e-08 -3.2254313 0 Loop time of 7.8248 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 = -3.22509340021 -3.22543132107 -3.22543132107 Force two-norm initial, final = 0.0383826 2.04452e-09 Force max component initial, final = 0.037118 3.95751e-10 Final line search alpha, max atom move = 0.5 1.97876e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9578 | 6.9578 | 6.9578 | 0.0 | 88.92 Neigh | 0.053423 | 0.053423 | 0.053423 | 0.0 | 0.68 Comm | 0.25251 | 0.25251 | 0.25251 | 0.0 | 3.23 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0016527 | 0.0016527 | 0.0016527 | 0.0 | 0.02 Other | | 0.5591 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427573 -3.2281155 -3.2281155 -8.5655211 -1.3697656 0.98624709 -25.313045 -3.2281155 0 1427600 -3.2284126 -3.2284126 -1.2360826 4.6194622 -8.3476503 0.019940194 -3.2284126 0 1427700 -3.2284405 -3.2284405 0.14453652 -1.2641721 0.59842214 1.0993595 -3.2284405 0 1427800 -3.2284424 -3.2284424 0.0039222615 0.18091271 -0.4223943 0.25324838 -3.2284424 0 1427900 -3.2284428 -3.2284428 0.025085312 0.074189625 -0.11763852 0.11870483 -3.2284428 0 1428000 -3.2284429 -3.2284429 0.0080161434 0.053195114 -0.0036118589 -0.025534825 -3.2284429 0 1428100 -3.2284429 -3.2284429 0.00082332579 -0.0028629304 0.001024243 0.0043086648 -3.2284429 0 1428200 -3.2284429 -3.2284429 -0.00051046564 -0.0004578259 -0.00013156255 -0.00094200847 -3.2284429 0 1428300 -3.2284429 -3.2284429 -5.483431e-06 -3.5711397e-07 -7.3385685e-06 -8.7546106e-06 -3.2284429 0 1428400 -3.2284429 -3.2284429 2.7703159e-06 8.5477092e-06 -8.0191823e-07 5.6515666e-07 -3.2284429 0 1428500 -3.2284429 -3.2284429 1.1724063e-06 8.6898059e-07 -4.8375301e-07 3.1319913e-06 -3.2284429 0 1428563 -3.2284429 -3.2284429 -5.762485e-07 -2.7702009e-06 1.2836144e-07 9.13094e-07 -3.2284429 0 Loop time of 11.0777 on 1 procs for 990 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 = -3.22811553635 -3.22844294103 -3.22844294103 Force two-norm initial, final = 0.0378452 4.28099e-09 Force max component initial, final = 0.0364894 3.99055e-09 Final line search alpha, max atom move = 1 3.99055e-09 Iterations, force evaluations = 990 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.155 | 10.155 | 10.155 | 0.0 | 91.67 Neigh | 0.022483 | 0.022483 | 0.022483 | 0.0 | 0.20 Comm | 0.25178 | 0.25178 | 0.25178 | 0.0 | 2.27 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.00 Modify | 0.002455 | 0.002455 | 0.002455 | 0.0 | 0.02 Other | | 0.6454 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428563 -3.2309588 -3.2309588 -7.8419045 -2.5419123 1.8669338 -22.850735 -3.2309588 0 1428600 -3.2312126 -3.2312126 0.33826487 0.83261606 -0.22524331 0.40742186 -3.2312126 0 1428700 -3.231224 -3.231224 0.014440227 0.028301379 -0.00074441782 0.015763719 -3.231224 0 1428800 -3.231224 -3.231224 0.0042696949 -0.012134275 0.024285654 0.00065770579 -3.231224 0 1428900 -3.231224 -3.231224 -0.0008452609 -0.00089706737 -0.0014615431 -0.00017717218 -3.231224 0 1428925 -3.231224 -3.231224 4.5242352e-06 -6.356202e-05 5.6704718e-05 2.0430008e-05 -3.231224 0 Loop time of 4.07716 on 1 procs for 362 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23095881607 -3.23122403414 -3.23122403414 Force two-norm initial, final = 0.0344152 2.32381e-07 Force max component initial, final = 0.032921 9.15217e-08 Final line search alpha, max atom move = 0.5 4.57608e-08 Iterations, force evaluations = 362 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6672 | 3.6672 | 3.6672 | 0.0 | 89.94 Neigh | 0.058 | 0.058 | 0.058 | 0.0 | 1.42 Comm | 0.068077 | 0.068077 | 0.068077 | 0.0 | 1.67 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.017161 | 0.017161 | 0.017161 | 0.0 | 0.42 Other | | 0.2666 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428925 -3.2332663 -3.2332663 -6.266644 -3.8793431 3.023768 -17.944357 -3.2332663 0 1429000 -3.2334164 -3.2334164 -0.49718112 0.00062362635 -1.5031427 0.0109757 -3.2334164 0 1429100 -3.2334255 -3.2334255 -0.17308185 0.22886375 -0.14254203 -0.60556727 -3.2334255 0 1429200 -3.233427 -3.233427 0.19595959 0.12088508 0.19028925 0.27670445 -3.233427 0 1429300 -3.2334275 -3.2334275 -0.035224377 -0.025591959 -0.048552648 -0.031528525 -3.2334275 0 1429400 -3.2334275 -3.2334275 -0.0043277579 -0.0043794992 -0.0053914163 -0.0032123583 -3.2334275 0 1429500 -3.2334275 -3.2334275 -0.00047511978 -0.00032085535 -0.00069275631 -0.0004117477 -3.2334275 0 1429600 -3.2334275 -3.2334275 -2.8199178e-06 -4.6868985e-07 -3.4912043e-06 -4.4998593e-06 -3.2334275 0 1429631 -3.2334275 -3.2334275 1.0753281e-09 -3.630876e-09 7.3128772e-09 -4.560168e-10 -3.2334275 0 Loop time of 7.88585 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 = -3.2332663415 -3.23342753465 -3.23342753465 Force two-norm initial, final = 0.0277251 4.15795e-10 Force max component initial, final = 0.0258398 8.5932e-11 Final line search alpha, max atom move = 0.5 4.2966e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1109 | 7.1109 | 7.1109 | 0.0 | 90.17 Neigh | 0.0045931 | 0.0045931 | 0.0045931 | 0.0 | 0.06 Comm | 0.18258 | 0.18258 | 0.18258 | 0.0 | 2.32 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0017109 | 0.0017109 | 0.0017109 | 0.0 | 0.02 Other | | 0.5858 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 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 : 1429631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429631 -3.2346936 -3.2346936 -3.8593918 -5.0977475 4.3371951 -10.817623 -3.2346936 0 1429700 -3.2347482 -3.2347482 0.65908909 0.28877407 -0.14025268 1.8287459 -3.2347482 0 1429800 -3.2347512 -3.2347512 0.058062228 0.24039745 -0.28566745 0.21945668 -3.2347512 0 1429900 -3.2347515 -3.2347515 -0.050753315 -0.015786 -0.044395119 -0.092078825 -3.2347515 0 1430000 -3.2347515 -3.2347515 -0.00013881824 0.001778574 0.007877456 -0.010072485 -3.2347515 0 1430100 -3.2347515 -3.2347515 0.0063990351 0.0065979717 0.0062362305 0.006362903 -3.2347515 0 1430200 -3.2347515 -3.2347515 0.0062381833 0.0055228992 0.0045495989 0.0086420519 -3.2347515 0 1430300 -3.2347515 -3.2347515 0.0035607814 0.0012940592 -0.00024244208 0.009630727 -3.2347515 0 1430400 -3.2347515 -3.2347515 0.00062759923 0.00050276933 0.0010023435 0.00037768482 -3.2347515 0 1430500 -3.2347515 -3.2347515 5.6059186e-05 5.2468013e-05 5.83534e-05 5.7356145e-05 -3.2347515 0 1430600 -3.2347515 -3.2347515 2.4138914e-05 1.2552553e-05 3.6906284e-05 2.2957905e-05 -3.2347515 0 1430627 -3.2347515 -3.2347515 -7.5277874e-07 4.2796574e-07 -3.9989651e-06 1.3126632e-06 -3.2347515 0 Loop time of 11.0888 on 1 procs for 996 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 = -3.23469361317 -3.23475150278 -3.23475150278 Force two-norm initial, final = 0.0188211 8.7423e-09 Force max component initial, final = 0.0155717 5.75418e-09 Final line search alpha, max atom move = 1 5.75418e-09 Iterations, force evaluations = 996 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.005 | 10.005 | 10.005 | 0.0 | 90.22 Neigh | 0.038655 | 0.038655 | 0.038655 | 0.0 | 0.35 Comm | 0.29955 | 0.29955 | 0.29955 | 0.0 | 2.70 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0023143 | 0.0023143 | 0.0023143 | 0.0 | 0.02 Other | | 0.7431 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430627 -3.2350741 -3.2350741 -1.0441608 -5.9288668 5.493805 -2.6974208 -3.2350741 0 1430700 -3.2350791 -3.2350791 0.0082781508 0.11050916 -0.14501073 0.059336015 -3.2350791 0 1430800 -3.2350792 -3.2350792 -0.012226352 -0.0035501126 -0.0062412746 -0.026887668 -3.2350792 0 1430900 -3.2350792 -3.2350792 0.00244306 0.0020967021 0.004005654 0.001226824 -3.2350792 0 1430995 -3.2350792 -3.2350792 -4.2020073e-07 5.5836074e-07 -2.6644094e-06 8.4544647e-07 -3.2350792 0 Loop time of 4.04163 on 1 procs for 368 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 = -3.23507407754 -3.23507920229 -3.23507920229 Force two-norm initial, final = 0.0123114 6.11512e-08 Force max component initial, final = 0.00853269 1.1898e-08 Final line search alpha, max atom move = 0.5 5.94902e-09 Iterations, force evaluations = 368 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6899 | 3.6899 | 3.6899 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084128 | 0.084128 | 0.084128 | 0.0 | 2.08 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.02 Other | | 0.2666 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430995 -3.2345226 -3.2345226 1.5965235 -6.1472069 6.1974836 4.7392939 -3.2345226 0 1431000 -3.2345302 -3.2345302 0.86441335 -1.1491824 6.2858931 -2.5434707 -3.2345302 0 1431100 -3.2345348 -3.2345348 0.0602859 0.029769022 0.10690895 0.044179725 -3.2345348 0 1431200 -3.2345348 -3.2345348 -0.0002329766 -0.0078301471 0.0021588206 0.0049723968 -3.2345348 0 1431300 -3.2345348 -3.2345348 -0.00012005468 9.5844754e-05 -0.00027875021 -0.00017725858 -3.2345348 0 1431348 -3.2345348 -3.2345348 -8.0750855e-06 -8.795801e-05 0.00010137722 -3.764447e-05 -3.2345348 0 Loop time of 3.92227 on 1 procs for 353 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 = -3.23452260887 -3.2345348444 -3.2345348444 Force two-norm initial, final = 0.0144223 2.2777e-07 Force max component initial, final = 0.0089188 1.45873e-07 Final line search alpha, max atom move = 0.5 7.29364e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5691 | 3.5691 | 3.5691 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082774 | 0.082774 | 0.082774 | 0.0 | 2.11 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.02 Other | | 0.2694 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431348 -3.2355308 -3.2355308 -3.0202014 -0.53716311 -0.06414408 -8.4592971 -3.2355308 0 1431400 -3.2355646 -3.2355646 -0.16195667 -0.11002383 -0.22636918 -0.14947702 -3.2355646 0 1431500 -3.2355653 -3.2355653 0.00070348191 -0.0026087938 0.018154463 -0.013435224 -3.2355653 0 1431600 -3.2355653 -3.2355653 0.011605516 -0.00081397171 0.010357845 0.025272675 -3.2355653 0 1431700 -3.2355653 -3.2355653 1.972519e-05 -0.00011491904 -3.7692283e-05 0.00021178689 -3.2355653 0 1431800 -3.2355653 -3.2355653 2.3221911e-07 1.8617021e-05 -4.0231448e-07 -1.7518049e-05 -3.2355653 0 1431900 -3.2355653 -3.2355653 -3.137088e-07 -2.6590737e-06 -1.4888275e-06 3.2067748e-06 -3.2355653 0 1432000 -3.2355653 -3.2355653 8.4713149e-10 -8.7567648e-09 -2.5907192e-08 3.7205351e-08 -3.2355653 0 1432020 -3.2355653 -3.2355653 -1.7196586e-08 -5.6256553e-08 -9.7829271e-08 1.0249607e-07 -3.2355653 0 Loop time of 7.52287 on 1 procs for 672 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23553080403 -3.23556528464 -3.23556528464 Force two-norm initial, final = 0.0126671 2.1981e-10 Force max component initial, final = 0.0121748 1.47522e-10 Final line search alpha, max atom move = 1 1.47522e-10 Iterations, force evaluations = 672 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8089 | 6.8089 | 6.8089 | 0.0 | 90.51 Neigh | 0.0018001 | 0.0018001 | 0.0018001 | 0.0 | 0.02 Comm | 0.18449 | 0.18449 | 0.18449 | 0.0 | 2.45 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0178 | 0.0178 | 0.0178 | 0.0 | 0.24 Other | | 0.5096 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432020 -3.2345512 -3.2345512 3.0202048 -6.2882395 6.8246125 8.5242416 -3.2345512 0 1432100 -3.2345847 -3.2345847 -0.28708719 -0.099135076 -0.18008075 -0.58204573 -3.2345847 0 1432200 -3.2345855 -3.2345855 -0.022339373 -0.049211859 0.10843088 -0.12623715 -3.2345855 0 1432300 -3.2345856 -3.2345856 0.014988754 -0.018245481 0.011552063 0.051659679 -3.2345856 0 1432400 -3.2345857 -3.2345857 -0.038474253 -0.040723272 -0.050824971 -0.023874517 -3.2345857 0 1432500 -3.2345857 -3.2345857 0.00086307333 -0.0019142608 -0.0033700871 0.0078735679 -3.2345857 0 1432600 -3.2345857 -3.2345857 2.1274244e-06 -1.281841e-05 -8.9790618e-06 2.8179745e-05 -3.2345857 0 1432700 -3.2345857 -3.2345857 1.4126489e-06 4.5825822e-07 6.2903728e-08 3.7167847e-06 -3.2345857 0 1432724 -3.2345857 -3.2345857 8.6310929e-08 7.1949062e-07 9.231058e-07 -1.3836636e-06 -3.2345857 0 Loop time of 7.8357 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.23455119171 -3.2345856723 -3.2345856723 Force two-norm initial, final = 0.0184588 3.28293e-09 Force max component initial, final = 0.0122663 1.99097e-09 Final line search alpha, max atom move = 0.5 9.95485e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1065 | 7.1065 | 7.1065 | 0.0 | 90.69 Neigh | 0.019347 | 0.019347 | 0.019347 | 0.0 | 0.25 Comm | 0.13443 | 0.13443 | 0.13443 | 0.0 | 1.72 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.017874 | 0.017874 | 0.017874 | 0.0 | 0.23 Other | | 0.5572 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24976 ave 24976 max 24976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24976 Ave neighs/atom = 215.31 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 : 1432724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432724 -3.2332065 -3.2332065 4.1782552 -5.5464254 6.4137823 11.667409 -3.2332065 0 1432800 -3.233266 -3.233266 -0.38965268 -0.57791066 -0.23562906 -0.35541831 -3.233266 0 1432900 -3.2332675 -3.2332675 -0.15867201 -0.18057617 -0.0985201 -0.19691976 -3.2332675 0 1433000 -3.2332676 -3.2332676 -0.01420377 -0.0067308897 -0.021987297 -0.013893123 -3.2332676 0 1433100 -3.2332676 -3.2332676 0.028526342 0.042936149 0.011980207 0.030662669 -3.2332676 0 1433200 -3.2332676 -3.2332676 -0.0160278 -0.014961656 -0.016599153 -0.01652259 -3.2332676 0 1433300 -3.2332676 -3.2332676 0.00012677682 2.1107694e-05 0.00022193493 0.00013728783 -3.2332676 0 1433400 -3.2332676 -3.2332676 -3.3540196e-05 -2.3143967e-05 3.7427825e-06 -8.1219403e-05 -3.2332676 0 1433430 -3.2332676 -3.2332676 5.4273175e-08 -9.7640669e-08 -3.9318721e-07 6.536474e-07 -3.2332676 0 Loop time of 7.82563 on 1 procs for 706 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 = -3.23320647688 -3.23326758458 -3.23326758458 Force two-norm initial, final = 0.0212863 2.61116e-08 Force max component initial, final = 0.0167918 5.26396e-09 Final line search alpha, max atom move = 0.5 2.63198e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0198 | 7.0198 | 7.0198 | 0.0 | 89.70 Neigh | 0.003047 | 0.003047 | 0.003047 | 0.0 | 0.04 Comm | 0.20256 | 0.20256 | 0.20256 | 0.0 | 2.59 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.0015395 | 0.0015395 | 0.0015395 | 0.0 | 0.02 Other | | 0.5984 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433430 -3.2318135 -3.2318135 4.4692639 -4.5889263 5.5708032 12.425915 -3.2318135 0 1433500 -3.231879 -3.231879 -0.14620321 -0.57856613 0.49995903 -0.36000253 -3.231879 0 1433600 -3.2318812 -3.2318812 0.14582951 -0.10142196 0.28133214 0.25757834 -3.2318812 0 1433700 -3.2318815 -3.2318815 0.088474024 0.12418386 0.085477069 0.055761144 -3.2318815 0 1433800 -3.2318816 -3.2318816 -0.0082450567 0.022554754 -0.047365013 7.508876e-05 -3.2318816 0 1433900 -3.2318816 -3.2318816 -0.0046886506 0.008504477 0.0012817993 -0.023852228 -3.2318816 0 1434000 -3.2318816 -3.2318816 -0.0001494793 -0.004233948 0.0032768898 0.00050862026 -3.2318816 0 1434100 -3.2318816 -3.2318816 0.00063501813 0.0015187537 -0.00023087878 0.00061717948 -3.2318816 0 1434200 -3.2318816 -3.2318816 3.2180501e-05 -0.00019169184 8.9750657e-05 0.00019848268 -3.2318816 0 1434300 -3.2318816 -3.2318816 5.2694259e-06 6.6358513e-05 2.9240931e-05 -7.9791167e-05 -3.2318816 0 1434354 -3.2318816 -3.2318816 1.7874237e-06 -2.2433735e-05 4.566309e-05 -1.7867084e-05 -3.2318816 0 Loop time of 10.4432 on 1 procs for 924 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 = -3.23181347596 -3.23188158856 -3.23188158856 Force two-norm initial, final = 0.0212807 7.86791e-08 Force max component initial, final = 0.0178872 6.5741e-08 Final line search alpha, max atom move = 1 6.5741e-08 Iterations, force evaluations = 924 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.369 | 9.369 | 9.369 | 0.0 | 89.71 Neigh | 0.019478 | 0.019478 | 0.019478 | 0.0 | 0.19 Comm | 0.24851 | 0.24851 | 0.24851 | 0.0 | 2.38 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.034787 | 0.034787 | 0.034787 | 0.0 | 0.33 Other | | 0.7712 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434354 -3.2305588 -3.2305588 4.1396053 -3.5759091 4.528321 11.466404 -3.2305588 0 1434400 -3.2306149 -3.2306149 -1.041559 -0.66350139 -1.832648 -0.62852767 -3.2306149 0 1434500 -3.2306164 -3.2306164 0.037820272 0.045698198 0.015065187 0.052697429 -3.2306164 0 1434600 -3.2306164 -3.2306164 0.0040707366 0.005159317 0.0027908191 0.0042620739 -3.2306164 0 1434700 -3.2306164 -3.2306164 0.00011544747 0.00011883694 7.9788606e-06 0.00021952661 -3.2306164 0 1434707 -3.2306164 -3.2306164 5.7235239e-06 -5.2862814e-05 0.00010501917 -3.4985786e-05 -3.2306164 0 Loop time of 3.98043 on 1 procs for 353 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 = -3.23055877658 -3.23061640033 -3.23061640033 Force two-norm initial, final = 0.019041 2.91592e-07 Force max component initial, final = 0.0165097 1.51234e-07 Final line search alpha, max atom move = 0.5 7.56172e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5863 | 3.5863 | 3.5863 | 0.0 | 90.10 Neigh | 0.0046821 | 0.0046821 | 0.0046821 | 0.0 | 0.12 Comm | 0.11759 | 0.11759 | 0.11759 | 0.0 | 2.95 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.02 Other | | 0.2708 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25010 ave 25010 max 25010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25010 Ave neighs/atom = 215.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434707 -3.2295487 -3.2295487 3.3955675 -2.6041035 3.4097022 9.3811036 -3.2295487 0 1434800 -3.2295866 -3.2295866 -0.35447572 -0.49045181 -0.083159959 -0.4898154 -3.2295866 0 1434900 -3.2295873 -3.2295873 0.080806944 0.1593206 -0.067813022 0.15091325 -3.2295873 0 1435000 -3.2295874 -3.2295874 -0.0046097995 -0.020244942 0.024009582 -0.017594038 -3.2295874 0 1435100 -3.2295874 -3.2295874 -0.014311366 -0.0086821572 -0.014582192 -0.019669749 -3.2295874 0 1435200 -3.2295874 -3.2295874 -3.3167958e-05 0.0006754913 -0.00013001199 -0.00064498319 -3.2295874 0 1435300 -3.2295874 -3.2295874 4.7189528e-06 9.9297678e-06 2.1864672e-06 2.0406235e-06 -3.2295874 0 1435400 -3.2295874 -3.2295874 9.2868995e-09 -1.8744991e-08 7.5246985e-09 3.9080991e-08 -3.2295874 0 1435413 -3.2295874 -3.2295874 8.2389289e-11 5.9955639e-11 -1.0274013e-10 2.8995235e-10 -3.2295874 0 Loop time of 7.83388 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 = -3.22954870247 -3.22958737107 -3.22958737107 Force two-norm initial, final = 0.0153156 1.34589e-11 Force max component initial, final = 0.0135102 2.53413e-12 Final line search alpha, max atom move = 0.5 1.26706e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0599 | 7.0599 | 7.0599 | 0.0 | 90.12 Neigh | 0.019425 | 0.019425 | 0.019425 | 0.0 | 0.25 Comm | 0.1385 | 0.1385 | 0.1385 | 0.0 | 1.77 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0018971 | 0.0018971 | 0.0018971 | 0.0 | 0.02 Other | | 0.6139 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435413 -3.2288385 -3.2288385 2.4129627 -1.7174658 2.3028879 6.6534662 -3.2288385 0 1435500 -3.228858 -3.228858 0.085931618 0.0098425046 0.11146412 0.13648823 -3.228858 0 1435600 -3.2288582 -3.2288582 0.013746113 0.014713229 -6.2223062e-05 0.026587332 -3.2288582 0 1435700 -3.2288582 -3.2288582 0.0044480452 0.0071816428 0.001849548 0.0043129446 -3.2288582 0 1435772 -3.2288582 -3.2288582 -1.9522701e-05 -5.9062499e-05 2.8579023e-05 -2.8084627e-05 -3.2288582 0 Loop time of 4.00184 on 1 procs for 359 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 = -3.22883852455 -3.22885815733 -3.22885815733 Force two-norm initial, final = 0.0107651 2.43259e-07 Force max component initial, final = 0.00958376 8.50893e-08 Final line search alpha, max atom move = 0.5 4.25447e-08 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6621 | 3.6621 | 3.6621 | 0.0 | 91.51 Neigh | 0.017806 | 0.017806 | 0.017806 | 0.0 | 0.44 Comm | 0.10017 | 0.10017 | 0.10017 | 0.0 | 2.50 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.02 Other | | 0.2208 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435772 -3.2284547 -3.2284547 1.3210768 -0.8745226 1.2183926 3.6193605 -3.2284547 0 1435800 -3.22846 -3.22846 -0.23145507 -0.35514358 0.16396207 -0.50318371 -3.22846 0 1435900 -3.2284605 -3.2284605 -0.018103776 0.00075407857 0.019248039 -0.074313444 -3.2284605 0 1436000 -3.2284605 -3.2284605 0.00010286735 0.015345815 -0.012959574 -0.0020776396 -3.2284605 0 1436100 -3.2284605 -3.2284605 0.0044533601 0.00070043503 0.017525744 -0.0048660991 -3.2284605 0 1436142 -3.2284605 -3.2284605 6.5678626e-05 1.7845877e-05 -4.4311599e-05 0.0002235016 -3.2284605 0 Loop time of 4.11676 on 1 procs for 370 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 = -3.22845465808 -3.228460549 -3.228460549 Force two-norm initial, final = 0.00582191 3.9748e-07 Force max component initial, final = 0.00521409 3.21976e-07 Final line search alpha, max atom move = 1 3.21976e-07 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6844 | 3.6844 | 3.6844 | 0.0 | 89.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13236 | 0.13236 | 0.13236 | 0.0 | 3.22 Output | 0.016392 | 0.016392 | 0.016392 | 0.0 | 0.40 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.02 Other | | 0.2828 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24978 ave 24978 max 24978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24978 Ave neighs/atom = 215.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436142 -3.2284074 -3.2284074 0.17904373 -0.10992177 0.17129273 0.47576024 -3.2284074 0 1436200 -3.2284075 -3.2284075 -0.051875301 -0.057995992 -0.039210307 -0.058419603 -3.2284075 0 1436300 -3.2284075 -3.2284075 -0.00089553623 -0.00014621931 -0.0016687603 -0.00087162903 -3.2284075 0 1436400 -3.2284075 -3.2284075 0.00045237338 0.0037720007 -0.0036342573 0.0012193767 -3.2284075 0 1436500 -3.2284075 -3.2284075 -9.103436e-06 -2.2971105e-05 2.2910163e-05 -2.7249365e-05 -3.2284075 0 1436563 -3.2284075 -3.2284075 2.347362e-07 1.0586787e-06 1.7731711e-07 -5.3178721e-07 -3.2284075 0 Loop time of 4.69309 on 1 procs for 421 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22840740724 -3.2284075162 -3.2284075162 Force two-norm initial, final = 0.000770627 1.8513e-09 Force max component initial, final = 0.000685437 1.52528e-09 Final line search alpha, max atom move = 1 1.52528e-09 Iterations, force evaluations = 421 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2246 | 4.2246 | 4.2246 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14286 | 0.14286 | 0.14286 | 0.0 | 3.04 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.00 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.02 Other | | 0.3246 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436563 -3.2286976 -3.2286976 -0.93526592 0.63574814 -0.84302473 -2.5985212 -3.2286976 0 1436600 -3.2287006 -3.2287006 0.026935989 0.26548462 -0.32520812 0.14053147 -3.2287006 0 1436700 -3.2287007 -3.2287007 -0.00015961822 -0.0018779489 -1.6040702e-05 0.001415135 -3.2287007 0 1436800 -3.2287007 -3.2287007 0.00012361304 -0.0001669336 0.00053620211 1.570608e-06 -3.2287007 0 1436900 -3.2287007 -3.2287007 -4.6287431e-06 -7.3863486e-07 -2.4593624e-06 -1.0688232e-05 -3.2287007 0 1436919 -3.2287007 -3.2287007 8.2563599e-09 -9.4016441e-08 7.7755162e-08 4.1030359e-08 -3.2287007 0 Loop time of 3.95493 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 = -3.22869761024 -3.22870070698 -3.22870070698 Force two-norm initial, final = 0.00416669 3.56106e-09 Force max component initial, final = 0.00374378 9.74416e-10 Final line search alpha, max atom move = 0.5 4.87208e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6203 | 3.6203 | 3.6203 | 0.0 | 91.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11536 | 0.11536 | 0.11536 | 0.0 | 2.92 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.02 Other | | 0.2183 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24985 ave 24985 max 24985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24985 Ave neighs/atom = 215.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436919 -3.229317 -3.229317 -2.0067429 1.372078 -1.8463854 -5.5459212 -3.229317 0 1437000 -3.2293312 -3.2293312 -0.051370277 -0.076299569 -0.079951835 0.0021405745 -3.2293312 0 1437100 -3.2293312 -3.2293312 0.0045396551 0.0037394518 0.0035574641 0.0063220492 -3.2293312 0 1437200 -3.2293312 -3.2293312 -1.1403434e-06 2.9269205e-05 3.0296792e-05 -6.2987027e-05 -3.2293312 0 1437263 -3.2293312 -3.2293312 4.3636692e-07 1.7780533e-05 1.1687582e-05 -2.8159015e-05 -3.2293312 0 Loop time of 3.8302 on 1 procs for 344 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 = -3.22931700105 -3.22933124504 -3.22933124504 Force two-norm initial, final = 0.00891641 5.2124e-08 Force max component initial, final = 0.00798976 4.05681e-08 Final line search alpha, max atom move = 1 4.05681e-08 Iterations, force evaluations = 344 687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3538 | 3.3538 | 3.3538 | 0.0 | 87.56 Neigh | 0.0015571 | 0.0015571 | 0.0015571 | 0.0 | 0.04 Comm | 0.082335 | 0.082335 | 0.082335 | 0.0 | 2.15 Output | 0.016407 | 0.016407 | 0.016407 | 0.0 | 0.43 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.02 Other | | 0.3753 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437263 -3.2302432 -3.2302432 -2.9421458 2.1535389 -2.8371895 -8.1427867 -3.2302432 0 1437300 -3.230271 -3.230271 -0.0028864111 0.095719633 0.38764211 -0.49202097 -3.230271 0 1437400 -3.230274 -3.230274 0.41226069 0.38370885 0.5483828 0.30469042 -3.230274 0 1437500 -3.2302744 -3.2302744 0.029661918 -0.042490061 0.014111221 0.11736459 -3.2302744 0 1437600 -3.2302745 -3.2302745 -0.023214975 -0.034770953 -0.018010874 -0.016863098 -3.2302745 0 1437700 -3.2302745 -3.2302745 0.004553336 -0.0072224691 0.012525528 0.0083569488 -3.2302745 0 1437800 -3.2302745 -3.2302745 0.0012697189 0.0027185316 4.8851915e-05 0.0010417731 -3.2302745 0 1437900 -3.2302745 -3.2302745 0.00072780082 0.00038840774 0.001155581 0.0006394137 -3.2302745 0 1437984 -3.2302745 -3.2302745 2.459773e-06 5.4038563e-06 -2.1170401e-06 4.0925027e-06 -3.2302745 0 Loop time of 8.0899 on 1 procs for 721 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 = -3.23024322563 -3.23027446514 -3.23027446514 Force two-norm initial, final = 0.0131949 5.59419e-08 Force max component initial, final = 0.0117296 1.29892e-08 Final line search alpha, max atom move = 0.5 6.49459e-09 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3348 | 7.3348 | 7.3348 | 0.0 | 90.67 Neigh | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.02 Comm | 0.19012 | 0.19012 | 0.19012 | 0.0 | 2.35 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0016544 | 0.0016544 | 0.0016544 | 0.0 | 0.02 Other | | 0.5615 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437984 -3.2314292 -3.2314292 -3.6856262 2.9669701 -3.8179285 -10.20592 -3.2314292 0 1438000 -3.2314704 -3.2314704 -1.4346563 -1.5140444 -0.87587241 -1.914052 -3.2314704 0 1438100 -3.2314775 -3.2314775 0.5041997 0.21924074 0.74728829 0.54607008 -3.2314775 0 1438200 -3.2314789 -3.2314789 0.038591546 -0.051351337 0.17959312 -0.012467142 -3.2314789 0 1438300 -3.231479 -3.231479 -0.028434446 0.018052206 -0.06432391 -0.039031634 -3.231479 0 1438400 -3.231479 -3.231479 0.0072716612 0.010923046 0.0092285443 0.0016633936 -3.231479 0 1438500 -3.2314791 -3.2314791 8.7457003e-05 0.00042850664 -2.8005725e-05 -0.0001381299 -3.2314791 0 1438600 -3.2314791 -3.2314791 5.3991732e-06 4.2009152e-05 -1.672588e-05 -9.0857526e-06 -3.2314791 0 1438690 -3.2314791 -3.2314791 -8.2369393e-10 -5.7256296e-08 -8.3684053e-09 6.3153619e-08 -3.2314791 0 Loop time of 7.94 on 1 procs for 706 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 = -3.23142923123 -3.23147905281 -3.23147905281 Force two-norm initial, final = 0.0167554 8.94025e-10 Force max component initial, final = 0.014699 1.82022e-10 Final line search alpha, max atom move = 0.5 9.10111e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0742 | 7.0742 | 7.0742 | 0.0 | 89.10 Neigh | 0.02101 | 0.02101 | 0.02101 | 0.0 | 0.26 Comm | 0.20709 | 0.20709 | 0.20709 | 0.0 | 2.61 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.017859 | 0.017859 | 0.017859 | 0.0 | 0.22 Other | | 0.6195 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438690 -3.2327857 -3.2327857 -4.0972122 3.8540195 -4.7568998 -11.388756 -3.2327857 0 1438700 -3.2328344 -3.2328344 -3.7063628 -8.2210152 -5.3790481 2.480975 -3.2328344 0 1438800 -3.2328464 -3.2328464 -0.096211789 -0.50333074 -0.4654515 0.68014687 -3.2328464 0 1438900 -3.2328484 -3.2328484 -0.14362424 -0.13360773 -0.31536371 0.018098723 -3.2328484 0 1439000 -3.2328487 -3.2328487 0.071718536 0.14048299 0.053983167 0.02068945 -3.2328487 0 1439100 -3.2328487 -3.2328487 0.00045068649 -0.0070409975 0.0092586077 -0.00086555073 -3.2328487 0 1439200 -3.2328487 -3.2328487 -0.012021184 -0.010998543 -0.013073001 -0.011992006 -3.2328487 0 1439300 -3.2328487 -3.2328487 0.011558121 0.0039353976 0.018217916 0.01252105 -3.2328487 0 1439400 -3.2328487 -3.2328487 1.4534835e-05 -0.00040420621 9.3363629e-05 0.00035444709 -3.2328487 0 1439471 -3.2328487 -3.2328487 -0.00022419281 -0.00019055659 0.00011426668 -0.00059628852 -3.2328487 0 Loop time of 8.82156 on 1 procs for 781 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 = -3.23278572013 -3.23284870958 -3.23284870958 Force two-norm initial, final = 0.0191599 9.60558e-07 Force max component initial, final = 0.0163991 8.58664e-07 Final line search alpha, max atom move = 1 8.58664e-07 Iterations, force evaluations = 781 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.851 | 7.851 | 7.851 | 0.0 | 89.00 Neigh | 0.022545 | 0.022545 | 0.022545 | 0.0 | 0.26 Comm | 0.14781 | 0.14781 | 0.14781 | 0.0 | 1.68 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0020084 | 0.0020084 | 0.0020084 | 0.0 | 0.02 Other | | 0.7979 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439471 -3.2341575 -3.2341575 -4.0329236 4.7578625 -5.6021657 -11.254468 -3.2341575 0 1439500 -3.2342117 -3.2342117 0.52992939 1.1646111 1.1157235 -0.69054641 -3.2342117 0 1439600 -3.2342184 -3.2342184 0.01615452 -0.31831797 0.45576797 -0.088986438 -3.2342184 0 1439700 -3.2342197 -3.2342197 0.12177117 0.047689995 0.030640696 0.28698281 -3.2342197 0 1439800 -3.2342198 -3.2342198 0.030753154 0.06680716 -0.0041648109 0.029617112 -3.2342198 0 1439900 -3.2342199 -3.2342199 -0.011125709 -0.018622433 -0.0082817097 -0.0064729859 -3.2342199 0 1440000 -3.2342199 -3.2342199 0.014825144 0.041025096 0.023728606 -0.020278268 -3.2342199 0 1440100 -3.2342199 -3.2342199 0.0002056796 0.0005762192 -0.0014639829 0.0015048025 -3.2342199 0 1440200 -3.2342199 -3.2342199 -0.002294952 -0.0037184943 -0.0002329748 -0.0029333868 -3.2342199 0 1440300 -3.2342199 -3.2342199 0.0019968516 -0.00070610024 0.004065875 0.00263078 -3.2342199 0 1440400 -3.2342199 -3.2342199 -0.00059525307 -0.0010518583 0.00046707364 -0.0012009745 -3.2342199 0 1440500 -3.2342199 -3.2342199 4.6448335e-05 -2.4435482e-06 3.6240751e-05 0.0001055478 -3.2342199 0 1440529 -3.2342199 -3.2342199 -7.172698e-08 1.4656204e-07 -3.8555853e-08 -3.2318713e-07 -3.2342199 0 Loop time of 11.8763 on 1 procs for 1058 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 = -3.23415752176 -3.23421986325 -3.23421986325 Force two-norm initial, final = 0.0198677 2.81286e-08 Force max component initial, final = 0.016202 5.78038e-09 Final line search alpha, max atom move = 0.5 2.89019e-09 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.801 | 10.801 | 10.801 | 0.0 | 90.94 Neigh | 0.042878 | 0.042878 | 0.042878 | 0.0 | 0.36 Comm | 0.30005 | 0.30005 | 0.30005 | 0.0 | 2.53 Output | 0.020762 | 0.020762 | 0.020762 | 0.0 | 0.17 Modify | 0.0025117 | 0.0025117 | 0.0025117 | 0.0 | 0.02 Other | | 0.7095 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25030 ave 25030 max 25030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25030 Ave neighs/atom = 215.776 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 : 1440529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440529 -3.2353035 -3.2353035 -3.2654279 5.632312 -6.2345355 -9.1940602 -3.2353035 0 1440600 -3.2353439 -3.2353439 -0.31357756 -0.45785129 -0.024708745 -0.45817264 -3.2353439 0 1440700 -3.2353458 -3.2353458 -0.13991301 -0.19973224 -0.010147964 -0.20985884 -3.2353458 0 1440800 -3.2353461 -3.2353461 -0.036019745 -0.044685369 -0.0046875097 -0.058686356 -3.2353461 0 1440900 -3.2353461 -3.2353461 0.011627809 0.011635818 0.00010435011 0.02314326 -3.2353461 0 1441000 -3.2353461 -3.2353461 -0.025427724 -0.032985999 -0.028819366 -0.014477806 -3.2353461 0 1441100 -3.2353461 -3.2353461 0.0012223662 0.003136715 0.0017762793 -0.0012458957 -3.2353461 0 1441200 -3.2353461 -3.2353461 2.9378929e-05 -9.3985762e-05 2.4576243e-05 0.00015754631 -3.2353461 0 1441236 -3.2353461 -3.2353461 -7.5117591e-08 -4.2031744e-07 3.2856763e-07 -1.3360296e-07 -3.2353461 0 Loop time of 7.89514 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 = -3.23530353879 -3.23534612251 -3.23534612251 Force two-norm initial, final = 0.0183054 1.39288e-08 Force max component initial, final = 0.0132329 2.94792e-09 Final line search alpha, max atom move = 0.5 1.47396e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.144 | 7.144 | 7.144 | 0.0 | 90.49 Neigh | 0.019394 | 0.019394 | 0.019394 | 0.0 | 0.25 Comm | 0.15501 | 0.15501 | 0.15501 | 0.0 | 1.96 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0015659 | 0.0015659 | 0.0015659 | 0.0 | 0.02 Other | | 0.5749 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441236 -3.2359028 -3.2359028 -1.6231315 6.3231024 -6.5017753 -4.6907217 -3.2359028 0 1441300 -3.2359155 -3.2359155 -0.034958285 0.038226837 -0.11513289 -0.027968797 -3.2359155 0 1441400 -3.2359156 -3.2359156 0.00061565579 -0.0030512781 0.0067744587 -0.0018762133 -3.2359156 0 1441500 -3.2359156 -3.2359156 -5.3614045e-05 -0.0016695171 0.00081444782 0.00069422715 -3.2359156 0 1441590 -3.2359156 -3.2359156 -2.6871773e-06 9.561305e-06 9.1765177e-05 -0.00010938801 -3.2359156 0 Loop time of 3.94397 on 1 procs for 354 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 = -3.2359028239 -3.23591560427 -3.23591560427 Force two-norm initial, final = 0.0148163 2.27987e-07 Force max component initial, final = 0.00935633 1.5742e-07 Final line search alpha, max atom move = 0.5 7.87098e-08 Iterations, force evaluations = 354 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6392 | 3.6392 | 3.6392 | 0.0 | 92.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098765 | 0.098765 | 0.098765 | 0.0 | 2.50 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.02 Other | | 0.2051 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441590 -3.2356263 -3.2356263 0.90802108 6.6017268 -6.2579014 2.3802379 -3.2356263 0 1441600 -3.2356305 -3.2356305 -0.03930899 -0.049635339 -0.041760101 -0.026531528 -3.2356305 0 1441700 -3.2356309 -3.2356309 -0.053012856 -0.12482026 -0.026892931 -0.0073253784 -3.2356309 0 1441800 -3.235631 -3.235631 0.027458445 0.057945669 0.0049534598 0.019476206 -3.235631 0 1441900 -3.235631 -3.235631 -6.4828333e-05 -0.011305321 0.0041225505 0.0069882852 -3.235631 0 1442000 -3.235631 -3.235631 -0.011396498 -0.013544144 -0.012097772 -0.0085475787 -3.235631 0 1442100 -3.235631 -3.235631 0.00016433792 -0.00020878374 0.00088778009 -0.00018598259 -3.235631 0 1442157 -3.235631 -3.235631 -1.8381288e-06 -1.6331946e-06 6.2954547e-06 -1.0176646e-05 -3.235631 0 Loop time of 6.32165 on 1 procs for 567 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23562625043 -3.23563101364 -3.23563101364 Force two-norm initial, final = 0.0135642 2.29643e-08 Force max component initial, final = 0.00949938 1.46432e-08 Final line search alpha, max atom move = 1 1.46432e-08 Iterations, force evaluations = 567 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7949 | 5.7949 | 5.7949 | 0.0 | 91.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18058 | 0.18058 | 0.18058 | 0.0 | 2.86 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.02 Other | | 0.3447 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442157 -3.2342837 -3.2342837 4.0224191 6.2608189 -5.4522013 11.25864 -3.2342837 0 1442200 -3.2343372 -3.2343372 -0.2990752 0.29779033 -0.27620709 -0.91880883 -3.2343372 0 1442300 -3.2343403 -3.2343403 0.03958189 0.04392218 0.35251266 -0.27768917 -3.2343403 0 1442400 -3.2343409 -3.2343409 -0.034548705 0.07928298 0.014276141 -0.19720523 -3.2343409 0 1442500 -3.2343411 -3.2343411 -0.068733024 -0.086348972 -0.05591254 -0.063937559 -3.2343411 0 1442600 -3.2343412 -3.2343412 0.00024753539 0.0016682948 0.00066352378 -0.0015892124 -3.2343412 0 1442700 -3.2343412 -3.2343412 -0.00028429737 -0.00019887275 7.1684383e-05 -0.00072570375 -3.2343412 0 1442800 -3.2343412 -3.2343412 -2.6462121e-05 -3.3596325e-05 -5.6097178e-05 1.0307141e-05 -3.2343412 0 1442857 -3.2343412 -3.2343412 -2.6085361e-07 -1.3285452e-06 -5.7869344e-07 1.1246778e-06 -3.2343412 0 Loop time of 7.84251 on 1 procs for 700 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 = -3.23428370461 -3.23434118561 -3.23434118561 Force two-norm initial, final = 0.0206424 3.93282e-09 Force max component initial, final = 0.016201 1.91186e-09 Final line search alpha, max atom move = 1 1.91186e-09 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.105 | 7.105 | 7.105 | 0.0 | 90.60 Neigh | 0.0015461 | 0.0015461 | 0.0015461 | 0.0 | 0.02 Comm | 0.17174 | 0.17174 | 0.17174 | 0.0 | 2.19 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.017875 | 0.017875 | 0.017875 | 0.0 | 0.23 Other | | 0.546 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25066 ave 25066 max 25066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25066 Ave neighs/atom = 216.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442857 -3.2319618 -3.2319618 7.0805093 5.2640625 -4.2344018 20.211867 -3.2319618 0 1442900 -3.23213 -3.23213 -1.3490496 -1.1445275 -0.81971264 -2.0829087 -3.23213 0 1443000 -3.2321355 -3.2321355 0.0075855146 0.0015773081 0.017555999 0.0036232365 -3.2321355 0 1443100 -3.2321355 -3.2321355 -0.00028516753 -0.00077020323 -0.00011725199 3.1952628e-05 -3.2321355 0 1443129 -3.2321355 -3.2321355 0.00031949839 0.00017930526 0.00050244949 0.0002767404 -3.2321355 0 Loop time of 3.03509 on 1 procs for 272 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 = -3.23196182663 -3.23213548015 -3.23213548015 Force two-norm initial, final = 0.0317398 9.75638e-07 Force max component initial, final = 0.0290903 7.23514e-07 Final line search alpha, max atom move = 1 7.23514e-07 Iterations, force evaluations = 272 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7274 | 2.7274 | 2.7274 | 0.0 | 89.86 Neigh | 0.072956 | 0.072956 | 0.072956 | 0.0 | 2.40 Comm | 0.063061 | 0.063061 | 0.063061 | 0.0 | 2.08 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.02 Other | | 0.171 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25058 ave 25058 max 25058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25058 Ave neighs/atom = 216.017 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443129 -3.2290012 -3.2290012 9.4014305 3.7945401 -2.9196495 27.329401 -3.2290012 0 1443200 -3.2293034 -3.2293034 -0.35430205 -0.19627517 -0.68363337 -0.18299761 -3.2293034 0 1443300 -3.2293048 -3.2293048 -0.040097705 -0.0047291828 -0.096075145 -0.019488786 -3.2293048 0 1443400 -3.2293048 -3.2293048 -0.030709862 -0.017126905 -0.18684305 0.11184037 -3.2293048 0 1443500 -3.2293049 -3.2293049 -0.003541182 -0.0050578711 0.0038367035 -0.0094023782 -3.2293049 0 1443600 -3.2293049 -3.2293049 0.00068819011 -0.0034401331 0.00726964 -0.0017649366 -3.2293049 0 1443700 -3.2293049 -3.2293049 0.00048330015 -0.003618031 0.0048437933 0.0002241381 -3.2293049 0 1443800 -3.2293049 -3.2293049 -0.001445694 -0.0052795311 0.001739217 -0.00079676803 -3.2293049 0 1443900 -3.2293049 -3.2293049 0.00068117322 0.00089116631 0.00071536964 0.00043698372 -3.2293049 0 1444000 -3.2293049 -3.2293049 0.00031967593 0.000615533 0.00073660974 -0.00039311494 -3.2293049 0 1444100 -3.2293049 -3.2293049 -1.1188279e-05 1.7775321e-06 4.2817737e-05 -7.8160105e-05 -3.2293049 0 1444186 -3.2293049 -3.2293049 1.3146717e-09 -1.1370508e-09 3.461084e-09 1.6199818e-09 -3.2293049 0 Loop time of 11.9231 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 = -3.22900119217 -3.22930486128 -3.22930486128 Force two-norm initial, final = 0.04141 4.07496e-10 Force max component initial, final = 0.0393481 8.00216e-11 Final line search alpha, max atom move = 0.5 4.00108e-11 Iterations, force evaluations = 1057 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.678 | 10.678 | 10.678 | 0.0 | 89.56 Neigh | 0.042069 | 0.042069 | 0.042069 | 0.0 | 0.35 Comm | 0.31049 | 0.31049 | 0.31049 | 0.0 | 2.60 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.018649 | 0.018649 | 0.018649 | 0.0 | 0.16 Other | | 0.8732 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 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 : 1444186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444186 -3.2258141 -3.2258141 10.654098 2.2543004 -1.7691108 31.477106 -3.2258141 0 1444200 -3.2261596 -3.2261596 -1.2146746 -4.2856266 2.5529301 -1.9113274 -3.2261596 0 1444300 -3.2262016 -3.2262016 -0.42547451 -0.67478236 -0.90182336 0.3001822 -3.2262016 0 1444400 -3.2262031 -3.2262031 0.18451565 0.30149591 0.30501863 -0.052967595 -3.2262031 0 1444500 -3.2262039 -3.2262039 -0.1610109 -0.19347553 -0.21228257 -0.077274594 -3.2262039 0 1444600 -3.2262043 -3.2262043 -0.14992161 -0.17483573 -0.22059028 -0.054338811 -3.2262043 0 1444700 -3.2262043 -3.2262043 -0.0032048371 0.0062620147 -0.045829777 0.029953251 -3.2262043 0 1444800 -3.2262043 -3.2262043 0.011212825 0.0091036266 -2.6180364e-05 0.024561027 -3.2262043 0 1444892 -3.2262043 -3.2262043 -5.0163908e-07 -1.620498e-06 8.3898206e-06 -8.2742398e-06 -3.2262043 0 Loop time of 8.01486 on 1 procs for 706 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 = -3.225814053 -3.22620431597 -3.22620431597 Force two-norm initial, final = 0.0471805 2.69815e-07 Force max component initial, final = 0.0453419 4.66781e-08 Final line search alpha, max atom move = 0.5 2.33391e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2894 | 7.2894 | 7.2894 | 0.0 | 90.95 Neigh | 0.0076153 | 0.0076153 | 0.0076153 | 0.0 | 0.10 Comm | 0.20017 | 0.20017 | 0.20017 | 0.0 | 2.50 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0018198 | 0.0018198 | 0.0018198 | 0.0 | 0.02 Other | | 0.5156 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 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 : 1444892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444892 -3.2227183 -3.2227183 10.88879 0.93644333 -0.91588483 32.64581 -3.2227183 0 1444900 -3.2230023 -3.2230023 -9.192344 -13.381244 -12.405093 -1.790695 -3.2230023 0 1445000 -3.2231264 -3.2231264 -0.49590718 -0.80731116 -1.0182821 0.33787169 -3.2231264 0 1445100 -3.2231285 -3.2231285 -0.2466426 -0.045096991 -0.5729585 -0.12187232 -3.2231285 0 1445200 -3.2231299 -3.2231299 -0.22924897 -0.2379297 -0.37069489 -0.07912233 -3.2231299 0 1445300 -3.2231305 -3.2231305 -0.021922116 -0.02273748 -0.021959512 -0.021069355 -3.2231305 0 1445400 -3.2231305 -3.2231305 0.0013062661 0.0024282023 0.002345114 -0.00085451808 -3.2231305 0 1445500 -3.2231305 -3.2231305 1.1629405e-05 -6.7786382e-06 -6.9694348e-05 0.0001113612 -3.2231305 0 1445599 -3.2231305 -3.2231305 6.8044182e-08 -3.4073981e-08 6.556727e-08 1.7263926e-07 -3.2231305 0 Loop time of 8.01915 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 = -3.2227182774 -3.22313049371 -3.22313049371 Force two-norm initial, final = 0.0487503 4.06077e-09 Force max component initial, final = 0.0470525 9.19152e-10 Final line search alpha, max atom move = 0.5 4.59576e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.166 | 7.166 | 7.166 | 0.0 | 89.36 Neigh | 0.02173 | 0.02173 | 0.02173 | 0.0 | 0.27 Comm | 0.20509 | 0.20509 | 0.20509 | 0.0 | 2.56 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.001775 | 0.001775 | 0.001775 | 0.0 | 0.02 Other | | 0.6243 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1445599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445599 -3.2198943 -3.2198943 10.388007 -0.023024252 -0.34702319 31.534068 -3.2198943 0 1445600 -3.2199132 -3.2199132 -6.4556955 -7.7176582 -7.5379127 -4.1115157 -3.2199132 0 1445700 -3.2202709 -3.2202709 0.43460731 1.4116459 -0.11827802 0.010454106 -3.2202709 0 1445800 -3.2202751 -3.2202751 -0.028765213 -0.27758751 0.13698923 0.054302641 -3.2202751 0 1445900 -3.2202762 -3.2202762 0.027560171 -0.051732655 0.012749296 0.12166387 -3.2202762 0 1446000 -3.2202765 -3.2202765 0.011490707 0.013927344 0.0078970224 0.012647755 -3.2202765 0 1446100 -3.2202765 -3.2202765 0.00015383964 0.0011092237 -0.0027898861 0.0021421814 -3.2202765 0 1446200 -3.2202765 -3.2202765 -1.3363702e-06 -2.2153335e-06 -1.2461916e-06 -5.475855e-07 -3.2202765 0 1446261 -3.2202765 -3.2202765 -4.4226456e-09 -9.3578081e-08 6.9758877e-09 7.3334256e-08 -3.2202765 0 Loop time of 7.43858 on 1 procs for 662 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21989428726 -3.22027650024 -3.22027650024 Force two-norm initial, final = 0.0470303 2.1767e-10 Force max component initial, final = 0.0454787 1.35059e-10 Final line search alpha, max atom move = 1 1.35059e-10 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5626 | 6.5626 | 6.5626 | 0.0 | 88.22 Neigh | 0.035672 | 0.035672 | 0.035672 | 0.0 | 0.48 Comm | 0.25089 | 0.25089 | 0.25089 | 0.0 | 3.37 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.0015926 | 0.0015926 | 0.0015926 | 0.0 | 0.02 Other | | 0.5876 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446261 -3.2174181 -3.2174181 9.4342753 -0.62595327 -0.029039236 28.957818 -3.2174181 0 1446300 -3.2177264 -3.2177264 1.8001079 2.0082504 3.4275481 -0.035474788 -3.2177264 0 1446400 -3.2177408 -3.2177408 0.06558864 0.067767786 -0.059588569 0.1885867 -3.2177408 0 1446500 -3.2177417 -3.2177417 -0.013974262 -0.040940152 0.028574725 -0.029557358 -3.2177417 0 1446600 -3.2177418 -3.2177418 -0.019034883 -0.0044069891 -0.022822127 -0.029875533 -3.2177418 0 1446700 -3.2177418 -3.2177418 0.0011199155 0.0005322313 0.0016246329 0.0012028824 -3.2177418 0 1446800 -3.2177418 -3.2177418 0.00017364034 8.3786475e-05 0.00029296611 0.00014416843 -3.2177418 0 1446900 -3.2177418 -3.2177418 1.8575665e-05 9.8092051e-06 3.0949872e-05 1.4967918e-05 -3.2177418 0 1446965 -3.2177418 -3.2177418 6.1226934e-06 -7.2557975e-06 2.326369e-05 2.3601876e-06 -3.2177418 0 Loop time of 7.95384 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 = -3.21741813864 -3.21774179285 -3.21774179285 Force two-norm initial, final = 0.0431752 5.74038e-08 Force max component initial, final = 0.0417896 3.35903e-08 Final line search alpha, max atom move = 0.5 1.67952e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2143 | 7.2143 | 7.2143 | 0.0 | 90.70 Neigh | 0.019355 | 0.019355 | 0.019355 | 0.0 | 0.24 Comm | 0.24505 | 0.24505 | 0.24505 | 0.0 | 3.08 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.001694 | 0.001694 | 0.001694 | 0.0 | 0.02 Other | | 0.4731 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446965 -3.215306 -3.215306 8.2853654 -0.92640349 0.14735984 25.63514 -3.215306 0 1447000 -3.215547 -3.215547 2.0864526 2.6737476 0.21637344 3.3692367 -3.215547 0 1447100 -3.2155604 -3.2155604 -0.032560551 0.30490744 -0.016552713 -0.38603638 -3.2155604 0 1447200 -3.2155615 -3.2155615 0.0083404883 -0.086156011 0.065016442 0.046161034 -3.2155615 0 1447300 -3.2155618 -3.2155618 0.0049753559 0.077960227 -0.048917195 -0.014116964 -3.2155618 0 1447400 -3.215562 -3.215562 0.00024162309 -0.00053573706 0.00016920792 0.0010913984 -3.215562 0 1447500 -3.215562 -3.215562 0.00037304795 0.00032061895 0.00058365523 0.00021486966 -3.215562 0 1447600 -3.215562 -3.215562 -1.5515707e-05 -5.6841012e-05 -1.3292498e-05 2.3586389e-05 -3.215562 0 1447640 -3.215562 -3.215562 5.5940991e-06 3.6474648e-06 4.8079639e-06 8.3268686e-06 -3.215562 0 Loop time of 7.52069 on 1 procs for 675 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 = -3.21530603848 -3.21556195452 -3.21556195452 Force two-norm initial, final = 0.0382214 1.74607e-08 Force max component initial, final = 0.0370171 1.2024e-08 Final line search alpha, max atom move = 1 1.2024e-08 Iterations, force evaluations = 675 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8379 | 6.8379 | 6.8379 | 0.0 | 90.92 Neigh | 0.019407 | 0.019407 | 0.019407 | 0.0 | 0.26 Comm | 0.2153 | 0.2153 | 0.2153 | 0.0 | 2.86 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.018044 | 0.018044 | 0.018044 | 0.0 | 0.24 Other | | 0.4297 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447640 -3.2135444 -3.2135444 7.0580909 -1.0443414 0.22175027 21.996864 -3.2135444 0 1447700 -3.2137284 -3.2137284 -0.50696704 -0.83507734 -1.026593 0.34076921 -3.2137284 0 1447800 -3.2137348 -3.2137348 0.62074432 0.64526776 0.75716578 0.45979943 -3.2137348 0 1447900 -3.2137353 -3.2137353 -0.051758416 -0.02951196 -0.034658927 -0.091104361 -3.2137353 0 1448000 -3.2137353 -3.2137353 0.030592528 0.072422991 0.016036839 0.0033177543 -3.2137353 0 1448100 -3.2137354 -3.2137354 0.0072607958 0.0081095226 0.020067792 -0.0063949273 -3.2137354 0 1448200 -3.2137354 -3.2137354 1.6097645e-05 -5.5983236e-06 3.5511221e-05 1.8380038e-05 -3.2137354 0 1448300 -3.2137354 -3.2137354 2.220739e-07 -6.1555165e-08 1.7196351e-07 5.5581336e-07 -3.2137354 0 1448358 -3.2137354 -3.2137354 1.0960932e-10 -1.8328492e-09 1.0064438e-09 1.1552333e-09 -3.2137354 0 Loop time of 8.1179 on 1 procs for 718 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 = -3.21354441258 -3.21373536106 -3.21373536106 Force two-norm initial, final = 0.0328023 1.03292e-11 Force max component initial, final = 0.0317813 2.64957e-12 Final line search alpha, max atom move = 0.5 1.32478e-12 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3017 | 7.3017 | 7.3017 | 0.0 | 89.95 Neigh | 0.040447 | 0.040447 | 0.040447 | 0.0 | 0.50 Comm | 0.24361 | 0.24361 | 0.24361 | 0.0 | 3.00 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 0.02 Other | | 0.5301 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 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 : 1448358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448358 -3.2121082 -3.2121082 5.8414038 -1.0126934 0.22844819 18.308457 -3.2121082 0 1448400 -3.2122377 -3.2122377 -0.25896161 0.099993578 -0.81184785 -0.065030568 -3.2122377 0 1448500 -3.2122426 -3.2122426 -0.01330666 -0.033982749 0.019137409 -0.02507464 -3.2122426 0 1448600 -3.2122427 -3.2122427 -0.0090523369 -0.032449409 0.0060963307 -0.00080393217 -3.2122427 0 1448700 -3.2122427 -3.2122427 -0.0038838033 -0.01221783 -0.002946459 0.0035128789 -3.2122427 0 1448800 -3.2122427 -3.2122427 0.0018276495 0.0029547524 0.0030244185 -0.00049622231 -3.2122427 0 1448900 -3.2122427 -3.2122427 0.0004056825 0.00010366493 9.9363255e-05 0.0010140193 -3.2122427 0 1449000 -3.2122427 -3.2122427 -0.00051204686 -0.00095921426 -0.00090334632 0.00032642 -3.2122427 0 1449100 -3.2122427 -3.2122427 -0.00010412237 -0.00031287095 -6.9894448e-05 7.0398284e-05 -3.2122427 0 1449200 -3.2122427 -3.2122427 6.3754979e-05 2.7129884e-05 7.9364094e-05 8.477096e-05 -3.2122427 0 1449300 -3.2122427 -3.2122427 4.2839575e-06 1.1960884e-05 1.3296974e-05 -1.2405985e-05 -3.2122427 0 1449400 -3.2122427 -3.2122427 -4.7530337e-06 -3.0939429e-06 -4.4381549e-06 -6.7270032e-06 -3.2122427 0 1449413 -3.2122427 -3.2122427 8.8436283e-08 1.3198427e-07 1.0896024e-07 2.4364339e-08 -3.2122427 0 Loop time of 11.7688 on 1 procs for 1055 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 = -3.21210822393 -3.212242746 -3.212242746 Force two-norm initial, final = 0.0273071 5.77791e-10 Force max component initial, final = 0.0264655 1.90876e-10 Final line search alpha, max atom move = 0.5 9.54379e-11 Iterations, force evaluations = 1055 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.616 | 10.616 | 10.616 | 0.0 | 90.20 Neigh | 0.0046966 | 0.0046966 | 0.0046966 | 0.0 | 0.04 Comm | 0.30306 | 0.30306 | 0.30306 | 0.0 | 2.58 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.018611 | 0.018611 | 0.018611 | 0.0 | 0.16 Other | | 0.8263 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449413 -3.2109706 -3.2109706 4.6860883 -0.88353882 0.21578611 14.726018 -3.2109706 0 1449500 -3.2110585 -3.2110585 0.099745397 -0.036390333 0.24088851 0.094738011 -3.2110585 0 1449600 -3.2110592 -3.2110592 -0.0093115083 -0.064538677 -0.013145965 0.049750117 -3.2110592 0 1449700 -3.2110592 -3.2110592 -0.0035418782 -0.013792733 0.0049558113 -0.001788713 -3.2110592 0 1449800 -3.2110592 -3.2110592 -0.00098458862 0.00062890978 -0.00016350692 -0.0034191687 -3.2110592 0 1449871 -3.2110592 -3.2110592 0.00019286444 0.00043528242 0.00011247191 3.0838984e-05 -3.2110592 0 Loop time of 5.22703 on 1 procs for 458 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21097059182 -3.21105917801 -3.21105917801 Force two-norm initial, final = 0.021966 6.5833e-07 Force max component initial, final = 0.0212961 6.29724e-07 Final line search alpha, max atom move = 1 6.29724e-07 Iterations, force evaluations = 458 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6422 | 4.6422 | 4.6422 | 0.0 | 88.81 Neigh | 0.055669 | 0.055669 | 0.055669 | 0.0 | 1.07 Comm | 0.14254 | 0.14254 | 0.14254 | 0.0 | 2.73 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.02 Other | | 0.3853 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449871 -3.210107 -3.210107 3.5802544 -0.7182152 0.17716701 11.281811 -3.210107 0 1449900 -3.2101566 -3.2101566 0.40949163 0.70004235 0.34808587 0.18034666 -3.2101566 0 1450000 -3.21016 -3.21016 -0.095143355 -0.067632596 -0.075432232 -0.14236524 -3.21016 0 1450100 -3.21016 -3.21016 -0.0124555 0.0070640465 -0.011624697 -0.032805848 -3.21016 0 1450200 -3.21016 -3.21016 -4.4217455e-05 0.00012659002 1.0742934e-05 -0.00026998531 -3.21016 0 1450241 -3.21016 -3.21016 1.0169914e-06 -2.4799987e-05 0.00010924473 -8.1393768e-05 -3.21016 0 Loop time of 4.16447 on 1 procs for 370 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 = -3.21010703771 -3.21016004485 -3.21016004485 Force two-norm initial, final = 0.0168307 2.70892e-07 Force max component initial, final = 0.0163211 1.58082e-07 Final line search alpha, max atom move = 0.5 7.90409e-08 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.767 | 3.767 | 3.767 | 0.0 | 90.46 Neigh | 0.0031066 | 0.0031066 | 0.0031066 | 0.0 | 0.07 Comm | 0.084421 | 0.084421 | 0.084421 | 0.0 | 2.03 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.02 Other | | 0.3089 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450241 -3.2094966 -3.2094966 2.524748 -0.53752899 0.12757054 7.9842025 -3.2094966 0 1450300 -3.2095226 -3.2095226 0.87610098 0.45975523 1.133594 1.0349538 -3.2095226 0 1450400 -3.2095238 -3.2095238 0.032731275 0.024439164 0.050750729 0.023003931 -3.2095238 0 1450500 -3.2095238 -3.2095238 0.017209794 0.016802421 0.041724226 -0.0068972633 -3.2095238 0 1450600 -3.2095238 -3.2095238 -0.00011098794 0.00032890444 -0.00088273303 0.00022086477 -3.2095238 0 1450700 -3.2095238 -3.2095238 0.00038403414 0.00055652611 0.00062699771 -3.1421397e-05 -3.2095238 0 1450800 -3.2095238 -3.2095238 7.0066941e-05 -5.1405106e-06 -3.8119026e-05 0.00025346036 -3.2095238 0 1450881 -3.2095238 -3.2095238 -5.4050118e-05 -9.057896e-05 -7.8473431e-05 6.9020369e-06 -3.2095238 0 Loop time of 7.15471 on 1 procs for 640 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 = -3.20949658839 -3.20952380936 -3.20952380936 Force two-norm initial, final = 0.0119147 1.74217e-07 Force max component initial, final = 0.0115538 1.31103e-07 Final line search alpha, max atom move = 1 1.31103e-07 Iterations, force evaluations = 640 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2948 | 6.2948 | 6.2948 | 0.0 | 87.98 Neigh | 0.019459 | 0.019459 | 0.019459 | 0.0 | 0.27 Comm | 0.18328 | 0.18328 | 0.18328 | 0.0 | 2.56 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.0015285 | 0.0015285 | 0.0015285 | 0.0 | 0.02 Other | | 0.6554 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450881 -3.2091243 -3.2091243 1.5432221 -0.32832421 0.083563758 4.8744267 -3.2091243 0 1450900 -3.2091331 -3.2091331 0.019214186 -0.19619325 -0.063246853 0.31708266 -3.2091331 0 1451000 -3.2091345 -3.2091345 0.054279798 0.025000703 0.069897936 0.067940754 -3.2091345 0 1451100 -3.2091346 -3.2091346 -0.00043086168 -0.00076509196 0.0082533636 -0.0087808567 -3.2091346 0 1451200 -3.2091346 -3.2091346 0.00077324876 0.0037314224 -0.013784193 0.012372517 -3.2091346 0 1451300 -3.2091346 -3.2091346 -0.0042871654 -0.010610476 -6.6720365e-05 -0.0021842993 -3.2091346 0 1451400 -3.2091346 -3.2091346 0.00019468379 0.001676117 -0.0023033184 0.0012112527 -3.2091346 0 1451500 -3.2091346 -3.2091346 7.8903389e-05 1.5041951e-05 -7.1533444e-06 0.00022882156 -3.2091346 0 1451597 -3.2091346 -3.2091346 7.195655e-07 5.3172349e-07 7.9987175e-07 8.2710126e-07 -3.2091346 0 Loop time of 7.971 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 = -3.20912425912 -3.20913458707 -3.20913458707 Force two-norm initial, final = 0.00727408 1.49117e-08 Force max component initial, final = 0.00705515 2.85097e-09 Final line search alpha, max atom move = 0.5 1.42548e-09 Iterations, force evaluations = 716 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1716 | 7.1716 | 7.1716 | 0.0 | 89.97 Neigh | 0.017848 | 0.017848 | 0.017848 | 0.0 | 0.22 Comm | 0.16703 | 0.16703 | 0.16703 | 0.0 | 2.10 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.0016565 | 0.0016565 | 0.0016565 | 0.0 | 0.02 Other | | 0.6126 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451597 -3.2089806 -3.2089806 0.60141503 -0.12700306 0.028625686 1.9026225 -3.2089806 0 1451600 -3.2089811 -3.2089811 0.96262911 0.73405827 -0.35429207 2.5081211 -3.2089811 0 1451700 -3.2089822 -3.2089822 0.0086156503 -0.0010639559 0.0081920321 0.018718875 -3.2089822 0 1451800 -3.2089822 -3.2089822 0.0006729598 0.0006971873 0.00078458378 0.00053710832 -3.2089822 0 1451883 -3.2089822 -3.2089822 1.3459811e-05 1.2704441e-05 1.8115231e-05 9.5597609e-06 -3.2089822 0 Loop time of 3.19682 on 1 procs for 286 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2089805843 -3.20898218331 -3.20898218331 Force two-norm initial, final = 0.00283851 3.63631e-08 Force max component initial, final = 0.00275417 2.62242e-08 Final line search alpha, max atom move = 1 2.62242e-08 Iterations, force evaluations = 286 571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8079 | 2.8079 | 2.8079 | 0.0 | 87.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063672 | 0.063672 | 0.063672 | 0.0 | 1.99 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.02 Other | | 0.3245 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451883 -3.209062 -3.209062 -0.30692863 0.071665727 -0.020023679 -0.97242794 -3.209062 0 1451900 -3.2090623 -3.2090623 0.17702318 0.099857187 0.23680111 0.19441125 -3.2090623 0 1452000 -3.2090624 -3.2090624 0.054957319 0.054862293 0.067296893 0.042712772 -3.2090624 0 1452100 -3.2090624 -3.2090624 0.011108164 0.022851332 0.008238763 0.0022343962 -3.2090624 0 1452200 -3.2090624 -3.2090624 0.0030811355 0.0069856699 0.00026901496 0.0019887217 -3.2090624 0 1452300 -3.2090624 -3.2090624 0.0003849826 0.00035621274 -0.00012553156 0.00092426661 -3.2090624 0 1452400 -3.2090624 -3.2090624 -1.2515372e-05 -1.1594778e-05 -4.6804706e-07 -2.5483291e-05 -3.2090624 0 1452430 -3.2090624 -3.2090624 7.5579421e-05 6.3622866e-05 0.00010473003 5.8385367e-05 -3.2090624 0 Loop time of 6.07077 on 1 procs for 547 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20906198948 -3.20906242232 -3.20906242232 Force two-norm initial, final = 0.00145258 1.98312e-07 Force max component initial, final = 0.00140772 1.51608e-07 Final line search alpha, max atom move = 1 1.51608e-07 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5814 | 5.5814 | 5.5814 | 0.0 | 91.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15898 | 0.15898 | 0.15898 | 0.0 | 2.62 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.017598 | 0.017598 | 0.017598 | 0.0 | 0.29 Other | | 0.3125 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 1452430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452430 -3.2093707 -3.2093707 -1.2087656 0.25844439 -0.069378204 -3.8153631 -3.2093707 0 1452500 -3.2093771 -3.2093771 -0.060059342 -0.10434318 -0.26284012 0.18700527 -3.2093771 0 1452600 -3.2093773 -3.2093773 0.0046897277 -0.012724096 0.042062451 -0.015269172 -3.2093773 0 1452700 -3.2093773 -3.2093773 -0.015915463 -0.067281256 0.00024848347 0.019286384 -3.2093773 0 1452800 -3.2093773 -3.2093773 0.015602308 0.015515325 0.012407997 0.0188836 -3.2093773 0 1452900 -3.2093773 -3.2093773 0.00034900688 -0.0027498875 0.0034161982 0.00038071 -3.2093773 0 1453000 -3.2093773 -3.2093773 -0.0016912639 -0.00077812689 -0.002612973 -0.0016826918 -3.2093773 0 1453100 -3.2093773 -3.2093773 -0.00067706201 0.00034396951 -0.0017175838 -0.00065757175 -3.2093773 0 1453140 -3.2093773 -3.2093773 8.6864105e-06 1.4280006e-05 4.3732185e-06 7.406007e-06 -3.2093773 0 Loop time of 7.87611 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 = -3.20937070361 -3.20937734242 -3.20937734242 Force two-norm initial, final = 0.00569262 2.40683e-07 Force max component initial, final = 0.00552312 5.03667e-08 Final line search alpha, max atom move = 0.5 2.51833e-08 Iterations, force evaluations = 710 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0572 | 7.0572 | 7.0572 | 0.0 | 89.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21934 | 0.21934 | 0.21934 | 0.0 | 2.78 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0016572 | 0.0016572 | 0.0016572 | 0.0 | 0.02 Other | | 0.5976 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453140 -3.2099151 -3.2099151 -2.1047077 0.41834891 -0.11708356 -6.6153883 -3.2099151 0 1453200 -3.2099352 -3.2099352 0.02026841 -0.012871695 -0.00064540888 0.074322333 -3.2099352 0 1453300 -3.2099354 -3.2099354 0.047035192 0.033570409 0.046058899 0.061476268 -3.2099354 0 1453400 -3.2099354 -3.2099354 0.00027540533 0.00026558503 0.00035190701 0.00020872393 -3.2099354 0 1453500 -3.2099354 -3.2099354 -5.7237582e-06 -2.5420609e-05 -2.0645095e-07 8.4557856e-06 -3.2099354 0 1453515 -3.2099354 -3.2099354 -1.8643763e-07 -5.1060448e-07 -1.4696256e-07 9.8254158e-08 -3.2099354 0 Loop time of 4.14755 on 1 procs for 375 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 = -3.20991513793 -3.20993542634 -3.20993542634 Force two-norm initial, final = 0.00986729 1.10801e-08 Force max component initial, final = 0.00957544 2.43408e-09 Final line search alpha, max atom move = 0.5 1.21704e-09 Iterations, force evaluations = 375 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7479 | 3.7479 | 3.7479 | 0.0 | 90.36 Neigh | 0.018006 | 0.018006 | 0.018006 | 0.0 | 0.43 Comm | 0.067486 | 0.067486 | 0.067486 | 0.0 | 1.63 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.02 Other | | 0.3132 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453515 -3.2107094 -3.2107094 -2.9952573 0.56696671 -0.16090576 -9.3918329 -3.2107094 0 1453600 -3.2107497 -3.2107497 0.10887719 0.17691963 0.15824952 -0.0085375687 -3.2107497 0 1453700 -3.2107507 -3.2107507 0.037922333 -0.0030235251 0.037948278 0.078842248 -3.2107507 0 1453800 -3.2107509 -3.2107509 0.048319171 0.085480468 -0.0032468543 0.062723899 -3.2107509 0 1453900 -3.2107509 -3.2107509 0.0081757047 0.014937288 0.012250351 -0.0026605252 -3.2107509 0 1454000 -3.2107509 -3.2107509 -0.0019696175 -0.0030992617 -0.0024549118 -0.00035467882 -3.2107509 0 1454100 -3.2107509 -3.2107509 1.0626372e-06 9.7304571e-07 1.5565327e-06 6.583333e-07 -3.2107509 0 1454107 -3.2107509 -3.2107509 -2.0154594e-09 7.5444738e-07 3.6805156e-07 -1.1285453e-06 -3.2107509 0 Loop time of 6.61139 on 1 procs for 592 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 = -3.21070940895 -3.21075094471 -3.21075094471 Force two-norm initial, final = 0.0140074 2.17055e-09 Force max component initial, final = 0.0135917 1.63319e-09 Final line search alpha, max atom move = 1 1.63319e-09 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8938 | 5.8938 | 5.8938 | 0.0 | 89.15 Neigh | 0.017818 | 0.017818 | 0.017818 | 0.0 | 0.27 Comm | 0.1929 | 0.1929 | 0.1929 | 0.0 | 2.92 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.017848 | 0.017848 | 0.017848 | 0.0 | 0.27 Other | | 0.4888 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454107 -3.2117726 -3.2117726 -3.9020949 0.67888134 -0.20400589 -12.18116 -3.2117726 0 1454200 -3.2118434 -3.2118434 -0.02994965 -0.082726632 0.14413835 -0.15126067 -3.2118434 0 1454300 -3.2118435 -3.2118435 0.0099645936 -0.014435785 0.0024395899 0.041889976 -3.2118435 0 1454400 -3.2118436 -3.2118436 0.019955061 0.034061652 0.0071032436 0.018700287 -3.2118436 0 1454500 -3.2118436 -3.2118436 0.00044925792 -0.00010493807 0.0011850744 0.00026763744 -3.2118436 0 1454600 -3.2118436 -3.2118436 0.00042399422 0.0019891083 -0.0010371416 0.00032001604 -3.2118436 0 1454700 -3.2118436 -3.2118436 -6.2079121e-08 -3.7840322e-06 -1.2035272e-06 4.801322e-06 -3.2118436 0 1454800 -3.2118436 -3.2118436 -2.4881333e-07 -3.3592147e-07 -1.183476e-07 -2.9217091e-07 -3.2118436 0 1454900 -3.2118436 -3.2118436 -5.0677285e-08 -2.1756516e-08 -1.6261318e-08 -1.1401402e-07 -3.2118436 0 1455000 -3.2118436 -3.2118436 -2.1312855e-09 -6.3104276e-10 6.5371315e-10 -6.4165268e-09 -3.2118436 0 1455100 -3.2118436 -3.2118436 -2.3480638e-11 3.3128261e-10 3.6223368e-10 -7.6395821e-10 -3.2118436 0 1455148 -3.2118436 -3.2118436 1.0606363e-10 9.4685037e-10 6.9397583e-10 -1.3226353e-09 -3.2118436 0 Loop time of 11.5632 on 1 procs for 1041 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 = -3.21177263228 -3.21184356313 -3.21184356313 Force two-norm initial, final = 0.0181642 2.63547e-12 Force max component initial, final = 0.0176239 1.91357e-12 Final line search alpha, max atom move = 1 1.91357e-12 Iterations, force evaluations = 1041 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.499 | 10.499 | 10.499 | 0.0 | 90.80 Neigh | 0.0015452 | 0.0015452 | 0.0015452 | 0.0 | 0.01 Comm | 0.24578 | 0.24578 | 0.24578 | 0.0 | 2.13 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0023746 | 0.0023746 | 0.0023746 | 0.0 | 0.02 Other | | 0.8137 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455148 -3.2131283 -3.2131283 -4.8128759 0.76162097 -0.22518809 -14.975061 -3.2131283 0 1455200 -3.2132318 -3.2132318 0.76434781 0.38079679 0.14163257 1.7706141 -3.2132318 0 1455300 -3.2132359 -3.2132359 0.27263156 0.60452799 0.046150764 0.16721593 -3.2132359 0 1455400 -3.2132369 -3.2132369 0.036138739 -0.018516544 0.2044069 -0.077474143 -3.2132369 0 1455500 -3.213237 -3.213237 0.0081250903 0.013675509 0.01278079 -0.0020810281 -3.213237 0 1455600 -3.213237 -3.213237 0.0013785652 0.0013411299 0.0014301598 0.0013644058 -3.213237 0 1455700 -3.213237 -3.213237 -2.4052175e-05 -2.0760778e-05 -1.8809109e-05 -3.2586638e-05 -3.213237 0 1455800 -3.213237 -3.213237 1.0401301e-07 1.4668177e-07 7.4552439e-08 9.0804828e-08 -3.213237 0 1455834 -3.213237 -3.213237 9.0919449e-08 1.1175149e-07 9.7303498e-08 6.3703359e-08 -3.213237 0 Loop time of 7.67434 on 1 procs for 686 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 = -3.21312826181 -3.21323699813 -3.21323699813 Force two-norm initial, final = 0.0223269 2.34954e-10 Force max component initial, final = 0.0216589 1.61559e-10 Final line search alpha, max atom move = 1 1.61559e-10 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9957 | 6.9957 | 6.9957 | 0.0 | 91.16 Neigh | 0.035724 | 0.035724 | 0.035724 | 0.0 | 0.47 Comm | 0.15322 | 0.15322 | 0.15322 | 0.0 | 2.00 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0016484 | 0.0016484 | 0.0016484 | 0.0 | 0.02 Other | | 0.4878 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1455834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455834 -3.2148016 -3.2148016 -5.7376732 0.77189169 -0.22952652 -17.755385 -3.2148016 0 1455900 -3.2149514 -3.2149514 0.63848306 1.3576858 0.86417267 -0.30640934 -3.2149514 0 1456000 -3.2149563 -3.2149563 -0.13873575 -0.28608976 -0.092000654 -0.038116826 -3.2149563 0 1456100 -3.2149565 -3.2149565 0.052260985 0.11256802 0.027645626 0.01656931 -3.2149565 0 1456200 -3.2149566 -3.2149566 0.057728155 0.031876488 0.0916116 0.049696376 -3.2149566 0 1456300 -3.2149566 -3.2149566 0.0023583689 -0.014499637 0.016466162 0.0051085815 -3.2149566 0 1456400 -3.2149566 -3.2149566 -0.012914083 -0.019772689 -0.012455449 -0.0065141121 -3.2149566 0 1456500 -3.2149566 -3.2149566 0.0010544365 0.002709196 0.00052498324 -7.0869693e-05 -3.2149566 0 1456600 -3.2149566 -3.2149566 0.0015883666 0.00045013787 0.001653922 0.0026610401 -3.2149566 0 1456656 -3.2149566 -3.2149566 0.00014869335 -0.00020898677 0.00013386486 0.00052120196 -3.2149566 0 Loop time of 9.17487 on 1 procs for 822 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 = -3.21480163182 -3.21495657994 -3.21495657994 Force two-norm initial, final = 0.0264668 9.222e-07 Force max component initial, final = 0.0256697 7.53512e-07 Final line search alpha, max atom move = 1 7.53512e-07 Iterations, force evaluations = 822 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.223 | 8.223 | 8.223 | 0.0 | 89.62 Neigh | 0.0046737 | 0.0046737 | 0.0046737 | 0.0 | 0.05 Comm | 0.29127 | 0.29127 | 0.29127 | 0.0 | 3.17 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0019333 | 0.0019333 | 0.0019333 | 0.0 | 0.02 Other | | 0.6537 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 1456656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456656 -3.216816 -3.216816 -6.6476999 0.69164295 -0.20211802 -20.432625 -3.216816 0 1456700 -3.2170136 -3.2170136 -1.5473965 -1.4728917 -1.1323977 -2.0369002 -3.2170136 0 1456800 -3.2170239 -3.2170239 0.10528582 0.17752599 -0.14005962 0.27839109 -3.2170239 0 1456900 -3.2170241 -3.2170241 -0.029705764 -0.023619258 -0.038536315 -0.02696172 -3.2170241 0 1457000 -3.2170241 -3.2170241 0.00051126896 0.002287082 0.00088081931 -0.0016340944 -3.2170241 0 1457100 -3.2170241 -3.2170241 -0.00076355502 0.0092867577 -0.0021066675 -0.0094707553 -3.2170241 0 1457200 -3.2170241 -3.2170241 -0.003347526 -0.0041956658 -0.0050934233 -0.00075348877 -3.2170241 0 1457295 -3.2170241 -3.2170241 -4.7346552e-05 -0.00010301213 0.00043652171 -0.00047554924 -3.2170241 0 Loop time of 7.14183 on 1 procs for 639 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21681596538 -3.21702412228 -3.21702412228 Force two-norm initial, final = 0.0304542 9.59751e-07 Force max component initial, final = 0.0295261 6.87186e-07 Final line search alpha, max atom move = 1 6.87186e-07 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2897 | 6.2897 | 6.2897 | 0.0 | 88.07 Neigh | 0.0046778 | 0.0046778 | 0.0046778 | 0.0 | 0.07 Comm | 0.24899 | 0.24899 | 0.24899 | 0.0 | 3.49 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.017714 | 0.017714 | 0.017714 | 0.0 | 0.25 Other | | 0.5805 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1457295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457295 -3.2191831 -3.2191831 -7.5154727 0.47808008 -0.10201061 -22.922487 -3.2191831 0 1457300 -3.2193544 -3.2193544 3.128817 4.2654585 6.8188684 -1.6978758 -3.2193544 0 1457400 -3.2194477 -3.2194477 -0.13395547 -0.19799588 -0.18090662 -0.022963922 -3.2194477 0 1457500 -3.219448 -3.219448 -0.1538403 -0.18775603 -0.15094449 -0.12282036 -3.219448 0 1457600 -3.219448 -3.219448 -0.0012383111 -0.00084505531 -0.0010944793 -0.0017753987 -3.219448 0 1457654 -3.219448 -3.219448 9.5741266e-06 6.6334712e-06 1.1748078e-05 1.034083e-05 -3.219448 0 Loop time of 3.96305 on 1 procs for 359 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21918308693 -3.21944801958 -3.21944801958 Force two-norm initial, final = 0.0341618 1.96166e-07 Force max component initial, final = 0.033106 6.19302e-08 Final line search alpha, max atom move = 0.5 3.09651e-08 Iterations, force evaluations = 359 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5055 | 3.5055 | 3.5055 | 0.0 | 88.46 Neigh | 0.041236 | 0.041236 | 0.041236 | 0.0 | 1.04 Comm | 0.10025 | 0.10025 | 0.10025 | 0.0 | 2.53 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.02 Other | | 0.315 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1457654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457654 -3.2218893 -3.2218893 -8.2672544 0.085248021 0.10503458 -24.992046 -3.2218893 0 1457700 -3.2221862 -3.2221862 0.73984567 0.8530037 0.94760644 0.41892686 -3.2221862 0 1457800 -3.2222043 -3.2222043 0.033746655 -0.36262638 0.42418719 0.039679161 -3.2222043 0 1457900 -3.2222056 -3.2222056 0.055804216 0.20218216 -0.084055412 0.049285897 -3.2222056 0 1458000 -3.2222062 -3.2222062 -0.11300032 -0.21855221 -0.019690464 -0.1007583 -3.2222062 0 1458100 -3.2222066 -3.2222066 0.012393399 0.027817355 -0.024496147 0.033858987 -3.2222066 0 1458200 -3.2222066 -3.2222066 -0.0020816281 -0.0038947213 -0.0034070646 0.0010569015 -3.2222066 0 1458300 -3.2222066 -3.2222066 -7.1386854e-05 -8.1864142e-05 -5.1731697e-05 -8.0564723e-05 -3.2222066 0 1458321 -3.2222066 -3.2222066 -0.00012009407 -0.00010320968 -1.4112505e-05 -0.00024296004 -3.2222066 0 Loop time of 7.47137 on 1 procs for 667 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22188929806 -3.22220661086 -3.22220661086 Force two-norm initial, final = 0.0372498 3.87789e-07 Force max component initial, final = 0.0360735 3.50699e-07 Final line search alpha, max atom move = 1 3.50699e-07 Iterations, force evaluations = 667 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7472 | 6.7472 | 6.7472 | 0.0 | 90.31 Neigh | 0.058705 | 0.058705 | 0.058705 | 0.0 | 0.79 Comm | 0.072119 | 0.072119 | 0.072119 | 0.0 | 0.97 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 0.02 Other | | 0.5915 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1458321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458321 -3.2248716 -3.2248716 -8.7689112 -0.55050999 0.47129328 -26.227517 -3.2248716 0 1458400 -3.2252104 -3.2252104 1.2141139 0.71964225 1.5251031 1.3975964 -3.2252104 0 1458500 -3.2252227 -3.2252227 0.2651322 0.74582688 -0.1110355 0.16060522 -3.2252227 0 1458600 -3.2252233 -3.2252233 0.050421301 -0.013962891 0.13334332 0.031883472 -3.2252233 0 1458700 -3.2252234 -3.2252234 0.031636072 0.019632077 0.056330133 0.018946006 -3.2252234 0 1458800 -3.2252234 -3.2252234 0.00026186655 -0.03636907 0.025516078 0.011638591 -3.2252234 0 1458900 -3.2252234 -3.2252234 -0.018524576 -0.03281496 -0.019686015 -0.0030727539 -3.2252234 0 1459000 -3.2252234 -3.2252234 -0.0039051379 0.0094034079 -0.014057587 -0.0070612348 -3.2252234 0 1459100 -3.2252235 -3.2252235 -0.0027207985 -0.0068083572 -0.004532017 0.0031779787 -3.2252235 0 1459200 -3.2252235 -3.2252235 0.0036078088 0.0038483069 0.0028092655 0.0041658541 -3.2252235 0 1459300 -3.2252235 -3.2252235 -0.00013472468 0.0030442907 0.0011927369 -0.0046412016 -3.2252235 0 1459400 -3.2252235 -3.2252235 0.0006980218 0.00037348128 0.001015344 0.00070524012 -3.2252235 0 1459500 -3.2252235 -3.2252235 -0.00010434109 -0.00023180102 4.4268276e-05 -0.00012549054 -3.2252235 0 1459600 -3.2252235 -3.2252235 2.8636636e-06 -8.0311405e-06 1.1229888e-05 5.3922435e-06 -3.2252235 0 1459700 -3.2252235 -3.2252235 1.0662701e-07 -1.7578111e-06 2.3129612e-06 -2.3526904e-07 -3.2252235 0 1459730 -3.2252235 -3.2252235 2.483667e-08 7.2780042e-08 -1.6885457e-09 3.4185146e-09 -3.2252235 0 Loop time of 15.6122 on 1 procs for 1409 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 = -3.22487157169 -3.22522346651 -3.22522346651 Force two-norm initial, final = 0.0391222 1.2818e-09 Force max component initial, final = 0.037833 1.92882e-10 Final line search alpha, max atom move = 0.5 9.64411e-11 Iterations, force evaluations = 1409 2809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.814 | 13.814 | 13.814 | 0.0 | 88.48 Neigh | 0.026999 | 0.026999 | 0.026999 | 0.0 | 0.17 Comm | 0.39945 | 0.39945 | 0.39945 | 0.0 | 2.56 Output | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.00 Modify | 0.035831 | 0.035831 | 0.035831 | 0.0 | 0.23 Other | | 1.335 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 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 : 1459730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459730 -3.227987 -3.227987 -8.850022 -1.4765873 1.0621792 -26.135658 -3.227987 0 1459800 -3.2283304 -3.2283304 -0.87841261 -2.6501583 1.0745449 -1.0596244 -3.2283304 0 1459900 -3.2283373 -3.2283373 0.0058906099 0.063555099 0.010413217 -0.056296487 -3.2283373 0 1460000 -3.2283375 -3.2283375 -0.027832731 0.012338316 0.018227547 -0.11406406 -3.2283375 0 1460100 -3.2283375 -3.2283375 -0.0049415519 -0.012443305 -0.0058290571 0.003447706 -3.2283375 0 1460200 -3.2283375 -3.2283375 -0.0017376053 -0.002736549 -0.0037212906 0.0012450238 -3.2283375 0 1460300 -3.2283375 -3.2283375 -9.0160767e-05 -5.4867686e-05 -0.00022335963 7.7450138e-06 -3.2283375 0 1460303 -3.2283375 -3.2283375 2.1254066e-05 -3.4056729e-05 4.6673063e-05 5.1145864e-05 -3.2283375 0 Loop time of 6.40272 on 1 procs for 573 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22798704957 -3.22833754125 -3.22833754125 Force two-norm initial, final = 0.0390801 1.21518e-07 Force max component initial, final = 0.0376767 7.37378e-08 Final line search alpha, max atom move = 1 7.37378e-08 Iterations, force evaluations = 573 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.778 | 5.778 | 5.778 | 0.0 | 90.24 Neigh | 0.039392 | 0.039392 | 0.039392 | 0.0 | 0.62 Comm | 0.17623 | 0.17623 | 0.17623 | 0.0 | 2.75 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 0.02 Other | | 0.4076 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24947 ave 24947 max 24947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24947 Ave neighs/atom = 215.06 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460303 -3.2309861 -3.2309861 -8.2666987 -2.6866138 1.9712582 -24.084741 -3.2309861 0 1460400 -3.2312796 -3.2312796 -1.3089562 -0.87563875 -2.5957583 -0.45547153 -3.2312796 0 1460500 -3.2312823 -3.2312823 -0.0064250271 0.018902916 0.047368873 -0.08554687 -3.2312823 0 1460600 -3.2312824 -3.2312824 0.03735564 -0.0093381442 0.047292333 0.074112731 -3.2312824 0 1460700 -3.2312825 -3.2312825 0.0042699214 0.0040056428 0.0036441106 0.0051600107 -3.2312825 0 1460800 -3.2312825 -3.2312825 0.0032113494 0.0094830766 0.002216837 -0.0020658655 -3.2312825 0 1460900 -3.2312825 -3.2312825 0.00026335932 -0.0002696336 0.00058955788 0.00047015369 -3.2312825 0 1461000 -3.2312825 -3.2312825 9.9656518e-05 7.3435506e-05 0.00019428747 3.1246576e-05 -3.2312825 0 1461100 -3.2312825 -3.2312825 -6.0903461e-05 -3.6052028e-05 1.7638493e-06 -0.0001484222 -3.2312825 0 1461200 -3.2312825 -3.2312825 -1.1162184e-05 -9.7529477e-06 -6.2421508e-05 3.8687904e-05 -3.2312825 0 1461231 -3.2312825 -3.2312825 -3.7963825e-05 -4.6708139e-05 -2.3073686e-05 -4.4109649e-05 -3.2312825 0 Loop time of 10.4783 on 1 procs for 928 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 = -3.23098612515 -3.23128246695 -3.23128246695 Force two-norm initial, final = 0.0362742 9.89252e-08 Force max component initial, final = 0.0346994 6.72528e-08 Final line search alpha, max atom move = 1 6.72528e-08 Iterations, force evaluations = 928 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4434 | 9.4434 | 9.4434 | 0.0 | 90.12 Neigh | 0.058201 | 0.058201 | 0.058201 | 0.0 | 0.56 Comm | 0.19138 | 0.19138 | 0.19138 | 0.0 | 1.83 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.0024846 | 0.0024846 | 0.0024846 | 0.0 | 0.02 Other | | 0.7824 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24968 ave 24968 max 24968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24968 Ave neighs/atom = 215.241 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 : 1461231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461231 -3.2335178 -3.2335178 -6.846421 -4.080873 3.1706166 -19.629007 -3.2335178 0 1461300 -3.2337018 -3.2337018 -0.51729945 -0.38966082 -0.12573152 -1.036506 -3.2337018 0 1461400 -3.2337114 -3.2337114 0.12375258 0.32942171 -0.029802905 0.071638923 -3.2337114 0 1461500 -3.2337121 -3.2337121 0.016549094 -0.12596168 0.10586083 0.069748137 -3.2337121 0 1461600 -3.2337122 -3.2337122 -0.034045097 -0.02926049 -0.04101661 -0.031858192 -3.2337122 0 1461700 -3.2337122 -3.2337122 7.6484206e-05 -0.0060610749 0.017156139 -0.010865611 -3.2337122 0 1461800 -3.2337122 -3.2337122 0.0032401914 0.0054147471 0.00096681237 0.0033390148 -3.2337122 0 1461900 -3.2337122 -3.2337122 -0.0012682612 -0.00095381193 -0.0015382965 -0.0013126752 -3.2337122 0 1462000 -3.2337122 -3.2337122 0.00038611928 0.00030030955 2.187317e-05 0.00083617512 -3.2337122 0 1462005 -3.2337122 -3.2337122 2.7841345e-05 0.00010562888 6.5855038e-05 -8.7959889e-05 -3.2337122 0 Loop time of 8.67227 on 1 procs for 774 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23351780445 -3.23371224812 -3.23371224812 Force two-norm initial, final = 0.0302514 2.69299e-07 Force max component initial, final = 0.0282653 1.52042e-07 Final line search alpha, max atom move = 1 1.52042e-07 Iterations, force evaluations = 774 1545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8441 | 7.8441 | 7.8441 | 0.0 | 90.45 Neigh | 0.056929 | 0.056929 | 0.056929 | 0.0 | 0.66 Comm | 0.25364 | 0.25364 | 0.25364 | 0.0 | 2.92 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0018513 | 0.0018513 | 0.0018513 | 0.0 | 0.02 Other | | 0.5154 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462005 -3.2352193 -3.2352193 -4.5646572 -5.3977123 4.5543913 -12.850651 -3.2352193 0 1462100 -3.2352982 -3.2352982 0.4545743 0.94246945 0.28447148 0.13678197 -3.2352982 0 1462200 -3.2353013 -3.2353013 -0.050713725 -0.056305874 -0.27284355 0.17700825 -3.2353013 0 1462300 -3.2353016 -3.2353016 -0.05288602 -0.088115912 0.0043731386 -0.074915287 -3.2353016 0 1462400 -3.2353016 -3.2353016 -0.014073316 0.022456916 0.0052227458 -0.069899609 -3.2353016 0 1462500 -3.2353016 -3.2353016 0.0065693539 0.0035856442 -0.00022769462 0.016350112 -3.2353016 0 1462600 -3.2353016 -3.2353016 -0.0001362005 -0.00019135553 -0.00015696462 -6.0281337e-05 -3.2353016 0 1462700 -3.2353016 -3.2353016 5.3005646e-05 7.9249717e-05 0.0001116123 -3.1845079e-05 -3.2353016 0 1462800 -3.2353016 -3.2353016 5.8539428e-06 7.6136443e-06 4.2485514e-06 5.6996329e-06 -3.2353016 0 1462900 -3.2353016 -3.2353016 -6.7595159e-06 -1.0081931e-05 -5.7241275e-06 -4.4724895e-06 -3.2353016 0 1463000 -3.2353016 -3.2353016 2.4753084e-07 4.4018294e-07 2.4070332e-07 6.1706261e-08 -3.2353016 0 Loop time of 11.1709 on 1 procs for 995 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 = -3.23521930855 -3.23530164597 -3.23530164597 Force two-norm initial, final = 0.021732 7.55343e-10 Force max component initial, final = 0.0184973 6.33515e-10 Final line search alpha, max atom move = 1 6.33515e-10 Iterations, force evaluations = 995 1987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.026 | 10.026 | 10.026 | 0.0 | 89.76 Neigh | 0.038606 | 0.038606 | 0.038606 | 0.0 | 0.35 Comm | 0.32869 | 0.32869 | 0.32869 | 0.0 | 2.94 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.0024583 | 0.0024583 | 0.0024583 | 0.0 | 0.02 Other | | 0.7744 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25018 ave 25018 max 25018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25018 Ave neighs/atom = 215.672 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463000 -3.2358763 -3.2358763 -1.7670247 -6.3155588 5.8254106 -4.8109259 -3.2358763 0 1463100 -3.2358892 -3.2358892 0.15017602 0.090005108 0.19116327 0.1693597 -3.2358892 0 1463200 -3.2358892 -3.2358892 0.0094486576 0.016226977 0.0075864257 0.0045325704 -3.2358892 0 1463300 -3.2358892 -3.2358892 0.0098070466 0.020644415 0.011964672 -0.0031879474 -3.2358892 0 1463400 -3.2358892 -3.2358892 -0.00092065887 0.0021896218 -0.0010617003 -0.0038898981 -3.2358892 0 1463500 -3.2358892 -3.2358892 0.00018359226 0.00039376353 0.00022825682 -7.1243559e-05 -3.2358892 0 1463577 -3.2358892 -3.2358892 5.5090754e-05 9.1551748e-05 7.3346812e-05 3.7370297e-07 -3.2358892 0 Loop time of 6.4022 on 1 procs for 577 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23587630648 -3.23588921963 -3.23588921963 Force two-norm initial, final = 0.0143037 2.24533e-07 Force max component initial, final = 0.00908842 1.31764e-07 Final line search alpha, max atom move = 1 1.31764e-07 Iterations, force evaluations = 577 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9897 | 5.9897 | 5.9897 | 0.0 | 93.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11101 | 0.11101 | 0.11101 | 0.0 | 1.73 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0014007 | 0.0014007 | 0.0014007 | 0.0 | 0.02 Other | | 0.2999 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463577 -3.2355509 -3.2355509 0.95552615 -6.6153862 6.6368951 2.8450695 -3.2355509 0 1463600 -3.2355566 -3.2355566 -0.096970074 -0.12001775 -0.10804435 -0.062848118 -3.2355566 0 1463700 -3.2355569 -3.2355569 0.035109401 0.036004489 -0.011778668 0.081102384 -3.2355569 0 1463800 -3.2355569 -3.2355569 0.012381141 0.013680607 0.019130815 0.004332001 -3.2355569 0 1463900 -3.2355569 -3.2355569 0.0001491078 -0.00019282459 0.00030580945 0.00033433855 -3.2355569 0 1463951 -3.2355569 -3.2355569 -7.9393215e-05 -1.0346297e-05 -7.8168091e-05 -0.00014966526 -3.2355569 0 Loop time of 4.22473 on 1 procs for 374 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23555086052 -3.2355569487 -3.2355569487 Force two-norm initial, final = 0.0141393 2.54676e-07 Force max component initial, final = 0.00954999 2.15352e-07 Final line search alpha, max atom move = 1 2.15352e-07 Iterations, force evaluations = 374 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.797 | 3.797 | 3.797 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13802 | 0.13802 | 0.13802 | 0.0 | 3.27 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.02 Other | | 0.2886 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25036 ave 25036 max 25036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25036 Ave neighs/atom = 215.828 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463951 -3.2363242 -3.2363242 -2.3018306 -0.39893152 -0.083525162 -6.423035 -3.2363242 0 1464000 -3.2363431 -3.2363431 0.31274252 0.42425477 0.16759628 0.34637651 -3.2363431 0 1464100 -3.236344 -3.236344 -0.0071858548 -0.0035583364 0.031213567 -0.049212795 -3.236344 0 1464200 -3.2363441 -3.2363441 -0.017691075 -0.020940559 -0.0062745693 -0.025858097 -3.2363441 0 1464300 -3.2363441 -3.2363441 -0.0042823189 -0.020878541 -0.018655992 0.026687575 -3.2363441 0 1464400 -3.2363441 -3.2363441 -0.0015254684 -0.0019036001 -0.0015096819 -0.0011631234 -3.2363441 0 1464500 -3.2363441 -3.2363441 -0.00050100744 0.00077460166 -0.0017704915 -0.00050713253 -3.2363441 0 1464600 -3.2363441 -3.2363441 0.00026289407 -0.00046464134 0.0010728102 0.00018051335 -3.2363441 0 1464657 -3.2363441 -3.2363441 -3.9855547e-08 9.9507045e-06 6.1054881e-06 -1.6175759e-05 -3.2363441 0 Loop time of 7.91845 on 1 procs for 706 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 = -3.23632423817 -3.23634412242 -3.23634412242 Force two-norm initial, final = 0.00962193 6.72563e-08 Force max component initial, final = 0.00924269 2.32778e-08 Final line search alpha, max atom move = 0.5 1.16389e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.177 | 7.177 | 7.177 | 0.0 | 90.64 Neigh | 0.02186 | 0.02186 | 0.02186 | 0.0 | 0.28 Comm | 0.1828 | 0.1828 | 0.1828 | 0.0 | 2.31 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0016665 | 0.0016665 | 0.0016665 | 0.0 | 0.02 Other | | 0.5348 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464657 -3.2354571 -3.2354571 2.6539151 -6.6358435 7.2360267 7.3615622 -3.2354571 0 1464700 -3.2354831 -3.2354831 0.1260277 0.14088346 0.059073225 0.17812641 -3.2354831 0 1464800 -3.2354839 -3.2354839 -0.0046106024 -0.0096227571 0.00094542107 -0.0051544712 -3.2354839 0 1464900 -3.2354839 -3.2354839 0.0012049247 0.0014687869 -9.3207047e-05 0.0022391942 -3.2354839 0 1465000 -3.2354839 -3.2354839 0.00017910805 0.00023671797 7.493655e-06 0.00029311252 -3.2354839 0 1465012 -3.2354839 -3.2354839 -3.0525591e-07 -4.1010618e-08 -1.2372901e-06 3.6253297e-07 -3.2354839 0 Loop time of 3.96016 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 = -3.23545713589 -3.23548393148 -3.23548393148 Force two-norm initial, final = 0.0179098 4.2604e-08 Force max component initial, final = 0.010592 8.14123e-09 Final line search alpha, max atom move = 0.5 4.07062e-09 Iterations, force evaluations = 355 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.532 | 3.532 | 3.532 | 0.0 | 89.19 Neigh | 0.001507 | 0.001507 | 0.001507 | 0.0 | 0.04 Comm | 0.083583 | 0.083583 | 0.083583 | 0.0 | 2.11 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.02 Other | | 0.3421 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465012 -3.2341848 -3.2341848 3.9415371 -5.8765525 6.8422917 10.858872 -3.2341848 0 1465100 -3.2342376 -3.2342376 0.32934784 0.25017021 0.19636274 0.54151057 -3.2342376 0 1465200 -3.2342385 -3.2342385 -0.037939267 -0.03743819 -0.0052758773 -0.071103734 -3.2342385 0 1465300 -3.2342386 -3.2342386 0.00767208 0.0091807783 0.0027917969 0.011043665 -3.2342386 0 1465400 -3.2342386 -3.2342386 -0.00023171692 -0.00033404286 -0.00081561982 0.0004545119 -3.2342386 0 1465500 -3.2342386 -3.2342386 -9.3767938e-06 0.00029486052 0.00031188894 -0.00063487984 -3.2342386 0 1465600 -3.2342386 -3.2342386 1.0555676e-06 -3.5229749e-06 3.7086979e-07 6.318808e-06 -3.2342386 0 1465700 -3.2342386 -3.2342386 -5.0785229e-07 3.6609428e-07 -4.7340385e-07 -1.4162473e-06 -3.2342386 0 1465725 -3.2342386 -3.2342386 3.9820093e-09 1.7514864e-07 6.1689659e-08 -2.2489228e-07 -3.2342386 0 Loop time of 7.99097 on 1 procs for 713 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 = -3.2341847776 -3.23423855375 -3.23423855375 Force two-norm initial, final = 0.020786 6.18915e-10 Force max component initial, final = 0.015626 3.23602e-10 Final line search alpha, max atom move = 0.5 1.61801e-10 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3466 | 7.3466 | 7.3466 | 0.0 | 91.94 Neigh | 0.019351 | 0.019351 | 0.019351 | 0.0 | 0.24 Comm | 0.15692 | 0.15692 | 0.15692 | 0.0 | 1.96 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0017729 | 0.0017729 | 0.0017729 | 0.0 | 0.02 Other | | 0.466 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465725 -3.2328271 -3.2328271 4.3492039 -4.8641823 5.9854811 11.926313 -3.2328271 0 1465800 -3.2328891 -3.2328891 0.16775887 0.24769083 0.035338771 0.22024701 -3.2328891 0 1465900 -3.2328904 -3.2328904 -0.020826293 -0.038389266 0.056667391 -0.080757005 -3.2328904 0 1466000 -3.2328904 -3.2328904 -0.040555656 -0.051614573 -0.09646753 0.026415134 -3.2328904 0 1466100 -3.2328904 -3.2328904 0.0019580276 -0.010199983 0.01410749 0.0019665758 -3.2328904 0 1466200 -3.2328904 -3.2328904 -0.0067456778 -0.010406367 -0.0028903888 -0.0069402773 -3.2328904 0 1466300 -3.2328904 -3.2328904 -0.0024662618 0.0036564961 -0.0031705603 -0.0078847213 -3.2328904 0 1466400 -3.2328904 -3.2328904 0.0029365721 0.0039928232 0.0030317493 0.0017851439 -3.2328904 0 1466447 -3.2328904 -3.2328904 4.9580632e-06 3.4201958e-05 -1.7887737e-05 -1.4400318e-06 -3.2328904 0 Loop time of 8.253 on 1 procs for 722 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 = -3.23282712597 -3.23289042051 -3.23289042051 Force two-norm initial, final = 0.0210015 1.87437e-07 Force max component initial, final = 0.0171654 4.92453e-08 Final line search alpha, max atom move = 0.5 2.46226e-08 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4403 | 7.4403 | 7.4403 | 0.0 | 90.15 Neigh | 0.042432 | 0.042432 | 0.042432 | 0.0 | 0.51 Comm | 0.20146 | 0.20146 | 0.20146 | 0.0 | 2.44 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0019271 | 0.0019271 | 0.0019271 | 0.0 | 0.02 Other | | 0.5666 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466447 -3.2315866 -3.2315866 4.0815659 -3.7891349 4.8792481 11.154584 -3.2315866 0 1466500 -3.2316387 -3.2316387 0.001042812 0.30360093 -0.72096149 0.420489 -3.2316387 0 1466600 -3.2316414 -3.2316414 0.03964086 0.034088855 -0.12700144 0.21183516 -3.2316414 0 1466700 -3.2316416 -3.2316416 0.003037798 0.013039372 0.060699849 -0.064625827 -3.2316416 0 1466800 -3.2316416 -3.2316416 0.0087066291 0.14559773 -0.10243363 -0.017044213 -3.2316416 0 1466900 -3.2316416 -3.2316416 0.0011046455 -0.0014706297 0.0026528922 0.0021316741 -3.2316416 0 1467000 -3.2316416 -3.2316416 -9.8358026e-05 -0.00016222287 -1.4882749e-05 -0.00011796846 -3.2316416 0 1467100 -3.2316416 -3.2316416 1.1148087e-05 -2.5694046e-05 -5.2959983e-05 0.00011209829 -3.2316416 0 1467101 -3.2316416 -3.2316416 2.8577201e-05 5.8804709e-05 9.7509673e-06 1.7175927e-05 -3.2316416 0 Loop time of 7.32108 on 1 procs for 654 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 = -3.23158664117 -3.23164161383 -3.23164161383 Force two-norm initial, final = 0.0188947 9.08224e-08 Force max component initial, final = 0.0160581 8.46827e-08 Final line search alpha, max atom move = 1 8.46827e-08 Iterations, force evaluations = 654 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6322 | 6.6322 | 6.6322 | 0.0 | 90.59 Neigh | 0.037425 | 0.037425 | 0.037425 | 0.0 | 0.51 Comm | 0.13107 | 0.13107 | 0.13107 | 0.0 | 1.79 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0015707 | 0.0015707 | 0.0015707 | 0.0 | 0.02 Other | | 0.5185 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 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 : 1467101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467101 -3.2305805 -3.2305805 3.374561 -2.7552687 3.6797985 9.1991533 -3.2305805 0 1467200 -3.2306176 -3.2306176 -0.026033512 -0.09245891 0.090766386 -0.076408013 -3.2306176 0 1467300 -3.230618 -3.230618 -0.040993019 -0.041402231 -0.096189857 0.01461303 -3.230618 0 1467400 -3.230618 -3.230618 -0.00051930935 0.0088781495 0.0036622582 -0.014098336 -3.230618 0 1467500 -3.230618 -3.230618 0.00096897851 0.00060714389 0.0057844437 -0.0034846521 -3.230618 0 1467600 -3.230618 -3.230618 -2.4688878e-05 -6.1928587e-05 0.00015413471 -0.00016627275 -3.230618 0 1467695 -3.230618 -3.230618 8.2143374e-05 -1.3547211e-05 0.00013047597 0.00012950136 -3.230618 0 Loop time of 6.68548 on 1 procs for 594 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23058052797 -3.23061796891 -3.23061796891 Force two-norm initial, final = 0.0152559 2.65696e-07 Force max component initial, final = 0.0132459 1.879e-07 Final line search alpha, max atom move = 1 1.879e-07 Iterations, force evaluations = 594 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9619 | 5.9619 | 5.9619 | 0.0 | 89.18 Neigh | 0.0031016 | 0.0031016 | 0.0031016 | 0.0 | 0.05 Comm | 0.16043 | 0.16043 | 0.16043 | 0.0 | 2.40 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 0.02 Other | | 0.5584 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25024 ave 25024 max 25024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25024 Ave neighs/atom = 215.724 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467695 -3.2298712 -3.2298712 2.4005452 -1.8129881 2.4743242 6.5402993 -3.2298712 0 1467700 -3.2298839 -3.2298839 -2.4031823 -2.8597142 0.69022668 -5.0400595 -3.2298839 0 1467800 -3.2298903 -3.2298903 -0.0063183809 -0.021741512 0.0098327551 -0.0070463858 -3.2298903 0 1467900 -3.2298903 -3.2298903 -0.0064916712 0.0056002013 -0.015984764 -0.0090904505 -3.2298903 0 1468000 -3.2298903 -3.2298903 -0.0010064263 -0.0026625503 0.0003194745 -0.00067620323 -3.2298903 0 1468100 -3.2298903 -3.2298903 2.2804615e-05 8.6693913e-05 -1.441435e-05 -3.8657188e-06 -3.2298903 0 1468200 -3.2298903 -3.2298903 -1.1624018e-05 -1.8938807e-05 -7.2269957e-06 -8.7062508e-06 -3.2298903 0 1468300 -3.2298903 -3.2298903 2.5145492e-07 1.1536062e-06 -3.5171526e-06 3.1179112e-06 -3.2298903 0 1468400 -3.2298903 -3.2298903 -3.0519279e-11 -2.0350089e-09 1.164724e-09 7.7872706e-10 -3.2298903 0 1468401 -3.2298903 -3.2298903 -3.0519279e-11 -2.0350089e-09 1.164724e-09 7.7872706e-10 -3.2298903 0 Loop time of 7.8544 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 = -3.22987117111 -3.22989027354 -3.22989027354 Force two-norm initial, final = 0.0107237 5.1069e-11 Force max component initial, final = 0.00941909 1.01873e-11 Final line search alpha, max atom move = 0.5 5.09363e-12 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0481 | 7.0481 | 7.0481 | 0.0 | 89.73 Neigh | 0.01782 | 0.01782 | 0.01782 | 0.0 | 0.23 Comm | 0.21857 | 0.21857 | 0.21857 | 0.0 | 2.78 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0016475 | 0.0016475 | 0.0016475 | 0.0 | 0.02 Other | | 0.5679 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25002 ave 25002 max 25002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25002 Ave neighs/atom = 215.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468401 -3.2294887 -3.2294887 1.3101038 -0.91882749 1.3001093 3.5490295 -3.2294887 0 1468500 -3.2294944 -3.2294944 0.097181858 0.19930071 -0.098355306 0.19060017 -3.2294944 0 1468600 -3.2294944 -3.2294944 0.0074144721 0.027194306 -0.0056510833 0.00070019334 -3.2294944 0 1468700 -3.2294944 -3.2294944 -0.0032803602 -0.0024248063 -0.0032950795 -0.0041211948 -3.2294944 0 1468800 -3.2294944 -3.2294944 -0.00013632765 0.0028447626 -0.0033917864 0.00013804088 -3.2294944 0 1468900 -3.2294944 -3.2294944 -0.0025152639 -0.0027722289 -0.0042223289 -0.00055123397 -3.2294944 0 1469000 -3.2294944 -3.2294944 -0.00096690954 -0.00035574171 -0.0016180176 -0.00092696931 -3.2294944 0 1469100 -3.2294944 -3.2294944 7.9264041e-05 -8.3272485e-05 0.00032816433 -7.0997239e-06 -3.2294944 0 1469105 -3.2294944 -3.2294944 3.2612066e-05 -0.00020005324 6.5954991e-05 0.00023193445 -3.2294944 0 Loop time of 7.81332 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 = -3.22948870827 -3.22949441203 -3.22949441203 Force two-norm initial, final = 0.00577711 4.72473e-07 Force max component initial, final = 0.00511185 3.34064e-07 Final line search alpha, max atom move = 1 3.34064e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1453 | 7.1453 | 7.1453 | 0.0 | 91.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16535 | 0.16535 | 0.16535 | 0.0 | 2.12 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.034078 | 0.034078 | 0.034078 | 0.0 | 0.44 Other | | 0.4683 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24986 ave 24986 max 24986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24986 Ave neighs/atom = 215.397 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469105 -3.2294453 -3.2294453 0.17502673 -0.1071364 0.17619963 0.45601696 -3.2294453 0 1469200 -3.2294454 -3.2294454 -0.011639172 -0.0038244622 -0.017413539 -0.013679515 -3.2294454 0 1469300 -3.2294454 -3.2294454 0.00068226278 0.0022600562 -0.00041648833 0.00020322048 -3.2294454 0 1469400 -3.2294454 -3.2294454 0.00022277659 8.3821208e-05 -0.00034949174 0.00093400032 -3.2294454 0 1469500 -3.2294454 -3.2294454 -5.2496619e-08 -2.6271691e-08 1.0142225e-07 -2.3264042e-07 -3.2294454 0 1469600 -3.2294454 -3.2294454 1.9180388e-08 2.6531991e-08 -4.1081287e-08 7.209046e-08 -3.2294454 0 1469686 -3.2294454 -3.2294454 -1.747331e-11 -1.1074792e-11 3.1178571e-11 -7.2523708e-11 -3.2294454 0 Loop time of 6.5013 on 1 procs for 581 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22944526457 -3.22944535934 -3.22944535934 Force two-norm initial, final = 0.000743273 1.66322e-13 Force max component initial, final = 0.000656873 1.04467e-13 Final line search alpha, max atom move = 1 1.04467e-13 Iterations, force evaluations = 581 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.864 | 5.864 | 5.864 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14728 | 0.14728 | 0.14728 | 0.0 | 2.27 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 0.02 Other | | 0.4885 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469686 -3.2297417 -3.2297417 -0.96271894 0.68424391 -0.93184567 -2.640555 -3.2297417 0 1469700 -3.2297445 -3.2297445 -0.035391606 -0.015640033 -0.031060753 -0.059474031 -3.2297445 0 1469800 -3.2297449 -3.2297449 0.0001488546 -0.00019887046 0.0025980513 -0.001952617 -3.2297449 0 1469900 -3.2297449 -3.2297449 0.00024210892 0.00023622547 0.00067260747 -0.00018250618 -3.2297449 0 1470000 -3.2297449 -3.2297449 1.1260755e-05 1.0470871e-05 2.4431355e-05 -1.1199618e-06 -3.2297449 0 1470041 -3.2297449 -3.2297449 2.5980542e-09 -2.2759198e-08 1.632977e-08 1.4223591e-08 -3.2297449 0 Loop time of 3.95664 on 1 procs for 355 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 = -3.2297417394 -3.22974491468 -3.22974491468 Force two-norm initial, final = 0.00427786 6.06266e-09 Force max component initial, final = 0.00380364 1.2231e-09 Final line search alpha, max atom move = 0.5 6.11551e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5681 | 3.5681 | 3.5681 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13586 | 0.13586 | 0.13586 | 0.0 | 3.43 Output | 0.016419 | 0.016419 | 0.016419 | 0.0 | 0.41 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.02 Other | | 0.2355 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470041 -3.2303683 -3.2303683 -2.0256314 1.4691205 -2.0170991 -5.5289155 -3.2303683 0 1470100 -3.2303823 -3.2303823 0.044708982 0.21787936 -0.036957375 -0.046795039 -3.2303823 0 1470200 -3.2303825 -3.2303825 0.031510349 -0.006266456 0.029076665 0.071720839 -3.2303825 0 1470300 -3.2303825 -3.2303825 -0.00089652816 -0.0012327972 -0.00073660581 -0.00072018145 -3.2303825 0 1470396 -3.2303825 -3.2303825 1.2595987e-10 -2.4448707e-08 5.5576354e-08 -3.0749768e-08 -3.2303825 0 Loop time of 3.97933 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 = -3.23036826317 -3.23038248884 -3.23038248884 Force two-norm initial, final = 0.00900265 3.20692e-09 Force max component initial, final = 0.00796381 7.15813e-10 Final line search alpha, max atom move = 0.5 3.57906e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5917 | 3.5917 | 3.5917 | 0.0 | 90.26 Neigh | 0.0019701 | 0.0019701 | 0.0019701 | 0.0 | 0.05 Comm | 0.0999 | 0.0999 | 0.0999 | 0.0 | 2.51 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.02 Other | | 0.2849 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470396 -3.2312987 -3.2312987 -2.9502707 2.3038488 -3.0909311 -8.0637298 -3.2312987 0 1470400 -3.2313121 -3.2313121 -6.9669082 -9.4539377 1.4252921 -12.872079 -3.2313121 0 1470500 -3.2313288 -3.2313288 0.28556266 0.33882485 0.17380314 0.34406 -3.2313288 0 1470600 -3.2313295 -3.2313295 0.028173793 -0.034927037 0.049571699 0.069876715 -3.2313295 0 1470700 -3.2313295 -3.2313295 0.00134331 -0.00057934522 -0.0074768055 0.012086081 -3.2313295 0 1470800 -3.2313295 -3.2313295 -0.044132452 -0.064427795 -0.037737972 -0.030231588 -3.2313295 0 1470900 -3.2313295 -3.2313295 0.0001043593 0.00044782645 -0.0010207551 0.00088600652 -3.2313295 0 1471000 -3.2313295 -3.2313295 0.0002751416 0.00029760154 -0.00021482781 0.00074265108 -3.2313295 0 1471100 -3.2313295 -3.2313295 -1.3491089e-05 1.636685e-05 -0.00035284131 0.00029600119 -3.2313295 0 1471102 -3.2313295 -3.2313295 1.1715414e-08 -1.940921e-07 1.0249065e-06 -7.9566816e-07 -3.2313295 0 Loop time of 7.95325 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 = -3.23129870854 -3.23132949615 -3.23132949615 Force two-norm initial, final = 0.0132595 4.73473e-08 Force max component initial, final = 0.0116136 9.75695e-09 Final line search alpha, max atom move = 0.5 4.87847e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1728 | 7.1728 | 7.1728 | 0.0 | 90.19 Neigh | 0.017869 | 0.017869 | 0.017869 | 0.0 | 0.22 Comm | 0.15488 | 0.15488 | 0.15488 | 0.0 | 1.95 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0016263 | 0.0016263 | 0.0016263 | 0.0 | 0.02 Other | | 0.6057 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471102 -3.2324793 -3.2324793 -3.6639797 3.1774566 -4.1503117 -10.019084 -3.2324793 0 1471200 -3.2325257 -3.2325257 0.45787717 0.19257346 0.67232475 0.50873331 -3.2325257 0 1471300 -3.2325274 -3.2325274 0.1178887 -0.082362024 0.28555196 0.15047617 -3.2325274 0 1471400 -3.2325276 -3.2325276 0.00049994683 -0.06342468 0.047897305 0.017027215 -3.2325276 0 1471500 -3.2325276 -3.2325276 0.0037267057 0.038445598 -0.039630484 0.012365003 -3.2325276 0 1471600 -3.2325276 -3.2325276 0.00031378427 0.00055581383 -0.00086747177 0.0012530108 -3.2325276 0 1471700 -3.2325276 -3.2325276 1.8525003e-05 -5.4987552e-05 -0.00045610173 0.00056666429 -3.2325276 0 1471800 -3.2325276 -3.2325276 -3.6278381e-06 1.3735693e-05 -1.7412869e-06 -2.287792e-05 -3.2325276 0 1471808 -3.2325276 -3.2325276 6.0332108e-10 -2.2566097e-07 1.5650479e-07 7.0966147e-08 -3.2325276 0 Loop time of 8.04579 on 1 procs for 706 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 = -3.23247934448 -3.23252760313 -3.23252760313 Force two-norm initial, final = 0.0167504 6.93687e-09 Force max component initial, final = 0.0144273 1.5127e-09 Final line search alpha, max atom move = 0.5 7.56349e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2614 | 7.2614 | 7.2614 | 0.0 | 90.25 Neigh | 0.038987 | 0.038987 | 0.038987 | 0.0 | 0.48 Comm | 0.18476 | 0.18476 | 0.18476 | 0.0 | 2.30 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0017734 | 0.0017734 | 0.0017734 | 0.0 | 0.02 Other | | 0.5586 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 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 : 1471808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471808 -3.2338103 -3.2338103 -4.0236866 4.1222861 -5.1609747 -11.032371 -3.2338103 0 1471900 -3.2338685 -3.2338685 0.099242246 -0.25103684 -0.16800039 0.71676397 -3.2338685 0 1472000 -3.2338697 -3.2338697 0.064228262 0.10140682 0.10990348 -0.018625519 -3.2338697 0 1472100 -3.2338697 -3.2338697 -0.035099344 -0.046092707 -0.040474163 -0.018731162 -3.2338697 0 1472200 -3.2338697 -3.2338697 -0.018067003 0.021290073 -0.069756802 -0.0057342816 -3.2338697 0 1472300 -3.2338697 -3.2338697 -0.0067586648 -0.0050818055 -0.011328235 -0.003865954 -3.2338697 0 1472400 -3.2338697 -3.2338697 -0.00039428675 -0.00012139044 -0.0026050103 0.0015435405 -3.2338697 0 1472500 -3.2338697 -3.2338697 3.8617934e-05 8.3600228e-05 -4.477755e-05 7.7031125e-05 -3.2338697 0 1472514 -3.2338697 -3.2338697 -2.6552028e-08 4.1113028e-08 -2.3497784e-07 1.1420873e-07 -3.2338697 0 Loop time of 7.99679 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 = -3.23381034895 -3.23386974862 -3.23386974862 Force two-norm initial, final = 0.0190289 2.33802e-08 Force max component initial, final = 0.0158832 5.70544e-09 Final line search alpha, max atom move = 0.5 2.85272e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2163 | 7.2163 | 7.2163 | 0.0 | 90.24 Neigh | 0.026608 | 0.026608 | 0.026608 | 0.0 | 0.33 Comm | 0.18334 | 0.18334 | 0.18334 | 0.0 | 2.29 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0017412 | 0.0017412 | 0.0017412 | 0.0 | 0.02 Other | | 0.5685 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 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 : 1472514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472514 -3.2351217 -3.2351217 -3.8510571 5.1119205 -6.0506447 -10.614447 -3.2351217 0 1472600 -3.2351759 -3.2351759 -0.49558272 -0.04921717 -1.2440291 -0.19350185 -3.2351759 0 1472700 -3.2351775 -3.2351775 0.060475957 0.035819934 0.04583613 0.099771807 -3.2351775 0 1472800 -3.2351776 -3.2351776 -0.033951808 -0.063538522 -0.010846525 -0.027470376 -3.2351776 0 1472900 -3.2351776 -3.2351776 -0.028101688 -0.0040403241 -0.025749344 -0.054515396 -3.2351776 0 1473000 -3.2351776 -3.2351776 -0.0029634294 0.0047799944 -0.0025450264 -0.011125256 -3.2351776 0 1473100 -3.2351776 -3.2351776 1.5290353e-05 0.00036798894 -8.9120452e-06 -0.00031320584 -3.2351776 0 1473200 -3.2351776 -3.2351776 1.892224e-05 5.7710093e-05 1.2515486e-05 -1.345886e-05 -3.2351776 0 1473218 -3.2351776 -3.2351776 2.6075815e-06 -3.0063625e-06 -2.6611103e-06 1.3490217e-05 -3.2351776 0 Loop time of 7.97138 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 = -3.23512167648 -3.23517759317 -3.23517759317 Force two-norm initial, final = 0.0195358 4.45734e-08 Force max component initial, final = 0.0152782 1.94187e-08 Final line search alpha, max atom move = 0.5 9.70935e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2668 | 7.2668 | 7.2668 | 0.0 | 91.16 Neigh | 0.038826 | 0.038826 | 0.038826 | 0.0 | 0.49 Comm | 0.20008 | 0.20008 | 0.20008 | 0.0 | 2.51 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0017095 | 0.0017095 | 0.0017095 | 0.0 | 0.02 Other | | 0.4637 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 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 : 1473218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473218 -3.2361552 -3.2361552 -2.9512303 6.0376095 -6.7020608 -8.1892395 -3.2361552 0 1473300 -3.2361893 -3.2361893 -0.21264339 0.11761338 -0.49430842 -0.26123514 -3.2361893 0 1473400 -3.2361896 -3.2361896 -0.00066514454 -0.0032729226 -0.0061308385 0.0074083275 -3.2361896 0 1473500 -3.2361896 -3.2361896 0.00065330341 -0.00026198766 0.0019483128 0.00027358513 -3.2361896 0 1473572 -3.2361896 -3.2361896 1.8315915e-06 5.4195895e-05 -0.00011017801 6.1476889e-05 -3.2361896 0 Loop time of 4.02056 on 1 procs for 354 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 = -3.23615518363 -3.23618961932 -3.23618961932 Force two-norm initial, final = 0.017844 2.09588e-07 Force max component initial, final = 0.011785 1.58563e-07 Final line search alpha, max atom move = 0.5 7.92814e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6393 | 3.6393 | 3.6393 | 0.0 | 90.52 Neigh | 0.00314 | 0.00314 | 0.00314 | 0.0 | 0.08 Comm | 0.083288 | 0.083288 | 0.083288 | 0.0 | 2.07 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.03333 | 0.03333 | 0.03333 | 0.0 | 0.83 Other | | 0.2614 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473572 -3.2365797 -3.2365797 -1.1460461 6.7530871 -6.9427847 -3.2484406 -3.2365797 0 1473600 -3.236587 -3.236587 -0.53330976 -0.12922874 -0.56225659 -0.90844395 -3.236587 0 1473700 -3.2365873 -3.2365873 0.020405932 0.019048658 0.0063517553 0.035817382 -3.2365873 0 1473800 -3.2365873 -3.2365873 -4.4380691e-05 3.6661041e-06 -5.9183834e-06 -0.00013088979 -3.2365873 0 1473900 -3.2365873 -3.2365873 -8.064769e-07 -2.4588608e-06 -3.6418012e-07 4.0361027e-07 -3.2365873 0 1473931 -3.2365873 -3.2365873 -2.7555818e-09 -1.9843867e-08 -1.9764391e-09 1.355356e-08 -3.2365873 0 Loop time of 4.01893 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 = -3.23657968038 -3.23658729067 -3.23658729067 Force two-norm initial, final = 0.0147584 1.34019e-09 Force max component initial, final = 0.00998972 2.51144e-10 Final line search alpha, max atom move = 0.5 1.25572e-10 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.636 | 3.636 | 3.636 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11588 | 0.11588 | 0.11588 | 0.0 | 2.88 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.02 Other | | 0.2661 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473931 -3.2360757 -3.2360757 1.5414712 7.0224039 -6.6163719 4.2183816 -3.2360757 0 1474000 -3.2360861 -3.2360861 0.039245798 0.00045084884 0.047999347 0.069287198 -3.2360861 0 1474100 -3.2360862 -3.2360862 0.012733896 0.025834122 0.02859187 -0.016224304 -3.2360862 0 1474200 -3.2360862 -3.2360862 0.00064824421 -0.00017734451 0.0003411155 0.0017809616 -3.2360862 0 1474297 -3.2360862 -3.2360862 8.7290241e-07 2.1617425e-06 -1.3595654e-06 1.8165302e-06 -3.2360862 0 Loop time of 4.12008 on 1 procs for 366 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 = -3.23607565107 -3.23608617798 -3.23608617798 Force two-norm initial, final = 0.0152482 1.13392e-07 Force max component initial, final = 0.0101037 2.09497e-08 Final line search alpha, max atom move = 0.5 1.04748e-08 Iterations, force evaluations = 366 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7314 | 3.7314 | 3.7314 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13748 | 0.13748 | 0.13748 | 0.0 | 3.34 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.02 Other | | 0.2502 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474297 -3.234491 -3.234491 4.7178528 6.6029077 -5.7092063 13.259857 -3.234491 0 1474300 -3.2345001 -3.2345001 3.4597683 -0.58947369 0.71982398 10.248955 -3.2345001 0 1474400 -3.2345689 -3.2345689 0.083914332 -0.042859577 -0.065427206 0.36002978 -3.2345689 0 1474500 -3.23457 -3.23457 -0.030922433 -0.042904228 -0.074908 0.025044928 -3.23457 0 1474600 -3.23457 -3.23457 0.036613719 -0.0047977685 0.0086903862 0.10594854 -3.23457 0 1474700 -3.23457 -3.23457 0.0069294447 0.016831894 0.0020192221 0.0019372178 -3.23457 0 1474800 -3.23457 -3.23457 0.002168117 0.0020132673 0.0028107324 0.0016803511 -3.23457 0 1474900 -3.23457 -3.23457 8.3363894e-05 5.5094743e-05 0.00010347886 9.1518082e-05 -3.23457 0 1475000 -3.23457 -3.23457 -3.6734543e-07 3.6927852e-07 -5.4715043e-07 -9.2416438e-07 -3.23457 0 1475003 -3.23457 -3.23457 -4.4510288e-09 -8.8932006e-09 -3.7237523e-09 -7.361334e-10 -3.23457 0 Loop time of 7.93118 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 = -3.2344909641 -3.23457004283 -3.23457004283 Force two-norm initial, final = 0.0234738 1.86796e-09 Force max component initial, final = 0.0190794 4.05698e-10 Final line search alpha, max atom move = 0.5 2.02849e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1421 | 7.1421 | 7.1421 | 0.0 | 90.05 Neigh | 0.019335 | 0.019335 | 0.019335 | 0.0 | 0.24 Comm | 0.084618 | 0.084618 | 0.084618 | 0.0 | 1.07 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0015717 | 0.0015717 | 0.0015717 | 0.0 | 0.02 Other | | 0.6832 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475003 -3.2319622 -3.2319622 7.7332978 5.4972373 -4.4047499 22.107406 -3.2319622 0 1475100 -3.2321606 -3.2321606 0.4554845 0.19214315 0.77321449 0.40109585 -3.2321606 0 1475200 -3.2321653 -3.2321653 0.20358798 0.033204766 0.23274449 0.34481469 -3.2321653 0 1475300 -3.2321669 -3.2321669 0.17594969 0.22488777 0.26740003 0.035561266 -3.2321669 0 1475400 -3.2321683 -3.2321683 0.073842874 0.13346802 0.0057928895 0.082267713 -3.2321683 0 1475500 -3.2321683 -3.2321683 -0.0005740883 -0.000233936 -0.0004626028 -0.0010257261 -3.2321683 0 1475600 -3.2321683 -3.2321683 0.00046745056 0.000263878 0.00082618811 0.00031228555 -3.2321683 0 1475700 -3.2321683 -3.2321683 -3.8644142e-05 -0.00010154332 1.1776793e-05 -2.6165897e-05 -3.2321683 0 1475709 -3.2321683 -3.2321683 -9.2524308e-09 -3.3753299e-08 2.1572667e-07 -2.0973067e-07 -3.2321683 0 Loop time of 7.89194 on 1 procs for 706 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 = -3.231962155 -3.23216832957 -3.23216832957 Force two-norm initial, final = 0.034569 9.03275e-09 Force max component initial, final = 0.0318173 1.83119e-09 Final line search alpha, max atom move = 0.5 9.15596e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1566 | 7.1566 | 7.1566 | 0.0 | 90.68 Neigh | 0.020123 | 0.020123 | 0.020123 | 0.0 | 0.25 Comm | 0.16685 | 0.16685 | 0.16685 | 0.0 | 2.11 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.02 Other | | 0.5465 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 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 : 1475709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475709 -3.2288597 -3.2288597 9.9247586 3.9497292 -3.0263437 28.85089 -3.2288597 0 1475800 -3.2291943 -3.2291943 -0.27550579 -0.52440791 0.30663394 -0.60874341 -3.2291943 0 1475900 -3.2291956 -3.2291956 0.20355411 0.40495688 0.14600196 0.059703494 -3.2291956 0 1476000 -3.2291958 -3.2291958 0.08926351 0.13691015 -0.012411758 0.14329214 -3.2291958 0 1476100 -3.2291958 -3.2291958 0.019550276 0.0070114857 0.014468926 0.037170415 -3.2291958 0 1476200 -3.2291958 -3.2291958 0.0036875627 0.0036650371 0.003838296 0.0035593548 -3.2291958 0 1476300 -3.2291958 -3.2291958 5.108556e-05 3.3678168e-05 4.8003032e-05 7.157548e-05 -3.2291958 0 1476313 -3.2291958 -3.2291958 -0.00022439086 -2.4889102e-05 2.7811408e-06 -0.00065106462 -3.2291958 0 Loop time of 6.84563 on 1 procs for 604 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 = -3.22885971597 -3.22919581297 -3.22919581297 Force two-norm initial, final = 0.0436963 9.38606e-07 Force max component initial, final = 0.0415384 9.3726e-07 Final line search alpha, max atom move = 1 9.3726e-07 Iterations, force evaluations = 604 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0552 | 6.0552 | 6.0552 | 0.0 | 88.45 Neigh | 0.041933 | 0.041933 | 0.041933 | 0.0 | 0.61 Comm | 0.096586 | 0.096586 | 0.096586 | 0.0 | 1.41 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.02 Other | | 0.6503 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 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 : 1476313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476313 -3.2255936 -3.2255936 11.005766 2.3416418 -1.8484799 32.524137 -3.2255936 0 1476400 -3.2260023 -3.2260023 0.063594728 -0.012171126 -0.54258885 0.74554416 -3.2260023 0 1476500 -3.226008 -3.226008 0.031980151 0.073705499 -0.053468945 0.075703899 -3.226008 0 1476600 -3.2260081 -3.2260081 -0.094692578 -0.0049765554 -0.042234631 -0.23686655 -3.2260081 0 1476700 -3.2260082 -3.2260082 -0.0054823226 -0.00039120096 -0.014218705 -0.0018370623 -3.2260082 0 1476800 -3.2260082 -3.2260082 -0.00025950783 -0.00042240653 -0.00025635283 -9.9764138e-05 -3.2260082 0 1476900 -3.2260082 -3.2260082 -0.00066144952 -0.00084994548 -0.0005659262 -0.00056847689 -3.2260082 0 1477000 -3.2260082 -3.2260082 -3.857697e-05 -3.1554624e-05 -4.7730361e-05 -3.6445926e-05 -3.2260082 0 1477100 -3.2260082 -3.2260082 1.493336e-07 1.2391976e-06 1.8613869e-06 -2.6525837e-06 -3.2260082 0 1477200 -3.2260082 -3.2260082 1.9384584e-08 1.6930892e-08 1.2016501e-08 2.920636e-08 -3.2260082 0 1477300 -3.2260082 -3.2260082 8.9408164e-09 1.4070096e-09 1.4644758e-08 1.0770681e-08 -3.2260082 0 1477311 -3.2260082 -3.2260082 -2.2023754e-09 1.1800357e-09 -6.5980923e-09 -1.1890697e-09 -3.2260082 0 Loop time of 11.3696 on 1 procs for 998 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 = -3.22559363585 -3.22600816417 -3.22600816417 Force two-norm initial, final = 0.0487514 9.84934e-12 Force max component initial, final = 0.0468509 9.51005e-12 Final line search alpha, max atom move = 1 9.51005e-12 Iterations, force evaluations = 998 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.099 | 10.099 | 10.099 | 0.0 | 88.82 Neigh | 0.057267 | 0.057267 | 0.057267 | 0.0 | 0.50 Comm | 0.21547 | 0.21547 | 0.21547 | 0.0 | 1.90 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.043275 | 0.043275 | 0.043275 | 0.0 | 0.38 Other | | 0.9542 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 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 : 1477311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477311 -3.2224629 -3.2224629 11.097682 0.99374905 -0.98256119 33.281859 -3.2224629 0 1477400 -3.222883 -3.222883 0.6872379 -0.020213692 0.68997742 1.39195 -3.222883 0 1477500 -3.2228864 -3.2228864 0.15616244 0.28296086 0.27035105 -0.0848246 -3.2228864 0 1477600 -3.2228882 -3.2228882 -0.26491146 -0.19765557 -0.15269949 -0.44437933 -3.2228882 0 1477700 -3.2228896 -3.2228896 -0.027391205 -0.11623076 -0.15607267 0.19012982 -3.2228896 0 1477800 -3.2228898 -3.2228898 0.00062055748 0.00051826417 -0.00083652227 0.0021799305 -3.2228898 0 1477900 -3.2228898 -3.2228898 0.0014932827 0.0015521159 0.0014360616 0.0014916705 -3.2228898 0 1478000 -3.2228898 -3.2228898 0.00011674264 9.3484942e-05 0.0002176429 3.9100089e-05 -3.2228898 0 1478016 -3.2228898 -3.2228898 3.9620928e-06 -1.4176129e-05 1.1433943e-05 1.4628464e-05 -3.2228898 0 Loop time of 7.8926 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 = -3.22246289614 -3.22288977929 -3.22288977929 Force two-norm initial, final = 0.0497016 3.86555e-08 Force max component initial, final = 0.047971 2.10834e-08 Final line search alpha, max atom move = 0.5 1.05417e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.169 | 7.169 | 7.169 | 0.0 | 90.83 Neigh | 0.020115 | 0.020115 | 0.020115 | 0.0 | 0.25 Comm | 0.20227 | 0.20227 | 0.20227 | 0.0 | 2.56 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.017805 | 0.017805 | 0.017805 | 0.0 | 0.23 Other | | 0.4831 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 1478016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478016 -3.2196295 -3.2196295 10.489127 0.020818666 -0.4169068 31.863468 -3.2196295 0 1478100 -3.2200182 -3.2200182 0.0010713419 -0.60804621 -0.064601997 0.67586223 -3.2200182 0 1478200 -3.2200189 -3.2200189 -0.025966126 -0.0012793148 0.00012254014 -0.076741604 -3.2200189 0 1478300 -3.2200189 -3.2200189 -0.00052617213 -0.00015091765 0.00040021778 -0.0018278165 -3.2200189 0 1478400 -3.2200189 -3.2200189 0.00030733433 0.00015647623 0.00036994417 0.00039558258 -3.2200189 0 1478500 -3.2200189 -3.2200189 8.13569e-06 1.3472417e-05 -3.8198052e-06 1.4754459e-05 -3.2200189 0 1478600 -3.2200189 -3.2200189 -1.7440435e-06 -8.2797995e-07 2.0750295e-06 -6.4791799e-06 -3.2200189 0 1478700 -3.2200189 -3.2200189 -1.1442449e-07 -4.8938945e-07 -3.0362501e-07 4.4974098e-07 -3.2200189 0 1478716 -3.2200189 -3.2200189 -2.3053932e-07 -2.8134694e-07 6.4594189e-08 -4.7486521e-07 -3.2200189 0 Loop time of 7.8464 on 1 procs for 700 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 = -3.21962948118 -3.22001890304 -3.22001890304 Force two-norm initial, final = 0.0475211 8.02502e-10 Force max component initial, final = 0.045956 6.84863e-10 Final line search alpha, max atom move = 1 6.84863e-10 Iterations, force evaluations = 700 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2237 | 7.2237 | 7.2237 | 0.0 | 92.06 Neigh | 0.0030892 | 0.0030892 | 0.0030892 | 0.0 | 0.04 Comm | 0.17041 | 0.17041 | 0.17041 | 0.0 | 2.17 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.02 Other | | 0.4474 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478716 -3.2171568 -3.2171568 9.4864705 -0.58783376 -0.063939919 29.111185 -3.2171568 0 1478800 -3.2174814 -3.2174814 -0.90127328 -1.8798667 -0.91867938 0.094726244 -3.2174814 0 1478900 -3.2174834 -3.2174834 -0.060272612 -0.05687963 -0.060548508 -0.0633897 -3.2174834 0 1479000 -3.2174834 -3.2174834 -0.063959941 -0.037855262 -0.044646579 -0.10937798 -3.2174834 0 1479100 -3.2174835 -3.2174835 0.0062842908 0.0054435519 0.0061082958 0.0073010247 -3.2174835 0 1479200 -3.2174835 -3.2174835 0.00015627654 0.0005893509 0.00024511271 -0.00036563398 -3.2174835 0 1479300 -3.2174835 -3.2174835 -0.00014238139 -0.00012948208 -5.6709029e-05 -0.00024095307 -3.2174835 0 1479400 -3.2174835 -3.2174835 -1.0809358e-05 -8.527719e-06 -2.9989339e-05 6.0889856e-06 -3.2174835 0 1479422 -3.2174835 -3.2174835 -2.2341404e-09 -5.6714573e-08 2.13086e-08 2.8703552e-08 -3.2174835 0 Loop time of 7.92532 on 1 procs for 706 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 = -3.21715684867 -3.21748345312 -3.21748345312 Force two-norm initial, final = 0.0434004 4.68066e-09 Force max component initial, final = 0.0420134 1.085e-09 Final line search alpha, max atom move = 0.5 5.42498e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1981 | 7.1981 | 7.1981 | 0.0 | 90.82 Neigh | 0.041495 | 0.041495 | 0.041495 | 0.0 | 0.52 Comm | 0.19931 | 0.19931 | 0.19931 | 0.0 | 2.51 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0016754 | 0.0016754 | 0.0016754 | 0.0 | 0.02 Other | | 0.4845 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 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 : 1479422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479422 -3.2150546 -3.2150546 8.2944703 -0.8941675 0.096135704 25.681443 -3.2150546 0 1479500 -3.2153049 -3.2153049 -0.59803527 0.5568537 0.13640207 -2.4873616 -3.2153049 0 1479600 -3.2153107 -3.2153107 0.1222935 0.12509721 0.0064097397 0.23537354 -3.2153107 0 1479700 -3.2153109 -3.2153109 0.046228078 -0.044151265 0.039745564 0.14308993 -3.2153109 0 1479800 -3.2153109 -3.2153109 0.014728951 0.015289889 0.027911288 0.00098567516 -3.2153109 0 1479900 -3.2153109 -3.2153109 -0.076614202 -0.065474074 -0.091007164 -0.073361369 -3.2153109 0 1480000 -3.2153109 -3.2153109 -0.0019914173 0.0023603315 6.2924379e-05 -0.0083975076 -3.2153109 0 1480100 -3.2153109 -3.2153109 4.9358203e-05 9.3943412e-06 9.0332655e-05 4.8347614e-05 -3.2153109 0 1480126 -3.2153109 -3.2153109 1.1436497e-05 3.286504e-05 -6.0321373e-06 7.4765898e-06 -3.2153109 0 Loop time of 7.93212 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 = -3.21505455577 -3.21531094656 -3.21531094656 Force two-norm initial, final = 0.0382858 5.99377e-08 Force max component initial, final = 0.0370864 4.749e-08 Final line search alpha, max atom move = 0.5 2.3745e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1962 | 7.1962 | 7.1962 | 0.0 | 90.72 Neigh | 0.019352 | 0.019352 | 0.019352 | 0.0 | 0.24 Comm | 0.2481 | 0.2481 | 0.2481 | 0.0 | 3.13 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0017583 | 0.0017583 | 0.0017583 | 0.0 | 0.02 Other | | 0.4664 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480126 -3.2133046 -3.2133046 7.0420062 -1.0161816 0.1753904 21.96681 -3.2133046 0 1480200 -3.2134899 -3.2134899 0.064638983 0.18099301 -0.29136993 0.30429386 -3.2134899 0 1480300 -3.2134932 -3.2134932 -0.31937401 -0.55975857 -0.35429492 -0.044068528 -3.2134932 0 1480400 -3.2134944 -3.2134944 -0.043037304 -0.045400122 0.092469188 -0.17618098 -3.2134944 0 1480500 -3.2134949 -3.2134949 -0.064050357 -0.0019740744 -0.10920951 -0.080967481 -3.2134949 0 1480600 -3.213495 -3.213495 -0.0085224113 0.0026794281 -0.01583143 -0.012415232 -3.213495 0 1480700 -3.213495 -3.213495 -2.4475467e-06 -1.4831149e-06 -3.1541953e-06 -2.70533e-06 -3.213495 0 1480800 -3.213495 -3.213495 -1.3960449e-07 -3.5458195e-07 -5.6271155e-09 -5.86044e-08 -3.213495 0 1480832 -3.213495 -3.213495 5.2031197e-11 4.8375192e-10 -2.4676773e-09 2.140019e-09 -3.213495 0 Loop time of 7.91359 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 = -3.21330463179 -3.21349503815 -3.21349503815 Force two-norm initial, final = 0.0327541 3.27369e-11 Force max component initial, final = 0.03174 6.89001e-12 Final line search alpha, max atom move = 0.5 3.445e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2035 | 7.2035 | 7.2035 | 0.0 | 91.03 Neigh | 0.021689 | 0.021689 | 0.021689 | 0.0 | 0.27 Comm | 0.11856 | 0.11856 | 0.11856 | 0.0 | 1.50 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.0016525 | 0.0016525 | 0.0016525 | 0.0 | 0.02 Other | | 0.5678 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 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 : 1480832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480832 -3.2118801 -3.2118801 5.8199016 -0.9886017 0.19662418 18.251682 -3.2118801 0 1480900 -3.2120118 -3.2120118 -0.41124349 0.73397139 -2.0905154 0.12281355 -3.2120118 0 1481000 -3.2120137 -3.2120137 0.020919442 0.065644117 -0.015144402 0.01225861 -3.2120137 0 1481100 -3.2120138 -3.2120138 -0.0031925686 0.0042090064 -0.010256284 -0.0035304286 -3.2120138 0 1481200 -3.2120138 -3.2120138 -0.0040389002 -0.0025845579 -0.0030263772 -0.0065057653 -3.2120138 0 1481300 -3.2120138 -3.2120138 -0.0011067282 0.00035343909 -0.002980002 -0.00069362164 -3.2120138 0 1481400 -3.2120138 -3.2120138 0.0015656156 0.0013487867 0.0016867846 0.0016612754 -3.2120138 0 1481500 -3.2120138 -3.2120138 0.00012317191 0.00052625288 -0.00020661405 4.9876907e-05 -3.2120138 0 1481538 -3.2120138 -3.2120138 2.9700096e-08 1.0915099e-06 -9.785693e-09 -9.9262389e-07 -3.2120138 0 Loop time of 7.86383 on 1 procs for 706 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 = -3.21188005854 -3.21201377488 -3.21201377488 Force two-norm initial, final = 0.0272195 9.35065e-08 Force max component initial, final = 0.0263852 1.57523e-08 Final line search alpha, max atom move = 0.5 7.87617e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0217 | 7.0217 | 7.0217 | 0.0 | 89.29 Neigh | 0.053548 | 0.053548 | 0.053548 | 0.0 | 0.68 Comm | 0.21556 | 0.21556 | 0.21556 | 0.0 | 2.74 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.02 Other | | 0.5712 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481538 -3.210753 -3.210753 4.6593316 -0.86480806 0.18924038 14.653563 -3.210753 0 1481600 -3.210839 -3.210839 -0.20367942 -0.31396986 0.30988727 -0.60695566 -3.210839 0 1481700 -3.2108406 -3.2108406 0.073664436 0.04136725 0.10734232 0.072283739 -3.2108406 0 1481800 -3.2108408 -3.2108408 0.01657396 0.021684073 -0.020604158 0.048641964 -3.2108408 0 1481900 -3.2108408 -3.2108408 0.025821561 0.047135651 0.017106518 0.013222514 -3.2108408 0 1482000 -3.2108408 -3.2108408 0.0008641561 0.0016113357 -0.0024926171 0.0034737497 -3.2108408 0 1482083 -3.2108408 -3.2108408 -0.00087698077 -0.00070450743 -0.0013835381 -0.00054289683 -3.2108408 0 Loop time of 6.17231 on 1 procs for 545 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 = -3.21075295777 -3.21084078655 -3.21084078655 Force two-norm initial, final = 0.0218562 2.38945e-06 Force max component initial, final = 0.0211928 2.00159e-06 Final line search alpha, max atom move = 1 2.00159e-06 Iterations, force evaluations = 545 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4962 | 5.4962 | 5.4962 | 0.0 | 89.05 Neigh | 0.0052187 | 0.0052187 | 0.0052187 | 0.0 | 0.08 Comm | 0.2117 | 0.2117 | 0.2117 | 0.0 | 3.43 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.017612 | 0.017612 | 0.017612 | 0.0 | 0.29 Other | | 0.4414 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482083 -3.2098985 -3.2098985 3.5588626 -0.70677556 0.16121174 11.222152 -3.2098985 0 1482100 -3.2099422 -3.2099422 -1.85209 -2.1271902 0.12120539 -3.5502852 -3.2099422 0 1482200 -3.2099504 -3.2099504 -0.018193569 -0.16479922 0.24372359 -0.13350508 -3.2099504 0 1482300 -3.2099508 -3.2099508 -0.0027627032 0.17526811 -0.12310059 -0.060455632 -3.2099508 0 1482400 -3.2099509 -3.2099509 0.051322849 -0.0054108392 0.031024877 0.12835451 -3.2099509 0 1482500 -3.209951 -3.209951 0.0017954616 0.0035901515 0.00029396096 0.0015022722 -3.209951 0 1482600 -3.209951 -3.209951 0.0016134614 0.0015830342 0.0015734744 0.0016838756 -3.209951 0 1482700 -3.209951 -3.209951 0.00046930773 -0.00018491189 0.0010180162 0.00057481891 -3.209951 0 1482800 -3.209951 -3.209951 3.9921355e-05 0.00011717754 0.00016543473 -0.00016284821 -3.209951 0 1482900 -3.209951 -3.209951 7.43825e-06 3.6989905e-05 1.7145981e-05 -3.1821136e-05 -3.209951 0 1482998 -3.209951 -3.209951 8.670392e-07 1.4039594e-06 -1.6763229e-06 2.873481e-06 -3.209951 0 Loop time of 10.2132 on 1 procs for 915 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20989851345 -3.20995096416 -3.20995096416 Force two-norm initial, final = 0.0167399 6.03166e-09 Force max component initial, final = 0.0162359 4.15735e-09 Final line search alpha, max atom move = 1 4.15735e-09 Iterations, force evaluations = 915 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1348 | 9.1348 | 9.1348 | 0.0 | 89.44 Neigh | 0.019461 | 0.019461 | 0.019461 | 0.0 | 0.19 Comm | 0.28217 | 0.28217 | 0.28217 | 0.0 | 2.76 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.034695 | 0.034695 | 0.034695 | 0.0 | 0.34 Other | | 0.7416 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482998 -3.2092955 -3.2092955 2.5070389 -0.52539273 0.11356204 7.9329473 -3.2092955 0 1483000 -3.2092969 -3.2092969 0.23987196 0.91050368 0.84052877 -1.0314166 -3.2092969 0 1483100 -3.2093215 -3.2093215 0.26997736 0.34111325 0.16730423 0.30151461 -3.2093215 0 1483200 -3.2093223 -3.2093223 0.0095393497 0.077551652 0.036052529 -0.084986132 -3.2093223 0 1483300 -3.2093223 -3.2093223 -0.033297054 -0.031259768 -0.032654851 -0.035976542 -3.2093223 0 1483400 -3.2093223 -3.2093223 0.010263445 0.0065845853 0.014937212 0.0092685378 -3.2093223 0 1483500 -3.2093223 -3.2093223 -0.00051342663 -0.0041779611 0.00049346106 0.0021442201 -3.2093223 0 1483600 -3.2093223 -3.2093223 -0.0041843679 -0.002626793 -0.0015823423 -0.0083439683 -3.2093223 0 1483700 -3.2093223 -3.2093223 -0.00046380253 -0.00017913163 -0.00070341084 -0.00050886513 -3.2093223 0 1483800 -3.2093223 -3.2093223 -0.00053468026 -0.0008100459 0.00029360113 -0.001087596 -3.2093223 0 1483900 -3.2093223 -3.2093223 1.0860359e-05 2.9969819e-05 2.2750533e-06 3.3620395e-07 -3.2093223 0 1484000 -3.2093223 -3.2093223 2.205873e-07 -6.1117143e-08 2.2792409e-07 4.9495495e-07 -3.2093223 0 1484076 -3.2093223 -3.2093223 -1.5041587e-09 -6.7529299e-09 -8.5346709e-09 1.0775125e-08 -3.2093223 0 Loop time of 11.9519 on 1 procs for 1078 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20929547163 -3.20932230741 -3.20932230741 Force two-norm initial, final = 0.0118363 3.67807e-11 Force max component initial, final = 0.0114804 1.55938e-11 Final line search alpha, max atom move = 1 1.55938e-11 Iterations, force evaluations = 1078 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.848 | 10.848 | 10.848 | 0.0 | 90.76 Neigh | 0.01939 | 0.01939 | 0.01939 | 0.0 | 0.16 Comm | 0.307 | 0.307 | 0.307 | 0.0 | 2.57 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0024326 | 0.0024326 | 0.0024326 | 0.0 | 0.02 Other | | 0.7751 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484076 -3.2089288 -3.2089288 1.519906 -0.32538253 0.069736279 4.8153641 -3.2089288 0 1484100 -3.2089378 -3.2089378 -0.12080073 0.20824606 -0.23080164 -0.33984661 -3.2089378 0 1484200 -3.2089389 -3.2089389 -0.022771425 -0.0063784547 -0.017161509 -0.044774312 -3.2089389 0 1484300 -3.2089389 -3.2089389 -0.0052863476 0.00097828551 0.0040827855 -0.020920114 -3.2089389 0 1484400 -3.2089389 -3.2089389 -0.0051645315 -0.0054229474 0.0031542124 -0.013224859 -3.2089389 0 1484500 -3.2089389 -3.2089389 0.00029369788 0.00033140182 0.00013288364 0.00041680819 -3.2089389 0 1484600 -3.2089389 -3.2089389 -2.6145527e-05 -0.00016242035 5.7816286e-05 2.6167486e-05 -3.2089389 0 1484697 -3.2089389 -3.2089389 -1.7465054e-07 -4.2802206e-07 1.3784314e-08 -1.0971387e-07 -3.2089389 0 Loop time of 6.87152 on 1 procs for 621 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20892877333 -3.20893887545 -3.20893887545 Force two-norm initial, final = 0.00718613 6.70732e-10 Force max component initial, final = 0.00697012 6.19632e-10 Final line search alpha, max atom move = 1 6.19632e-10 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2668 | 6.2668 | 6.2668 | 0.0 | 91.20 Neigh | 0.017862 | 0.017862 | 0.017862 | 0.0 | 0.26 Comm | 0.19411 | 0.19411 | 0.19411 | 0.0 | 2.82 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.02 Other | | 0.3911 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484697 -3.2087888 -3.2087888 0.58809627 -0.12256095 0.025048238 1.8618015 -3.2087888 0 1484700 -3.2087894 -3.2087894 0.92295274 0.70649816 -0.33619729 2.3985574 -3.2087894 0 1484800 -3.2087904 -3.2087904 -0.0027857607 -0.0022424828 -0.00040577218 -0.0057090271 -3.2087904 0 1484900 -3.2087904 -3.2087904 0.0016094574 0.001647242 -5.5201471e-05 0.0032363318 -3.2087904 0 1485000 -3.2087904 -3.2087904 -0.00012265298 -0.00017837588 -9.5543385e-05 -9.4039673e-05 -3.2087904 0 1485100 -3.2087904 -3.2087904 2.236577e-06 9.6534426e-06 -2.6251444e-06 -3.1856711e-07 -3.2087904 0 1485200 -3.2087904 -3.2087904 3.9084022e-07 -7.8663713e-07 1.8023209e-06 1.5683695e-07 -3.2087904 0 1485300 -3.2087904 -3.2087904 1.2367323e-07 3.4504709e-07 -2.5699348e-08 5.1671962e-08 -3.2087904 0 1485400 -3.2087904 -3.2087904 1.852866e-08 -2.9516604e-09 2.0412614e-08 3.8125026e-08 -3.2087904 0 1485403 -3.2087904 -3.2087904 -4.1442985e-10 -2.4156683e-10 -8.3464208e-10 -1.6708065e-10 -3.2087904 0 Loop time of 7.80497 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 = -3.20878884799 -3.20879037617 -3.20879037617 Force two-norm initial, final = 0.00277733 4.3462e-11 Force max component initial, final = 0.00269525 1.12857e-11 Final line search alpha, max atom move = 0.5 5.64284e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0877 | 7.0877 | 7.0877 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13293 | 0.13293 | 0.13293 | 0.0 | 1.70 Output | 0.016571 | 0.016571 | 0.016571 | 0.0 | 0.21 Modify | 0.017884 | 0.017884 | 0.017884 | 0.0 | 0.23 Other | | 0.5499 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485403 -3.2088723 -3.2088723 -0.31357383 0.072927051 -0.018778028 -0.9948705 -3.2088723 0 1485500 -3.2088727 -3.2088727 -0.060488115 0.0069619689 -0.067759599 -0.12066672 -3.2088727 0 1485600 -3.2088728 -3.2088728 -0.020285691 -0.019480602 -0.0099813459 -0.031395127 -3.2088728 0 1485700 -3.2088728 -3.2088728 -0.0030707074 -0.0047211394 -0.00075327857 -0.0037377042 -3.2088728 0 1485800 -3.2088728 -3.2088728 -0.00031494156 0.0014226295 0.00078828496 -0.0031557391 -3.2088728 0 1485900 -3.2088728 -3.2088728 -8.8608736e-05 6.4145474e-06 3.5649088e-06 -0.00027580566 -3.2088728 0 1485928 -3.2088728 -3.2088728 -6.5791872e-05 -0.00013446341 -0.00013617931 7.326711e-05 -3.2088728 0 Loop time of 5.80754 on 1 procs for 525 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 = -3.20887230633 -3.20887276461 -3.20887276461 Force two-norm initial, final = 0.0014867 3.3394e-07 Force max component initial, final = 0.0014403 1.97146e-07 Final line search alpha, max atom move = 1 1.97146e-07 Iterations, force evaluations = 525 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3395 | 5.3395 | 5.3395 | 0.0 | 91.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15738 | 0.15738 | 0.15738 | 0.0 | 2.71 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.00 Modify | 0.017446 | 0.017446 | 0.017446 | 0.0 | 0.30 Other | | 0.293 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 1485928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485928 -3.2091815 -3.2091815 -1.2153644 0.25612249 -0.064300688 -3.8379151 -3.2091815 0 1486000 -3.209188 -3.209188 -0.22191932 -0.37948194 -0.24618439 -0.040091625 -3.209188 0 1486100 -3.2091882 -3.2091882 -0.0079711285 0.0014770348 -0.015622655 -0.0097677653 -3.2091882 0 1486200 -3.2091882 -3.2091882 -0.028634864 -0.010146412 -0.024604347 -0.051153832 -3.2091882 0 1486300 -3.2091882 -3.2091882 0.0017819436 -0.0062392822 0.0068045643 0.0047805487 -3.2091882 0 1486400 -3.2091882 -3.2091882 -0.00086585211 -0.0015582799 0.00021264309 -0.0012519195 -3.2091882 0 1486473 -3.2091882 -3.2091882 -0.0002697246 -0.00028921543 -0.00034956071 -0.00017039765 -3.2091882 0 Loop time of 5.99696 on 1 procs for 545 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 = -3.2091815075 -3.20918823066 -3.20918823066 Force two-norm initial, final = 0.00572569 7.06095e-07 Force max component initial, final = 0.00555611 5.06008e-07 Final line search alpha, max atom move = 1 5.06008e-07 Iterations, force evaluations = 545 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4268 | 5.4268 | 5.4268 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12477 | 0.12477 | 0.12477 | 0.0 | 2.08 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.02 Other | | 0.444 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486473 -3.2097249 -3.2097249 -2.1146087 0.40341735 -0.1085375 -6.6387058 -3.2097249 0 1486500 -3.2097439 -3.2097439 -0.10694586 0.005514968 -0.25203675 -0.074315807 -3.2097439 0 1486600 -3.2097453 -3.2097453 0.028452117 0.019121768 0.0416469 0.024587682 -3.2097453 0 1486700 -3.2097453 -3.2097453 -0.055911565 -0.035401123 -0.06763225 -0.064701322 -3.2097453 0 1486800 -3.2097453 -3.2097453 0.0017048477 0.00096525147 -0.0019327432 0.0060820349 -3.2097453 0 1486900 -3.2097453 -3.2097453 -0.0012378698 -0.00082858146 0.0020221961 -0.004907224 -3.2097453 0 1487000 -3.2097453 -3.2097453 -0.00027659398 -0.00030459656 -3.4620258e-05 -0.00049056512 -3.2097453 0 1487100 -3.2097453 -3.2097453 -0.00033159941 -0.00030748798 -0.00027802889 -0.00040928137 -3.2097453 0 1487182 -3.2097453 -3.2097453 -6.6588103e-08 5.191193e-06 -5.4493448e-06 5.8387439e-08 -3.2097453 0 Loop time of 7.88028 on 1 procs for 709 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 = -3.20972492943 -3.2097453305 -3.2097453305 Force two-norm initial, final = 0.00989982 2.04651e-08 Force max component initial, final = 0.00960979 7.88684e-09 Final line search alpha, max atom move = 0.5 3.94342e-09 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0972 | 7.0972 | 7.0972 | 0.0 | 90.06 Neigh | 0.017818 | 0.017818 | 0.017818 | 0.0 | 0.23 Comm | 0.23991 | 0.23991 | 0.23991 | 0.0 | 3.04 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0017087 | 0.0017087 | 0.0017087 | 0.0 | 0.02 Other | | 0.5233 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487182 -3.2105169 -3.2105169 -2.9940487 0.56526875 -0.14654003 -9.4008748 -3.2105169 0 1487200 -3.2105535 -3.2105535 0.085359646 0.26008713 -0.47635876 0.47235056 -3.2105535 0 1487300 -3.2105585 -3.2105585 -0.077828428 -0.10069198 -0.17754287 0.044749559 -3.2105585 0 1487400 -3.2105585 -3.2105585 0.0081714959 -0.0022476743 0.010539612 0.01622255 -3.2105585 0 1487500 -3.2105585 -3.2105585 0.0026207177 -0.012579791 -0.0084788094 0.028920754 -3.2105585 0 1487600 -3.2105585 -3.2105585 1.6108166e-05 0.001138164 -2.3979962e-05 -0.0010658595 -3.2105585 0 1487665 -3.2105585 -3.2105585 0.00013501863 0.00024431612 0.0002000554 -3.9315628e-05 -3.2105585 0 Loop time of 5.42013 on 1 procs for 483 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 = -3.21051688449 -3.2105585303 -3.2105585303 Force two-norm initial, final = 0.0140201 5.42365e-07 Force max component initial, final = 0.0136057 3.53498e-07 Final line search alpha, max atom move = 0.5 1.76749e-07 Iterations, force evaluations = 483 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9021 | 4.9021 | 4.9021 | 0.0 | 90.44 Neigh | 0.017921 | 0.017921 | 0.017921 | 0.0 | 0.33 Comm | 0.13911 | 0.13911 | 0.13911 | 0.0 | 2.57 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.02 Other | | 0.3596 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487665 -3.2115767 -3.2115767 -3.9028994 0.66122837 -0.18012912 -12.189797 -3.2115767 0 1487700 -3.2116439 -3.2116439 -0.097118943 0.079019636 -0.055001416 -0.31537505 -3.2116439 0 1487800 -3.2116469 -3.2116469 0.042004109 -0.085552875 0.12687187 0.084693332 -3.2116469 0 1487900 -3.2116474 -3.2116474 0.2745149 0.23119935 0.24180542 0.35053994 -3.2116474 0 1488000 -3.2116476 -3.2116476 0.065287621 0.04635185 0.016479562 0.13303145 -3.2116476 0 1488100 -3.2116478 -3.2116478 -0.01037703 -0.030578804 0.013239267 -0.013791552 -3.2116478 0 1488200 -3.2116478 -3.2116478 -0.0052112487 -0.0063799435 -0.011243222 0.0019894195 -3.2116478 0 1488300 -3.2116478 -3.2116478 -0.0011323166 0.0014315391 -0.0013710223 -0.0034574666 -3.2116478 0 1488400 -3.2116478 -3.2116478 0.00043468739 0.00066050122 4.9251155e-05 0.0005943098 -3.2116478 0 1488500 -3.2116478 -3.2116478 0.00011951231 0.00044664554 -0.00023654723 0.00014843862 -3.2116478 0 1488600 -3.2116478 -3.2116478 -1.8688642e-06 -2.4545162e-06 -9.4284259e-07 -2.2092339e-06 -3.2116478 0 1488700 -3.2116478 -3.2116478 1.3037027e-10 -8.5130276e-10 1.2315589e-09 1.085462e-11 -3.2116478 0 1488800 -3.2116478 -3.2116478 -2.7732773e-10 -6.4797344e-10 -4.1924153e-10 2.3523176e-10 -3.2116478 0 1488851 -3.2116478 -3.2116478 4.1678164e-10 2.5785229e-10 -4.6066724e-11 1.0385593e-09 -3.2116478 0 Loop time of 13.2705 on 1 procs for 1186 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 = -3.21157669646 -3.21164779232 -3.21164779232 Force two-norm initial, final = 0.0181749 1.77249e-12 Force max component initial, final = 0.0176374 1.50266e-12 Final line search alpha, max atom move = 1 1.50266e-12 Iterations, force evaluations = 1186 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.845 | 11.845 | 11.845 | 0.0 | 89.26 Neigh | 0.018522 | 0.018522 | 0.018522 | 0.0 | 0.14 Comm | 0.45781 | 0.45781 | 0.45781 | 0.0 | 3.45 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.036324 | 0.036324 | 0.036324 | 0.0 | 0.27 Other | | 0.9128 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488851 -3.2129285 -3.2129285 -4.8155295 0.74331326 -0.20143241 -14.988469 -3.2129285 0 1488900 -3.213035 -3.213035 0.025487628 0.030851435 0.32527991 -0.27966846 -3.213035 0 1489000 -3.2130363 -3.2130363 -0.048828321 -0.11557612 0.097969784 -0.12887862 -3.2130363 0 1489100 -3.2130369 -3.2130369 0.024476316 0.075509977 -0.012612387 0.010531358 -3.2130369 0 1489200 -3.2130372 -3.2130372 0.022183278 0.087350732 -0.013930184 -0.0068707135 -3.2130372 0 1489300 -3.2130376 -3.2130376 -0.0054995714 -0.0041367973 -0.0072714309 -0.0050904859 -3.2130376 0 1489400 -3.2130376 -3.2130376 0.0029070901 0.0016826038 0.0035113045 0.0035273619 -3.2130376 0 1489500 -3.2130376 -3.2130376 -0.00011543547 -0.00030959942 0.00036572946 -0.00040243646 -3.2130376 0 1489557 -3.2130376 -3.2130376 6.3132733e-10 2.3615932e-07 -6.2727848e-08 -1.7153749e-07 -3.2130376 0 Loop time of 7.93333 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 = -3.21292854107 -3.21303756494 -3.21303756494 Force two-norm initial, final = 0.0223446 5.7759e-09 Force max component initial, final = 0.0216796 1.07294e-09 Final line search alpha, max atom move = 0.5 5.3647e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1614 | 7.1614 | 7.1614 | 0.0 | 90.27 Neigh | 0.0015612 | 0.0015612 | 0.0015612 | 0.0 | 0.02 Comm | 0.30222 | 0.30222 | 0.30222 | 0.0 | 3.81 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0017653 | 0.0017653 | 0.0017653 | 0.0 | 0.02 Other | | 0.4661 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489557 -3.2145988 -3.2145988 -5.7365886 0.74903822 -0.1993985 -17.759406 -3.2145988 0 1489600 -3.2147436 -3.2147436 -0.37092645 0.4337644 -0.33839619 -1.2081476 -3.2147436 0 1489700 -3.2147528 -3.2147528 -0.077436882 -0.17888068 -0.24418319 0.19075322 -3.2147528 0 1489800 -3.2147538 -3.2147538 -0.058364921 0.092279649 -0.1736502 -0.093724211 -3.2147538 0 1489900 -3.2147542 -3.2147542 0.02138846 -0.012010067 0.13379636 -0.057620911 -3.2147542 0 1490000 -3.2147543 -3.2147543 0.081124593 0.099027649 0.057045408 0.087300721 -3.2147543 0 1490100 -3.2147543 -3.2147543 -0.0019805606 -0.0050482596 0.00042047758 -0.0013138998 -3.2147543 0 1490200 -3.2147543 -3.2147543 -0.0040400899 -0.0030472452 0.0032457266 -0.012318751 -3.2147543 0 1490300 -3.2147543 -3.2147543 0.0025181216 -0.00089173344 0.002516362 0.0059297362 -3.2147543 0 1490391 -3.2147543 -3.2147543 0.0001625219 0.00018176939 0.00024646438 5.9331922e-05 -3.2147543 0 Loop time of 9.30448 on 1 procs for 834 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21459882304 -3.21475427011 -3.21475427011 Force two-norm initial, final = 0.0264722 4.99691e-07 Force max component initial, final = 0.0256769 3.56191e-07 Final line search alpha, max atom move = 1 3.56191e-07 Iterations, force evaluations = 834 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3841 | 8.3841 | 8.3841 | 0.0 | 90.11 Neigh | 0.037204 | 0.037204 | 0.037204 | 0.0 | 0.40 Comm | 0.22439 | 0.22439 | 0.22439 | 0.0 | 2.41 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.018807 | 0.018807 | 0.018807 | 0.0 | 0.20 Other | | 0.6397 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24891 ave 24891 max 24891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24891 Ave neighs/atom = 214.578 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 : 1490391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490391 -3.2166122 -3.2166122 -6.665354 0.65931609 -0.16519235 -20.490186 -3.2166122 0 1490400 -3.2167683 -3.2167683 0.24578009 5.7289357 1.3587841 -6.3503796 -3.2167683 0 1490500 -3.2168163 -3.2168163 -0.10473285 0.59196848 -0.6094658 -0.29670121 -3.2168163 0 1490600 -3.2168207 -3.2168207 -0.27626672 -0.13476104 -0.10783163 -0.5862075 -3.2168207 0 1490700 -3.2168216 -3.2168216 -0.013502801 0.073360187 -0.037003201 -0.076865389 -3.2168216 0 1490800 -3.2168217 -3.2168217 -0.0019072158 0.034341929 -0.04419439 0.0041308129 -3.2168217 0 1490900 -3.2168217 -3.2168217 -0.00071189768 -0.0027001833 -0.0015106654 0.0020751557 -3.2168217 0 1491000 -3.2168217 -3.2168217 -0.0013165202 -0.0041635023 0.0011337839 -0.00091984222 -3.2168217 0 1491097 -3.2168217 -3.2168217 4.5088362e-08 3.6780409e-07 2.6568732e-08 -2.5910774e-07 -3.2168217 0 Loop time of 7.82337 on 1 procs for 706 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 = -3.21661219971 -3.21682173766 -3.21682173766 Force two-norm initial, final = 0.0305372 2.12177e-08 Force max component initial, final = 0.0296109 6.00014e-09 Final line search alpha, max atom move = 0.5 3.00007e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1758 | 7.1758 | 7.1758 | 0.0 | 91.72 Neigh | 0.004643 | 0.004643 | 0.004643 | 0.0 | 0.06 Comm | 0.12094 | 0.12094 | 0.12094 | 0.0 | 1.55 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.00 Modify | 0.0026271 | 0.0026271 | 0.0026271 | 0.0 | 0.03 Other | | 0.5191 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1491097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491097 -3.2189841 -3.2189841 -7.5578919 0.44129497 -0.057460787 -23.05751 -3.2189841 0 1491100 -3.2190133 -3.2190133 4.6971351 -7.8187469 -5.1047027 27.014855 -3.2190133 0 1491200 -3.2192428 -3.2192428 0.48439675 -0.18041347 1.1579773 0.47562645 -3.2192428 0 1491300 -3.2192495 -3.2192495 0.27811252 0.40437418 -0.086627719 0.5165911 -3.2192495 0 1491400 -3.2192511 -3.2192511 0.066423314 0.38145156 -0.08479873 -0.097382889 -3.2192511 0 1491500 -3.2192519 -3.2192519 -0.027704678 0.021846004 -0.056340445 -0.048619594 -3.2192519 0 1491600 -3.2192519 -3.2192519 -0.0032712336 -0.0042223698 -0.001927408 -0.0036639229 -3.2192519 0 1491700 -3.2192519 -3.2192519 -0.0022231249 -0.005650172 -0.00031895651 -0.00070024617 -3.2192519 0 1491800 -3.2192519 -3.2192519 -0.00053338669 0.0020645433 -0.003870567 0.00020586369 -3.2192519 0 1491900 -3.2192519 -3.2192519 0.00024821331 -0.00011286684 4.2132246e-05 0.00081537454 -3.2192519 0 1492000 -3.2192519 -3.2192519 1.1154759e-05 2.0049913e-06 7.2644211e-06 2.4194864e-05 -3.2192519 0 1492100 -3.2192519 -3.2192519 4.0130148e-07 3.8794596e-07 2.3897658e-07 5.7698191e-07 -3.2192519 0 1492200 -3.2192519 -3.2192519 -2.9029626e-09 -4.0856143e-09 -8.2703112e-09 3.6470376e-09 -3.2192519 0 1492300 -3.2192519 -3.2192519 -3.3415848e-09 -4.1167648e-09 -1.8031683e-09 -4.1048213e-09 -3.2192519 0 1492356 -3.2192519 -3.2192519 -1.3204952e-10 -2.1803606e-10 -8.3098093e-11 -9.5014409e-11 -3.2192519 0 Loop time of 13.8705 on 1 procs for 1259 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 = -3.21898410652 -3.21925190043 -3.21925190043 Force two-norm initial, final = 0.0343588 4.31762e-13 Force max component initial, final = 0.0333028 3.14703e-13 Final line search alpha, max atom move = 1 3.14703e-13 Iterations, force evaluations = 1259 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.611 | 12.611 | 12.611 | 0.0 | 90.92 Neigh | 0.036331 | 0.036331 | 0.036331 | 0.0 | 0.26 Comm | 0.21193 | 0.21193 | 0.21193 | 0.0 | 1.53 Output | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.00 Modify | 0.0028436 | 0.0028436 | 0.0028436 | 0.0 | 0.02 Other | | 1.008 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1492356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492356 -3.2217061 -3.2217061 -8.3359802 0.037765619 0.15185971 -25.197566 -3.2217061 0 1492400 -3.222008 -3.222008 -4.8896441 -5.9501537 -3.9981745 -4.720604 -3.222008 0 1492500 -3.2220245 -3.2220245 -0.021514328 -0.25016074 0.47662617 -0.29100841 -3.2220245 0 1492600 -3.2220265 -3.2220265 0.22827339 -0.14917113 0.25115287 0.58283842 -3.2220265 0 1492700 -3.2220279 -3.2220279 -0.27735462 -0.21700549 -0.43682574 -0.17823263 -3.2220279 0 1492800 -3.222029 -3.222029 -0.00073407951 0.00033951423 0.0028043495 -0.0053461023 -3.222029 0 1492900 -3.222029 -3.222029 -0.00014183941 -0.000274276 0.00019971118 -0.00035095341 -3.222029 0 1493000 -3.222029 -3.222029 -6.0114144e-05 -8.3503497e-05 -6.1444941e-05 -3.5393995e-05 -3.222029 0 1493072 -3.222029 -3.222029 4.9444198e-09 2.2999107e-07 -1.8567917e-07 -2.9478636e-08 -3.222029 0 Loop time of 8.10844 on 1 procs for 716 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 = -3.22170609156 -3.22202904396 -3.22202904396 Force two-norm initial, final = 0.0375551 2.20163e-09 Force max component initial, final = 0.0363718 4.31214e-10 Final line search alpha, max atom move = 0.5 2.15607e-10 Iterations, force evaluations = 716 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2436 | 7.2436 | 7.2436 | 0.0 | 89.33 Neigh | 0.0076547 | 0.0076547 | 0.0076547 | 0.0 | 0.09 Comm | 0.18938 | 0.18938 | 0.18938 | 0.0 | 2.34 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0019407 | 0.0019407 | 0.0019407 | 0.0 | 0.02 Other | | 0.6656 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1493072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493072 -3.2247236 -3.2247236 -8.8890516 -0.610271 0.52499113 -26.581875 -3.2247236 0 1493100 -3.22506 -3.22506 1.4693295 1.6906371 -0.16835602 2.8857075 -3.22506 0 1493200 -3.2250848 -3.2250848 -0.39788458 -0.63547724 -0.3198495 -0.23832699 -3.2250848 0 1493300 -3.2250854 -3.2250854 0.075537701 0.14968117 0.0903814 -0.01344947 -3.2250854 0 1493400 -3.2250856 -3.2250856 -0.046878611 -0.071260344 -0.13937754 0.07000205 -3.2250856 0 1493500 -3.2250857 -3.2250857 0.02144779 0.033219558 0.055217614 -0.024093801 -3.2250857 0 1493600 -3.2250857 -3.2250857 0.0026043926 0.00081253763 0.004065534 0.0029351063 -3.2250857 0 1493700 -3.2250857 -3.2250857 0.0071122359 0.003860343 0.0033077466 0.014168618 -3.2250857 0 1493800 -3.2250857 -3.2250857 -4.0055916e-05 0.00052121094 0.00087738049 -0.0015187592 -3.2250857 0 1493900 -3.2250857 -3.2250857 0.00067116483 0.00062557956 0.00062361911 0.00076429583 -3.2250857 0 1494000 -3.2250857 -3.2250857 2.217555e-06 0.00030483648 0.00018009018 -0.00047827399 -3.2250857 0 1494100 -3.2250857 -3.2250857 -0.00014469553 -0.00013096922 -0.00015300233 -0.00015011505 -3.2250857 0 1494121 -3.2250857 -3.2250857 0.00013398186 0.00013169524 0.00015530602 0.00011494433 -3.2250857 0 Loop time of 11.6709 on 1 procs for 1049 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 = -3.22472355943 -3.22508566943 -3.22508566943 Force two-norm initial, final = 0.0396524 3.42266e-07 Force max component initial, final = 0.0383456 2.23906e-07 Final line search alpha, max atom move = 1 2.23906e-07 Iterations, force evaluations = 1049 2091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.514 | 10.514 | 10.514 | 0.0 | 90.09 Neigh | 0.007654 | 0.007654 | 0.007654 | 0.0 | 0.07 Comm | 0.26988 | 0.26988 | 0.26988 | 0.0 | 2.31 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.00 Modify | 0.0025744 | 0.0025744 | 0.0025744 | 0.0 | 0.02 Other | | 0.876 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494121 -3.2279054 -3.2279054 -9.0410057 -1.5533056 1.1347344 -26.704446 -3.2279054 0 1494200 -3.2282644 -3.2282644 -0.11637099 -0.13182809 -0.063716804 -0.15356806 -3.2282644 0 1494300 -3.2282718 -3.2282718 0.32721128 0.28634826 0.33445985 0.36082572 -3.2282718 0 1494400 -3.2282721 -3.2282721 0.093051242 0.10222117 0.12931687 0.04761569 -3.2282721 0 1494500 -3.2282722 -3.2282722 -0.019380148 0.024317546 0.04509755 -0.12755554 -3.2282722 0 1494600 -3.2282722 -3.2282722 0.0042282653 -0.0024875863 -0.0070408463 0.022213228 -3.2282722 0 1494700 -3.2282722 -3.2282722 -0.0013132059 0.0016616202 6.7130257e-05 -0.0056683683 -3.2282722 0 1494800 -3.2282722 -3.2282722 0.00032078519 0.00021662249 -0.00029756354 0.0010432966 -3.2282722 0 1494831 -3.2282722 -3.2282722 2.9201059e-08 -2.666931e-07 9.4835714e-07 -5.9406086e-07 -3.2282722 0 Loop time of 7.9116 on 1 procs for 710 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 = -3.22790537088 -3.22827224737 -3.22827224737 Force two-norm initial, final = 0.0399364 6.51051e-08 Force max component initial, final = 0.0384977 1.45084e-08 Final line search alpha, max atom move = 0.5 7.25419e-09 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.108 | 7.108 | 7.108 | 0.0 | 89.84 Neigh | 0.093622 | 0.093622 | 0.093622 | 0.0 | 1.18 Comm | 0.20154 | 0.20154 | 0.20154 | 0.0 | 2.55 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.01786 | 0.01786 | 0.01786 | 0.0 | 0.23 Other | | 0.4903 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494831 -3.2310148 -3.2310148 -8.5677001 -2.7947397 2.0491975 -24.957558 -3.2310148 0 1494900 -3.2313299 -3.2313299 -0.23773836 -0.27089031 -0.21494187 -0.22738289 -3.2313299 0 1495000 -3.2313328 -3.2313328 -0.11675347 -0.1077332 -0.072202197 -0.17032503 -3.2313328 0 1495100 -3.2313339 -3.2313339 -0.042238677 -0.043174584 -0.084592766 0.0010513188 -3.2313339 0 1495200 -3.2313342 -3.2313342 0.23121281 0.28298362 0.2600595 0.15059531 -3.2313342 0 1495300 -3.2313343 -3.2313343 -0.0087202388 -0.016410668 -0.0079959967 -0.0017540516 -3.2313343 0 1495400 -3.2313343 -3.2313343 0.0013988592 0.0046643277 0.0027843395 -0.0032520897 -3.2313343 0 1495500 -3.2313343 -3.2313343 -0.00049866867 -0.0041330857 -0.00074095921 0.0033780389 -3.2313343 0 1495600 -3.2313343 -3.2313343 -0.0001375619 -7.6199743e-05 -0.00015415487 -0.00018233109 -3.2313343 0 1495636 -3.2313343 -3.2313343 8.1863908e-05 0.00020133575 -2.9808324e-05 7.4064296e-05 -3.2313343 0 Loop time of 8.90118 on 1 procs for 805 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 = -3.2310148009 -3.23133432153 -3.23133432153 Force two-norm initial, final = 0.0375905 3.16276e-07 Force max component initial, final = 0.0359572 2.89889e-07 Final line search alpha, max atom move = 1 2.89889e-07 Iterations, force evaluations = 805 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0049 | 8.0049 | 8.0049 | 0.0 | 89.93 Neigh | 0.0050941 | 0.0050941 | 0.0050941 | 0.0 | 0.06 Comm | 0.2409 | 0.2409 | 0.2409 | 0.0 | 2.71 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.0018754 | 0.0018754 | 0.0018754 | 0.0 | 0.02 Other | | 0.6481 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24968 ave 24968 max 24968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24968 Ave neighs/atom = 215.241 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495636 -3.2337083 -3.2337083 -7.2582577 -4.2309431 3.284771 -20.828601 -3.2337083 0 1495700 -3.2339187 -3.2339187 -0.85933167 -0.41061914 -0.5047528 -1.6626231 -3.2339187 0 1495800 -3.2339277 -3.2339277 -0.19016403 -0.012400199 0.03259219 -0.59068407 -3.2339277 0 1495900 -3.2339284 -3.2339284 -0.029540592 -0.034407291 0.1262871 -0.18050159 -3.2339284 0 1496000 -3.2339287 -3.2339287 -0.0084836468 -0.007054387 -0.011484325 -0.0069122287 -3.2339287 0 1496100 -3.2339287 -3.2339287 0.018744421 0.018917619 0.04095727 -0.0036416261 -3.2339287 0 1496200 -3.2339287 -3.2339287 -0.013482291 -0.030437992 -0.02365104 0.013642159 -3.2339287 0 1496300 -3.2339287 -3.2339287 0.0053309053 0.023580032 -0.00050699549 -0.0070803211 -3.2339287 0 1496400 -3.2339287 -3.2339287 0.017760544 0.0046983529 0.0088377725 0.039745507 -3.2339287 0 1496500 -3.2339287 -3.2339287 -0.00091734163 3.1945584e-05 -0.0017523434 -0.001031627 -3.2339287 0 1496531 -3.2339287 -3.2339287 0.00010224553 0.00011417125 0.00014672341 4.5841935e-05 -3.2339287 0 Loop time of 9.98055 on 1 procs for 895 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 = -3.23370831318 -3.23392868772 -3.23392868772 Force two-norm initial, final = 0.0320563 2.77615e-07 Force max component initial, final = 0.0299923 2.11162e-07 Final line search alpha, max atom move = 1 2.11162e-07 Iterations, force evaluations = 895 1787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.087 | 9.087 | 9.087 | 0.0 | 91.05 Neigh | 0.041654 | 0.041654 | 0.041654 | 0.0 | 0.42 Comm | 0.24192 | 0.24192 | 0.24192 | 0.0 | 2.42 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0021665 | 0.0021665 | 0.0021665 | 0.0 | 0.02 Other | | 0.6074 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24984 ave 24984 max 24984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24984 Ave neighs/atom = 215.379 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496531 -3.2356125 -3.2356125 -5.0923736 -5.6305179 4.7152333 -14.361836 -3.2356125 0 1496600 -3.2357143 -3.2357143 0.83766759 0.33182016 1.1556036 1.025579 -3.2357143 0 1496700 -3.2357155 -3.2357155 0.030978936 0.041122731 0.015802824 0.036011252 -3.2357155 0 1496800 -3.2357157 -3.2357157 0.018939093 0.034300824 -0.0030368508 0.025553307 -3.2357157 0 1496900 -3.2357157 -3.2357157 0.006733624 0.018377463 -0.001428828 0.0032522368 -3.2357157 0 1497000 -3.2357157 -3.2357157 0.00061450181 0.001571936 -0.000624603 0.00089617242 -3.2357157 0 1497100 -3.2357157 -3.2357157 4.4195891e-06 1.0013199e-06 6.667489e-06 5.5899584e-06 -3.2357157 0 1497116 -3.2357157 -3.2357157 5.1243119e-05 9.5818208e-05 1.6729398e-05 4.118175e-05 -3.2357157 0 Loop time of 6.50178 on 1 procs for 585 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 = -3.23561249005 -3.23571571717 -3.23571571717 Force two-norm initial, final = 0.0239264 1.52689e-07 Force max component initial, final = 0.0206717 1.37893e-07 Final line search alpha, max atom move = 1 1.37893e-07 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.833 | 5.833 | 5.833 | 0.0 | 89.71 Neigh | 0.053366 | 0.053366 | 0.053366 | 0.0 | 0.82 Comm | 0.17702 | 0.17702 | 0.17702 | 0.0 | 2.72 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0014186 | 0.0014186 | 0.0014186 | 0.0 | 0.02 Other | | 0.4367 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25031 ave 25031 max 25031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25031 Ave neighs/atom = 215.784 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 : 1497116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497116 -3.2364805 -3.2364805 -2.2988382 -6.6108575 6.0812328 -6.3668898 -3.2364805 0 1497200 -3.2365018 -3.2365018 -0.031537969 -0.17849334 0.15015521 -0.066275778 -3.2365018 0 1497300 -3.2365022 -3.2365022 -0.0054596198 0.024969828 -0.016201652 -0.025147036 -3.2365022 0 1497400 -3.2365022 -3.2365022 0.013598546 0.012933678 0.0033114385 0.024550522 -3.2365022 0 1497500 -3.2365022 -3.2365022 0.00074821775 -0.0054664303 -0.017550842 0.025261926 -3.2365022 0 1497600 -3.2365022 -3.2365022 -0.0013270173 -0.0016596413 -0.0012779246 -0.001043486 -3.2365022 0 1497700 -3.2365022 -3.2365022 -3.6096859e-05 -1.614398e-06 -2.3390092e-05 -8.3286088e-05 -3.2365022 0 1497800 -3.2365022 -3.2365022 4.7827149e-05 7.7473282e-05 0.00013444044 -6.8432279e-05 -3.2365022 0 1497820 -3.2365022 -3.2365022 -2.931432e-06 -1.2404702e-06 -1.5899294e-06 -5.9638965e-06 -3.2365022 0 Loop time of 7.8582 on 1 procs for 704 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 = -3.23648053174 -3.23650218385 -3.23650218385 Force two-norm initial, final = 0.0160537 1.84129e-08 Force max component initial, final = 0.00951276 8.58219e-09 Final line search alpha, max atom move = 0.5 4.29109e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1282 | 7.1282 | 7.1282 | 0.0 | 90.71 Neigh | 0.0178 | 0.0178 | 0.0178 | 0.0 | 0.23 Comm | 0.15622 | 0.15622 | 0.15622 | 0.0 | 1.99 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.022649 | 0.022649 | 0.022649 | 0.0 | 0.29 Other | | 0.533 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497820 -3.2363338 -3.2363338 0.47083303 -6.9695866 6.9803149 1.4017708 -3.2363338 0 1497900 -3.2363373 -3.2363373 0.012541578 0.0069726661 0.022589925 0.0080621439 -3.2363373 0 1498000 -3.2363373 -3.2363373 0.0013032552 -0.0042315987 0.0056827632 0.0024586012 -3.2363373 0 1498100 -3.2363373 -3.2363373 -0.00017761965 -0.00025666064 -0.00013180124 -0.00014439706 -3.2363373 0 1498175 -3.2363373 -3.2363373 -5.601451e-08 -1.133371e-06 9.0756451e-07 5.7762909e-08 -3.2363373 0 Loop time of 3.9981 on 1 procs for 355 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 = -3.2363338039 -3.23633734366 -3.23633734366 Force two-norm initial, final = 0.0143465 1.91832e-08 Force max component initial, final = 0.0100432 5.28579e-09 Final line search alpha, max atom move = 0.5 2.64289e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5546 | 3.5546 | 3.5546 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11588 | 0.11588 | 0.11588 | 0.0 | 2.90 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.00 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.02 Other | | 0.3266 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498175 -3.2368234 -3.2368234 -1.447752 -0.24503132 -0.06859453 -4.0296301 -3.2368234 0 1498200 -3.2368301 -3.2368301 0.35386156 0.47683366 0.24855042 0.33620059 -3.2368301 0 1498300 -3.236831 -3.236831 -0.30515303 -0.24700789 -0.26482004 -0.40363118 -3.236831 0 1498400 -3.2368312 -3.2368312 0.001675604 0.00085606922 -0.0073933317 0.011564075 -3.2368312 0 1498500 -3.2368312 -3.2368312 0.0060085924 0.010851608 0.010285244 -0.0031110746 -3.2368312 0 1498600 -3.2368312 -3.2368312 -0.00052829019 -0.0021594694 -0.0012995351 0.001874134 -3.2368312 0 1498689 -3.2368312 -3.2368312 -9.8833636e-05 1.1434993e-05 -3.9371693e-05 -0.00026856421 -3.2368312 0 Loop time of 5.78577 on 1 procs for 514 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 = -3.23682338634 -3.23683117018 -3.23683117018 Force two-norm initial, final = 0.00603794 4.33303e-07 Force max component initial, final = 0.00579793 3.86429e-07 Final line search alpha, max atom move = 1 3.86429e-07 Iterations, force evaluations = 514 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.213 | 5.213 | 5.213 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091393 | 0.091393 | 0.091393 | 0.0 | 1.58 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.02 Other | | 0.4799 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498689 -3.2360245 -3.2360245 2.4337 -6.8603752 7.5144649 6.6470102 -3.2360245 0 1498700 -3.2360437 -3.2360437 -0.46420527 -0.074875703 -0.70090086 -0.61683925 -3.2360437 0 1498800 -3.236047 -3.236047 -0.069123308 -0.054547328 -0.057953955 -0.094868642 -3.236047 0 1498900 -3.2360471 -3.2360471 0.016431838 0.022952365 0.0013934817 0.024949667 -3.2360471 0 1499000 -3.2360471 -3.2360471 -0.0012397747 0.00054030097 0.0026469928 -0.0069066178 -3.2360471 0 1499100 -3.2360471 -3.2360471 -7.6284259e-05 -0.0014897168 -0.00010482333 0.0013656874 -3.2360471 0 1499200 -3.2360471 -3.2360471 -1.1909116e-05 -2.4515863e-05 -1.410679e-05 2.8953061e-06 -3.2360471 0 1499300 -3.2360471 -3.2360471 -2.3124365e-06 -3.3292178e-06 -3.4734855e-06 -1.3460628e-07 -3.2360471 0 1499395 -3.2360471 -3.2360471 -3.0378503e-11 6.7313331e-10 -4.6274551e-10 -3.0152331e-10 -3.2360471 0 Loop time of 7.87974 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 = -3.23602448722 -3.23604706832 -3.23604706832 Force two-norm initial, final = 0.0176959 1.51989e-11 Force max component initial, final = 0.0108112 2.62526e-12 Final line search alpha, max atom move = 0.5 1.31263e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2297 | 7.2297 | 7.2297 | 0.0 | 91.75 Neigh | 0.0015159 | 0.0015159 | 0.0015159 | 0.0 | 0.02 Comm | 0.1293 | 0.1293 | 0.1293 | 0.0 | 1.64 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0017214 | 0.0017214 | 0.0017214 | 0.0 | 0.02 Other | | 0.5172 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499395 -3.2348 -3.2348 3.7927032 -6.0963637 7.1322495 10.342224 -3.2348 0 1499400 -3.234831 -3.234831 -2.5585032 -6.9684315 7.1662849 -7.8733632 -3.234831 0 1499500 -3.2348481 -3.2348481 -0.2760364 -0.49914006 -0.080225402 -0.24874372 -3.2348481 0 1499600 -3.2348493 -3.2348493 0.010809328 -0.053857047 -0.064376759 0.15066179 -3.2348493 0 1499700 -3.2348494 -3.2348494 0.024714303 0.041654855 0.0040467815 0.028441271 -3.2348494 0 1499800 -3.2348494 -3.2348494 0.011314945 0.046398075 0.017082816 -0.029536056 -3.2348494 0 1499900 -3.2348494 -3.2348494 0.00022079116 -2.6270445e-05 2.9567977e-05 0.00065907594 -3.2348494 0 1499916 -3.2348494 -3.2348494 -0.00024993661 -0.00023057179 -0.00013754281 -0.00038169522 -3.2348494 0 Loop time of 5.84044 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 = energy tolerance Energy initial, next-to-last, final = -3.23480003769 -3.23484939383 -3.23484939383 Force two-norm initial, final = 0.0205292 7.33146e-07 Force max component initial, final = 0.0148813 5.49184e-07 Final line search alpha, max atom move = 1 5.49184e-07 Iterations, force evaluations = 521 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2805 | 5.2805 | 5.2805 | 0.0 | 90.41 Neigh | 0.035621 | 0.035621 | 0.035621 | 0.0 | 0.61 Comm | 0.20716 | 0.20716 | 0.20716 | 0.0 | 3.55 Output | 0.01649 | 0.01649 | 0.01649 | 0.0 | 0.28 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.02 Other | | 0.2994 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499916 -3.2334673 -3.2334673 4.2601609 -5.0438793 6.2578215 11.566541 -3.2334673 0 1500000 -3.2335258 -3.2335258 -0.23417212 0.44256245 -0.86238357 -0.28269525 -3.2335258 0 1500100 -3.2335274 -3.2335274 -0.026355045 -0.042967034 -0.018394737 -0.017703364 -3.2335274 0 1500200 -3.2335274 -3.2335274 -0.016727273 0.027219562 0.0068590784 -0.084260459 -3.2335274 0 1500300 -3.2335274 -3.2335274 0.0018528822 0.0017462638 0.0022848351 0.0015275478 -3.2335274 0 1500389 -3.2335274 -3.2335274 -0.00023785776 -0.00015565986 -0.00035315299 -0.00020476042 -3.2335274 0 Loop time of 5.35021 on 1 procs for 473 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 = -3.23346731069 -3.23352738799 -3.23352738799 Force two-norm initial, final = 0.0208061 7.47424e-07 Force max component initial, final = 0.016646 5.0829e-07 Final line search alpha, max atom move = 1 5.0829e-07 Iterations, force evaluations = 473 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8473 | 4.8473 | 4.8473 | 0.0 | 90.60 Neigh | 0.019804 | 0.019804 | 0.019804 | 0.0 | 0.37 Comm | 0.1225 | 0.1225 | 0.1225 | 0.0 | 2.29 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.02 Other | | 0.3593 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500389 -3.2322379 -3.2322379 4.0411409 -3.925642 5.1118944 10.93717 -3.2322379 0 1500400 -3.2322803 -3.2322803 0.36773498 -3.9038481 3.0128522 1.9942008 -3.2322803 0 1500500 -3.232291 -3.232291 -0.0052400893 0.060365817 0.028297125 -0.10438321 -3.232291 0 1500600 -3.232291 -3.232291 0.0029861945 0.0062717353 0.00022809515 0.0024587529 -3.232291 0 1500700 -3.232291 -3.232291 -0.00069865462 -0.00053262759 -0.0012396226 -0.00032371365 -3.232291 0 1500742 -3.232291 -3.232291 -1.7655791e-05 -8.4207124e-05 -5.5347794e-05 8.6587545e-05 -3.232291 0 Loop time of 3.97696 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 = -3.23223785689 -3.23229102998 -3.23229102998 Force two-norm initial, final = 0.0187976 3.29892e-07 Force max component initial, final = 0.0157436 1.24633e-07 Final line search alpha, max atom move = 0.5 6.23165e-08 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4979 | 3.4979 | 3.4979 | 0.0 | 87.95 Neigh | 0.041835 | 0.041835 | 0.041835 | 0.0 | 1.05 Comm | 0.099635 | 0.099635 | 0.099635 | 0.0 | 2.51 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.02 Other | | 0.3366 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500742 -3.2312363 -3.2312363 3.3661751 -2.8510225 3.8633811 9.0861667 -3.2312363 0 1500800 -3.2312711 -3.2312711 -0.12722632 -0.36824993 0.1251607 -0.13858975 -3.2312711 0 1500900 -3.2312727 -3.2312727 0.13389008 0.15032028 0.02622398 0.22512599 -3.2312727 0 1501000 -3.2312728 -3.2312728 -0.024610325 -0.068944101 0.03246031 -0.037347185 -3.2312728 0 1501100 -3.2312729 -3.2312729 0.0027783611 0.0011416801 0.0045636854 0.0026297179 -3.2312729 0 1501200 -3.2312729 -3.2312729 -0.00095602845 -0.006701343 -0.0012732514 0.0051065091 -3.2312729 0 1501300 -3.2312729 -3.2312729 -0.00094101044 -0.00037127975 -0.0014759432 -0.00097580838 -3.2312729 0 1501400 -3.2312729 -3.2312729 0.00013713703 0.00020109196 -3.1744098e-05 0.00024206322 -3.2312729 0 1501448 -3.2312729 -3.2312729 -3.6790835e-09 5.5744267e-08 -1.6778277e-07 1.0100126e-07 -3.2312729 0 Loop time of 7.95867 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 = -3.23123627161 -3.2312728647 -3.2312728647 Force two-norm initial, final = 0.0152349 8.83394e-09 Force max component initial, final = 0.0130818 1.77242e-09 Final line search alpha, max atom move = 0.5 8.86211e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0805 | 7.0805 | 7.0805 | 0.0 | 88.97 Neigh | 0.0030839 | 0.0030839 | 0.0030839 | 0.0 | 0.04 Comm | 0.1666 | 0.1666 | 0.1666 | 0.0 | 2.09 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0017591 | 0.0017591 | 0.0017591 | 0.0 | 0.02 Other | | 0.7065 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501448 -3.2305294 -3.2305294 2.3918718 -1.8717612 2.5953311 6.4520453 -3.2305294 0 1501500 -3.2305476 -3.2305476 -0.043806703 -0.18030216 0.17217185 -0.1232898 -3.2305476 0 1501600 -3.230548 -3.230548 -0.021104653 0.026369031 0.037683882 -0.12736687 -3.230548 0 1501700 -3.2305481 -3.2305481 0.0190444 0.02579135 0.0051573804 0.026184469 -3.2305481 0 1501800 -3.2305481 -3.2305481 -0.0027348958 -0.010394927 -0.00080149026 0.0029917302 -3.2305481 0 1501900 -3.2305481 -3.2305481 0.00089722833 0.0015190875 0.00069372424 0.00047887323 -3.2305481 0 1502000 -3.2305481 -3.2305481 0.00010948628 0.00010407353 8.1890383e-05 0.00014249492 -3.2305481 0 1502027 -3.2305481 -3.2305481 -0.00010809099 -0.00015657546 1.4280939e-05 -0.00018197845 -3.2305481 0 Loop time of 6.45789 on 1 procs for 579 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 = -3.2305294288 -3.23054810739 -3.23054810739 Force two-norm initial, final = 0.0106858 3.47786e-07 Force max component initial, final = 0.00929098 2.62044e-07 Final line search alpha, max atom move = 1 2.62044e-07 Iterations, force evaluations = 579 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7679 | 5.7679 | 5.7679 | 0.0 | 89.32 Neigh | 0.001543 | 0.001543 | 0.001543 | 0.0 | 0.02 Comm | 0.12697 | 0.12697 | 0.12697 | 0.0 | 1.97 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.017668 | 0.017668 | 0.017668 | 0.0 | 0.27 Other | | 0.5436 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25029 ave 25029 max 25029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25029 Ave neighs/atom = 215.767 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502027 -3.2301497 -3.2301497 1.3023578 -0.94418474 1.361855 3.4894031 -3.2301497 0 1502100 -3.230155 -3.230155 -0.061335301 -0.10298392 -0.039525948 -0.041496037 -3.230155 0 1502200 -3.2301552 -3.2301552 -0.071905842 0.0041361221 -0.10283415 -0.11701949 -3.2301552 0 1502300 -3.2301552 -3.2301552 -0.0058699425 -0.010024009 -0.003199703 -0.0043861152 -3.2301552 0 1502400 -3.2301552 -3.2301552 0.0012067231 0.0012851227 0.0011000025 0.001235044 -3.2301552 0 1502500 -3.2301552 -3.2301552 9.582042e-05 0.00015560252 0.00010666851 2.5190224e-05 -3.2301552 0 1502600 -3.2301552 -3.2301552 2.2025237e-08 7.331434e-07 2.1007051e-06 -2.7677728e-06 -3.2301552 0 1502700 -3.2301552 -3.2301552 -1.5353951e-08 1.5669562e-08 7.0915225e-09 -6.8822938e-08 -3.2301552 0 1502729 -3.2301552 -3.2301552 9.1618853e-10 7.4592672e-10 8.1569271e-10 1.1869462e-09 -3.2301552 0 Loop time of 7.85625 on 1 procs for 702 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 = -3.23014965014 -3.23015520073 -3.23015520073 Force two-norm initial, final = 0.00573463 3.97889e-12 Force max component initial, final = 0.00502541 1.70941e-12 Final line search alpha, max atom move = 1 1.70941e-12 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1662 | 7.1662 | 7.1662 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14194 | 0.14194 | 0.14194 | 0.0 | 1.81 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0017812 | 0.0017812 | 0.0017812 | 0.0 | 0.02 Other | | 0.5461 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25013 ave 25013 max 25013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25013 Ave neighs/atom = 215.629 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502729 -3.2301103 -3.2301103 0.15221208 -0.10133873 0.16738683 0.39058814 -3.2301103 0 1502800 -3.2301104 -3.2301104 -0.0073037942 -0.0092683759 -0.004839256 -0.0078037506 -3.2301104 0 1502900 -3.2301104 -3.2301104 0.0003977326 0.0044582705 -6.0847487e-05 -0.0032042252 -3.2301104 0 1502973 -3.2301104 -3.2301104 -5.1379928e-05 -8.0819876e-05 -0.00050427293 0.00043095302 -3.2301104 0 Loop time of 2.74436 on 1 procs for 244 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 = -3.23011030991 -3.23011038578 -3.23011038578 Force two-norm initial, final = 0.000650369 1.04754e-06 Force max component initial, final = 0.000562562 7.26306e-07 Final line search alpha, max atom move = 1 7.26306e-07 Iterations, force evaluations = 244 487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5315 | 2.5315 | 2.5315 | 0.0 | 92.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061261 | 0.061261 | 0.061261 | 0.0 | 2.23 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.02 Other | | 0.1509 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24961 ave 24961 max 24961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24961 Ave neighs/atom = 215.181 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502973 -3.2304121 -3.2304121 -0.97929707 0.72074629 -0.99535561 -2.6632819 -3.2304121 0 1503000 -3.2304152 -3.2304152 0.063950497 0.25370806 0.18550842 -0.247365 -3.2304152 0 1503100 -3.2304154 -3.2304154 0.0085940465 0.0087690296 -0.0015466636 0.018559774 -3.2304154 0 1503200 -3.2304154 -3.2304154 0.00071731679 0.011998481 -0.0047853793 -0.0050611513 -3.2304154 0 1503300 -3.2304154 -3.2304154 -1.4274942e-06 -1.2287304e-05 1.815222e-05 -1.0147398e-05 -3.2304154 0 1503326 -3.2304154 -3.2304154 -5.4558747e-07 -4.4238673e-06 2.0264731e-06 7.6063179e-07 -3.2304154 0 Loop time of 4.00343 on 1 procs for 353 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 = -3.23041214296 -3.23041538493 -3.23041538493 Force two-norm initial, final = 0.00435115 1.06069e-08 Force max component initial, final = 0.00383594 6.37127e-09 Final line search alpha, max atom move = 0.5 3.18564e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6697 | 3.6697 | 3.6697 | 0.0 | 91.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11585 | 0.11585 | 0.11585 | 0.0 | 2.89 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.02 Other | | 0.2168 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503326 -3.2310442 -3.2310442 -2.0415076 1.5378904 -2.1368156 -5.5255977 -3.2310442 0 1503400 -3.2310583 -3.2310583 -0.33301787 -0.44332643 -0.44835235 -0.10737483 -3.2310583 0 1503500 -3.2310585 -3.2310585 0.0070964814 -0.0031024681 0.0037987034 0.020593209 -3.2310585 0 1503600 -3.2310585 -3.2310585 0.024183515 0.036689958 0.028734517 0.0071260694 -3.2310585 0 1503700 -3.2310585 -3.2310585 -0.0042732897 -0.0073051674 -0.0014362367 -0.0040784649 -3.2310585 0 1503800 -3.2310585 -3.2310585 0.00093199708 -0.0004045604 0.0027627288 0.00043782286 -3.2310585 0 1503900 -3.2310585 -3.2310585 -0.00016354737 -0.00092219138 0.00049569914 -6.4149872e-05 -3.2310585 0 1503941 -3.2310585 -3.2310585 9.357496e-05 0.00024598264 -0.00017194335 0.00020668559 -3.2310585 0 Loop time of 6.91933 on 1 procs for 615 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 = -3.23104420157 -3.2310584595 -3.2310584595 Force two-norm initial, final = 0.00907978 7.45418e-07 Force max component initial, final = 0.00795812 3.54217e-07 Final line search alpha, max atom move = 1 3.54217e-07 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2882 | 6.2882 | 6.2882 | 0.0 | 90.88 Neigh | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.02 Comm | 0.11356 | 0.11356 | 0.11356 | 0.0 | 1.64 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0015478 | 0.0015478 | 0.0015478 | 0.0 | 0.02 Other | | 0.5142 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503941 -3.2319777 -3.2319777 -2.9575155 2.4086409 -3.2659236 -8.0152636 -3.2319777 0 1504000 -3.2320066 -3.2320066 -0.84618344 -0.41529382 -1.0073395 -1.115917 -3.2320066 0 1504100 -3.2320082 -3.2320082 -0.27309293 -0.31774783 -0.15885678 -0.34267418 -3.2320082 0 1504200 -3.2320082 -3.2320082 -0.048718134 -0.030048424 -0.051038893 -0.065067083 -3.2320082 0 1504300 -3.2320082 -3.2320082 -0.0031756979 -0.0034074147 -0.0033846194 -0.0027350597 -3.2320082 0 1504400 -3.2320082 -3.2320082 0.00071688163 0.0013920172 0.0022187467 -0.0014601191 -3.2320082 0 1504500 -3.2320082 -3.2320082 0.00056327137 0.00046033419 0.00071415194 0.00051532798 -3.2320082 0 1504509 -3.2320082 -3.2320082 -9.116044e-05 -8.2962317e-05 -9.5040059e-05 -9.5478944e-05 -3.2320082 0 Loop time of 6.43698 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 = -3.23197771867 -3.23200824573 -3.23200824573 Force two-norm initial, final = 0.0133207 2.66837e-07 Force max component initial, final = 0.0115425 1.375e-07 Final line search alpha, max atom move = 1 1.375e-07 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7871 | 5.7871 | 5.7871 | 0.0 | 89.90 Neigh | 0.0015721 | 0.0015721 | 0.0015721 | 0.0 | 0.02 Comm | 0.13123 | 0.13123 | 0.13123 | 0.0 | 2.04 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.017649 | 0.017649 | 0.017649 | 0.0 | 0.27 Other | | 0.4992 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504509 -3.2331543 -3.2331543 -3.64962 3.322439 -4.3769726 -9.8943265 -3.2331543 0 1504600 -3.2331994 -3.2331994 0.28891908 0.44300325 0.79291521 -0.36916121 -3.2331994 0 1504700 -3.2332013 -3.2332013 -0.21230104 -0.088844676 -0.30820582 -0.23985263 -3.2332013 0 1504800 -3.2332015 -3.2332015 0.00013767264 0.024973429 -0.040115184 0.015554773 -3.2332015 0 1504900 -3.2332015 -3.2332015 0.023246336 0.052352776 -0.017722953 0.035109184 -3.2332015 0 1505000 -3.2332015 -3.2332015 0.0021678281 0.0005463992 0.0022377464 0.0037193387 -3.2332015 0 1505061 -3.2332015 -3.2332015 -0.00045966239 -0.0010500364 -0.00012892548 -0.00020002526 -3.2332015 0 Loop time of 6.36093 on 1 procs for 552 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 = -3.23315427286 -3.2332015097 -3.2332015097 Force two-norm initial, final = 0.0167645 1.55687e-06 Force max component initial, final = 0.0142461 1.51141e-06 Final line search alpha, max atom move = 1 1.51141e-06 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.735 | 5.735 | 5.735 | 0.0 | 90.16 Neigh | 0.004796 | 0.004796 | 0.004796 | 0.0 | 0.08 Comm | 0.12779 | 0.12779 | 0.12779 | 0.0 | 2.01 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.02 Other | | 0.4917 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505061 -3.2344669 -3.2344669 -3.9691346 4.3097768 -5.4321518 -10.785029 -3.2344669 0 1505100 -3.2345174 -3.2345174 -0.059837042 -0.82448296 0.94858933 -0.3036175 -3.2345174 0 1505200 -3.2345227 -3.2345227 0.31541741 0.6586338 -0.11697766 0.40459608 -3.2345227 0 1505300 -3.2345237 -3.2345237 -0.033742229 0.08077589 -0.099881203 -0.082121374 -3.2345237 0 1505400 -3.2345239 -3.2345239 -0.051700965 -0.060098827 -0.10608656 0.011082488 -3.2345239 0 1505500 -3.2345239 -3.2345239 -0.0059730553 -0.024018079 0.014339214 -0.0082403 -3.2345239 0 1505600 -3.2345239 -3.2345239 -1.4188065e-05 -0.0013275638 0.0032157101 -0.0019307105 -3.2345239 0 1505700 -3.2345239 -3.2345239 6.3204155e-06 0.00091125244 0.00024750854 -0.0011397997 -3.2345239 0 1505767 -3.2345239 -3.2345239 -8.0884699e-08 1.4111195e-11 -4.6771136e-07 2.2504315e-07 -3.2345239 0 Loop time of 7.95782 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 = -3.2344669246 -3.23452391873 -3.23452391873 Force two-norm initial, final = 0.0189563 2.4396e-08 Force max component initial, final = 0.0155254 4.97728e-09 Final line search alpha, max atom move = 0.5 2.48864e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.167 | 7.167 | 7.167 | 0.0 | 90.06 Neigh | 0.023338 | 0.023338 | 0.023338 | 0.0 | 0.29 Comm | 0.26465 | 0.26465 | 0.26465 | 0.0 | 3.33 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0017397 | 0.0017397 | 0.0017397 | 0.0 | 0.02 Other | | 0.5008 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25067 ave 25067 max 25067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25067 Ave neighs/atom = 216.095 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 : 1505767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505767 -3.2357354 -3.2357354 -3.7289729 5.3459537 -6.3517823 -10.18109 -3.2357354 0 1505800 -3.2357819 -3.2357819 -1.1850821 -2.0992202 -0.29478184 -1.1612444 -3.2357819 0 1505900 -3.2357861 -3.2357861 -0.3726804 -0.27825366 -0.56122969 -0.27855784 -3.2357861 0 1506000 -3.2357869 -3.2357869 -0.064658848 -0.084151957 0.069466408 -0.17929099 -3.2357869 0 1506100 -3.2357871 -3.2357871 0.071808997 0.0045231948 0.124995 0.085908797 -3.2357871 0 1506200 -3.2357871 -3.2357871 0.0074088683 0.020685408 0.0018841653 -0.00034296852 -3.2357871 0 1506300 -3.2357871 -3.2357871 0.00016862421 9.3895824e-05 -8.1905031e-05 0.00049388183 -3.2357871 0 1506400 -3.2357871 -3.2357871 8.4659982e-06 1.8719519e-05 -5.9685492e-07 7.2753301e-06 -3.2357871 0 1506436 -3.2357871 -3.2357871 8.8204896e-07 7.7053528e-07 -4.5707966e-07 2.3326913e-06 -3.2357871 0 Loop time of 7.55132 on 1 procs for 669 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 = -3.23573535758 -3.23578711363 -3.23578711363 Force two-norm initial, final = 0.0193486 4.48677e-09 Force max component initial, final = 0.0146529 3.35749e-09 Final line search alpha, max atom move = 1 3.35749e-09 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6992 | 6.6992 | 6.6992 | 0.0 | 88.72 Neigh | 0.037199 | 0.037199 | 0.037199 | 0.0 | 0.49 Comm | 0.099539 | 0.099539 | 0.099539 | 0.0 | 1.32 Output | 0.016516 | 0.016516 | 0.016516 | 0.0 | 0.22 Modify | 0.017818 | 0.017818 | 0.017818 | 0.0 | 0.24 Other | | 0.681 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 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 : 1506436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506436 -3.2366907 -3.2366907 -2.7382341 6.3019874 -7.010836 -7.5058536 -3.2366907 0 1506500 -3.2367195 -3.2367195 -0.23724475 0.22204542 -0.1143535 -0.81942617 -3.2367195 0 1506600 -3.2367201 -3.2367201 -0.027714904 -0.057830048 0.0023699871 -0.027684652 -3.2367201 0 1506700 -3.2367201 -3.2367201 -0.005458787 -0.0045203318 -0.0091835952 -0.002672434 -3.2367201 0 1506800 -3.2367201 -3.2367201 6.0277449e-06 1.3438401e-05 3.666314e-05 -3.2018306e-05 -3.2367201 0 1506900 -3.2367201 -3.2367201 0.00067355785 0.0016006365 0.0016151146 -0.0011950775 -3.2367201 0 1506999 -3.2367201 -3.2367201 0.00011411618 0.00026783884 0.00018947424 -0.00011496454 -3.2367201 0 Loop time of 6.29973 on 1 procs for 563 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 = -3.23669068294 -3.23672013865 -3.23672013865 Force two-norm initial, final = 0.0176058 5.66734e-07 Force max component initial, final = 0.0108006 3.85252e-07 Final line search alpha, max atom move = 1 3.85252e-07 Iterations, force evaluations = 563 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.759 | 5.759 | 5.759 | 0.0 | 91.42 Neigh | 0.0031738 | 0.0031738 | 0.0031738 | 0.0 | 0.05 Comm | 0.094711 | 0.094711 | 0.094711 | 0.0 | 1.50 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.02 Other | | 0.4413 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506999 -3.2369962 -3.2369962 -0.817778 7.0458326 -7.2229564 -2.2762102 -3.2369962 0 1507000 -3.236999 -3.236999 0.95619457 1.4182905 0.25974971 1.1905435 -3.236999 0 1507100 -3.2370015 -3.2370015 -0.0049908602 0.0015116758 -0.0084796008 -0.0080046555 -3.2370015 0 1507200 -3.2370015 -3.2370015 -0.00074329468 -0.0010478302 0.0006997735 -0.0018818273 -3.2370015 0 1507300 -3.2370015 -3.2370015 -7.6720675e-05 -0.00020866579 8.6907809e-05 -0.00010840404 -3.2370015 0 1507354 -3.2370015 -3.2370015 -3.147749e-09 1.006976e-08 -1.3639499e-08 -5.8735077e-09 -3.2370015 0 Loop time of 4.00615 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 = -3.23699621162 -3.23700147134 -3.23700147134 Force two-norm initial, final = 0.0149113 2.81935e-09 Force max component initial, final = 0.010392 6.99642e-10 Final line search alpha, max atom move = 0.5 3.49821e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6037 | 3.6037 | 3.6037 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066985 | 0.066985 | 0.066985 | 0.0 | 1.67 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.02 Other | | 0.3344 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507354 -3.2363411 -3.2363411 1.9606098 7.2883708 -6.8415271 5.4349858 -3.2363411 0 1507400 -3.2363568 -3.2363568 0.3088586 -0.04422558 0.40175834 0.56904304 -3.2363568 0 1507500 -3.2363571 -3.2363571 -0.0068126954 -0.0097017607 -0.0054668719 -0.0052694536 -3.2363571 0 1507600 -3.2363571 -3.2363571 0.0055432778 0.0051681976 0.0074391828 0.004022453 -3.2363571 0 1507700 -3.2363571 -3.2363571 -2.078029e-05 -6.2861862e-05 -6.0711296e-05 6.1232287e-05 -3.2363571 0 1507800 -3.2363571 -3.2363571 4.5515227e-06 -5.0761172e-06 7.4165346e-06 1.1314151e-05 -3.2363571 0 1507900 -3.2363571 -3.2363571 3.3711878e-08 6.0750825e-08 8.220685e-08 -4.1822039e-08 -3.2363571 0 1508000 -3.2363571 -3.2363571 2.051136e-12 3.3548582e-10 -6.3947664e-10 3.1014422e-10 -3.2363571 0 1508030 -3.2363571 -3.2363571 4.8774134e-10 3.5064441e-09 -2.3101071e-10 -1.8122094e-09 -3.2363571 0 Loop time of 7.54274 on 1 procs for 676 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23634112473 -3.23635714129 -3.23635714129 Force two-norm initial, final = 0.0165203 5.7265e-12 Force max component initial, final = 0.0104857 5.04399e-12 Final line search alpha, max atom move = 1 5.04399e-12 Iterations, force evaluations = 676 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8117 | 6.8117 | 6.8117 | 0.0 | 90.31 Neigh | 0.0030553 | 0.0030553 | 0.0030553 | 0.0 | 0.04 Comm | 0.16459 | 0.16459 | 0.16459 | 0.0 | 2.18 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.017794 | 0.017794 | 0.017794 | 0.0 | 0.24 Other | | 0.5453 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25052 ave 25052 max 25052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25052 Ave neighs/atom = 215.966 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508030 -3.2346005 -3.2346005 5.1731774 6.8122379 -5.8643103 14.571605 -3.2346005 0 1508100 -3.2346952 -3.2346952 0.0062167423 0.00084300466 0.023286266 -0.005479044 -3.2346952 0 1508200 -3.2346953 -3.2346953 -0.025543244 -0.039248703 -0.033563406 -0.0038176239 -3.2346953 0 1508300 -3.2346953 -3.2346953 0.00010015966 0.0043447822 0.0042315084 -0.0082758116 -3.2346953 0 1508400 -3.2346953 -3.2346953 -0.00084505846 0.0046543233 0.0024019766 -0.0095914753 -3.2346953 0 1508500 -3.2346953 -3.2346953 -0.0011407136 -0.002286529 -0.0018333491 0.00069773738 -3.2346953 0 1508535 -3.2346953 -3.2346953 1.2983203e-05 4.7398444e-06 4.6379462e-07 3.3745971e-05 -3.2346953 0 Loop time of 5.70215 on 1 procs for 505 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 = -3.23460045234 -3.23469526641 -3.23469526641 Force two-norm initial, final = 0.0253427 6.79647e-08 Force max component initial, final = 0.020966 4.855e-08 Final line search alpha, max atom move = 1 4.855e-08 Iterations, force evaluations = 505 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0947 | 5.0947 | 5.0947 | 0.0 | 89.35 Neigh | 0.020902 | 0.020902 | 0.020902 | 0.0 | 0.37 Comm | 0.18966 | 0.18966 | 0.18966 | 0.0 | 3.33 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.02 Other | | 0.3954 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25068 ave 25068 max 25068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25068 Ave neighs/atom = 216.103 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 : 1508535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508535 -3.2319426 -3.2319426 8.1455418 5.6280016 -4.4944669 23.303091 -3.2319426 0 1508600 -3.232151 -3.232151 0.7293312 0.13690939 0.7678257 1.2832585 -3.232151 0 1508700 -3.2321669 -3.2321669 -0.46927552 -0.4741837 -0.35210228 -0.58154056 -3.2321669 0 1508800 -3.2321696 -3.2321696 -0.32964588 -0.33063441 -0.45846159 -0.19984165 -3.2321696 0 1508900 -3.2321706 -3.2321706 0.041485016 0.012372387 0.055257809 0.056824853 -3.2321706 0 1509000 -3.2321707 -3.2321707 -0.011836712 -0.011699133 -0.022327358 -0.0014836458 -3.2321707 0 1509100 -3.2321707 -3.2321707 -2.8029154e-06 6.5669722e-05 -0.00012458999 5.0511519e-05 -3.2321707 0 1509200 -3.2321707 -3.2321707 4.2378302e-05 4.454637e-05 8.3559737e-06 7.4232562e-05 -3.2321707 0 1509245 -3.2321707 -3.2321707 -1.5153021e-07 3.1565703e-06 3.7318168e-06 -7.3429777e-06 -3.2321707 0 Loop time of 8.00055 on 1 procs for 710 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 = -3.23194263063 -3.23217066665 -3.23217066665 Force two-norm initial, final = 0.0363473 2.75447e-08 Force max component initial, final = 0.0335374 1.05665e-08 Final line search alpha, max atom move = 0.5 5.28327e-09 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2512 | 7.2512 | 7.2512 | 0.0 | 90.63 Neigh | 0.0038867 | 0.0038867 | 0.0038867 | 0.0 | 0.05 Comm | 0.18371 | 0.18371 | 0.18371 | 0.0 | 2.30 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0017684 | 0.0017684 | 0.0017684 | 0.0 | 0.02 Other | | 0.5597 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 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 : 1509245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509245 -3.228755 -3.228755 10.243678 4.0289355 -3.0850214 29.787119 -3.228755 0 1509300 -3.2291025 -3.2291025 -0.7953157 -0.58816684 -0.81696323 -0.98081701 -3.2291025 0 1509400 -3.2291112 -3.2291112 -0.12333346 -0.25727144 0.066765016 -0.17949395 -3.2291112 0 1509500 -3.2291116 -3.2291116 -0.041877115 -0.019966183 0.021431309 -0.12709647 -3.2291116 0 1509600 -3.2291118 -3.2291118 0.0085946415 0.0081792487 0.0087114897 0.0088931861 -3.2291118 0 1509700 -3.2291118 -3.2291118 -0.0082658129 -0.0054393714 -0.0057204509 -0.013637616 -3.2291118 0 1509779 -3.2291118 -3.2291118 0.00013628482 0.00034853937 -0.0003768796 0.00043719469 -3.2291118 0 Loop time of 6.05688 on 1 procs for 534 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 = -3.22875499597 -3.22911178779 -3.22911178779 Force two-norm initial, final = 0.0450995 9.8526e-07 Force max component initial, final = 0.0428862 6.29374e-07 Final line search alpha, max atom move = 1 6.29374e-07 Iterations, force evaluations = 534 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5644 | 5.5644 | 5.5644 | 0.0 | 91.87 Neigh | 0.022502 | 0.022502 | 0.022502 | 0.0 | 0.37 Comm | 0.12578 | 0.12578 | 0.12578 | 0.0 | 2.08 Output | 0.016435 | 0.016435 | 0.016435 | 0.0 | 0.27 Modify | 0.0013475 | 0.0013475 | 0.0013475 | 0.0 | 0.02 Other | | 0.3264 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509779 -3.2254436 -3.2254436 11.216818 2.3859534 -1.8910586 33.15556 -3.2254436 0 1509800 -3.2258321 -3.2258321 -0.35482574 0.55786885 -0.88635211 -0.73599396 -3.2258321 0 1509900 -3.2258689 -3.2258689 -0.82020541 0.1524286 -1.1636114 -1.4494334 -3.2258689 0 1510000 -3.2258723 -3.2258723 0.16677564 -0.043099745 0.30430792 0.23911873 -3.2258723 0 1510100 -3.2258728 -3.2258728 -0.061846383 0.0044897753 -0.1283949 -0.061634022 -3.2258728 0 1510200 -3.2258729 -3.2258729 0.00060968059 0.0033710949 0.0016962595 -0.0032383126 -3.2258729 0 1510300 -3.2258729 -3.2258729 0.0031137172 -0.0013002145 0.0098253943 0.00081597166 -3.2258729 0 1510400 -3.2258729 -3.2258729 0.002316504 -0.0013151186 0.0056701463 0.0025944843 -3.2258729 0 1510500 -3.2258729 -3.2258729 -0.0013047203 6.8008396e-05 -0.0013610488 -0.0026211206 -3.2258729 0 1510600 -3.2258729 -3.2258729 -0.00056738745 -0.00072200281 -0.00040298289 -0.00057717665 -3.2258729 0 1510700 -3.2258729 -3.2258729 -1.873536e-05 -1.1873956e-05 -3.2424358e-05 -1.1907765e-05 -3.2258729 0 1510800 -3.2258729 -3.2258729 -1.9466643e-06 -4.356235e-06 -4.208147e-07 -1.0629433e-06 -3.2258729 0 1510877 -3.2258729 -3.2258729 -8.6797227e-08 1.553488e-07 -1.3532365e-06 9.3749602e-07 -3.2258729 0 Loop time of 12.2917 on 1 procs for 1098 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22544355811 -3.22587294271 -3.22587294271 Force two-norm initial, final = 0.0496972 2.45981e-09 Force max component initial, final = 0.0477611 1.95051e-09 Final line search alpha, max atom move = 1 1.95051e-09 Iterations, force evaluations = 1098 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.002 | 11.002 | 11.002 | 0.0 | 89.51 Neigh | 0.07238 | 0.07238 | 0.07238 | 0.0 | 0.59 Comm | 0.29218 | 0.29218 | 0.29218 | 0.0 | 2.38 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0025609 | 0.0025609 | 0.0025609 | 0.0 | 0.02 Other | | 0.9217 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 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 : 1510877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510877 -3.2222944 -3.2222944 11.217869 1.0213903 -1.0185348 33.650751 -3.2222944 0 1510900 -3.2226968 -3.2226968 -0.33578959 1.7346897 -2.5068438 -0.23521465 -3.2226968 0 1511000 -3.2227293 -3.2227293 0.016707375 0.21238912 -0.16392594 0.0016589442 -3.2227293 0 1511100 -3.2227298 -3.2227298 -0.14308143 -0.26360443 0.055082031 -0.22072189 -3.2227298 0 1511200 -3.2227299 -3.2227299 0.0039862172 0.0078066696 0.00021386314 0.0039381188 -3.2227299 0 1511300 -3.2227299 -3.2227299 -0.01268384 -0.025942724 -0.0010444026 -0.011064393 -3.2227299 0 1511400 -3.2227299 -3.2227299 0.0020437522 0.0031777248 0.00051752446 0.0024360074 -3.2227299 0 1511500 -3.2227299 -3.2227299 -7.1557964e-05 0.0041740136 -0.00318745 -0.0012012375 -3.2227299 0 1511583 -3.2227299 -3.2227299 2.1586855e-07 -3.516738e-07 2.2850361e-06 -1.2857567e-06 -3.2227299 0 Loop time of 7.8596 on 1 procs for 706 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 = -3.22229444553 -3.22272989147 -3.22272989147 Force two-norm initial, final = 0.0502528 1.97304e-07 Force max component initial, final = 0.048504 4.3062e-08 Final line search alpha, max atom move = 0.5 2.1531e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0769 | 7.0769 | 7.0769 | 0.0 | 90.04 Neigh | 0.05793 | 0.05793 | 0.05793 | 0.0 | 0.74 Comm | 0.2033 | 0.2033 | 0.2033 | 0.0 | 2.59 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.017873 | 0.017873 | 0.017873 | 0.0 | 0.23 Other | | 0.5033 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 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 : 1511583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511583 -3.2194579 -3.2194579 10.549232 0.042945834 -0.44242603 32.047177 -3.2194579 0 1511600 -3.2197982 -3.2197982 0.70992178 7.340336 -7.4166354 2.2060647 -3.2197982 0 1511700 -3.2198494 -3.2198494 0.39976624 0.31174425 0.63112335 0.25643112 -3.2198494 0 1511800 -3.2198505 -3.2198505 -0.28295796 -0.23544509 -0.44960036 -0.16382843 -3.2198505 0 1511900 -3.2198511 -3.2198511 0.075518658 -0.056363232 0.167535 0.1153842 -3.2198511 0 1512000 -3.2198513 -3.2198513 -0.029264951 -0.011542459 -0.027492207 -0.048760188 -3.2198513 0 1512100 -3.2198513 -3.2198513 0.00094108832 0.0028498122 0.0017725482 -0.0017990954 -3.2198513 0 1512200 -3.2198513 -3.2198513 0.0003097229 9.3593374e-05 0.00047059754 0.00036497779 -3.2198513 0 1512294 -3.2198513 -3.2198513 1.0820297e-06 1.4930029e-05 -1.6405135e-05 4.721195e-06 -3.2198513 0 Loop time of 7.9824 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 = -3.21945793351 -3.21985134594 -3.21985134594 Force two-norm initial, final = 0.0477942 6.95484e-08 Force max component initial, final = 0.0462225 2.36752e-08 Final line search alpha, max atom move = 0.5 1.18376e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2253 | 7.2253 | 7.2253 | 0.0 | 90.52 Neigh | 0.0030909 | 0.0030909 | 0.0030909 | 0.0 | 0.04 Comm | 0.20526 | 0.20526 | 0.20526 | 0.0 | 2.57 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0016484 | 0.0016484 | 0.0016484 | 0.0 | 0.02 Other | | 0.5468 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512294 -3.2169899 -3.2169899 9.4956522 -0.56871871 -0.11197305 29.167648 -3.2169899 0 1512300 -3.2172059 -3.2172059 -0.49311177 0.37453794 0.74382364 -2.5976969 -3.2172059 0 1512400 -3.2173166 -3.2173166 -0.090279725 -0.29284867 -0.028845965 0.050855457 -3.2173166 0 1512500 -3.2173175 -3.2173175 0.06862733 0.060290132 0.20204757 -0.056455709 -3.2173175 0 1512600 -3.2173176 -3.2173176 -0.071719639 0.012821211 -0.13716561 -0.090814516 -3.2173176 0 1512700 -3.2173176 -3.2173176 0.0047996916 0.0022951734 0.0011093442 0.010994557 -3.2173176 0 1512800 -3.2173176 -3.2173176 -0.0069042745 -0.005886259 -0.0066971771 -0.0081293874 -3.2173176 0 1512900 -3.2173176 -3.2173176 0.0034094592 0.0047508185 0.0045295038 0.00094805528 -3.2173176 0 1513000 -3.2173176 -3.2173176 0.00047692972 0.00010769858 0.00057678983 0.00074630076 -3.2173176 0 1513008 -3.2173176 -3.2173176 -2.692218e-05 -1.7331527e-05 -1.1992183e-05 -5.1442831e-05 -3.2173176 0 Loop time of 7.91987 on 1 procs for 714 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 = -3.21698990041 -3.21731762986 -3.21731762986 Force two-norm initial, final = 0.0434835 1.92955e-07 Force max component initial, final = 0.0420965 7.42446e-08 Final line search alpha, max atom move = 0.5 3.71223e-08 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2257 | 7.2257 | 7.2257 | 0.0 | 91.23 Neigh | 0.019365 | 0.019365 | 0.019365 | 0.0 | 0.24 Comm | 0.10084 | 0.10084 | 0.10084 | 0.0 | 1.27 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.017908 | 0.017908 | 0.017908 | 0.0 | 0.23 Other | | 0.5558 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513008 -3.2148952 -3.2148952 8.2972338 -0.87578669 0.080250471 25.687238 -3.2148952 0 1513100 -3.2151513 -3.2151513 0.012210037 -0.043760473 0.045716944 0.03467364 -3.2151513 0 1513200 -3.2151515 -3.2151515 0.04288094 0.021103864 -0.015396676 0.12293563 -3.2151515 0 1513300 -3.2151515 -3.2151515 0.0018705443 0.0040264775 -0.0017180304 0.0033031859 -3.2151515 0 1513363 -3.2151515 -3.2151515 -1.0514285e-07 3.7466716e-07 -8.3463347e-07 1.4453774e-07 -3.2151515 0 Loop time of 3.97634 on 1 procs for 355 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 = -3.21489519709 -3.21515153617 -3.21515153617 Force two-norm initial, final = 0.0382921 1.01829e-07 Force max component initial, final = 0.0370963 1.8996e-08 Final line search alpha, max atom move = 0.5 9.49801e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6064 | 3.6064 | 3.6064 | 0.0 | 90.70 Neigh | 0.019733 | 0.019733 | 0.019733 | 0.0 | 0.50 Comm | 0.13245 | 0.13245 | 0.13245 | 0.0 | 3.33 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.02 Other | | 0.2167 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513363 -3.2131541 -3.2131541 7.0306655 -0.99673096 0.15836142 21.930366 -3.2131541 0 1513400 -3.2133351 -3.2133351 1.767566 1.5628384 1.775781 1.9640787 -3.2133351 0 1513500 -3.2133433 -3.2133433 0.15742915 0.32168251 0.33503932 -0.18443436 -3.2133433 0 1513600 -3.2133437 -3.2133437 0.030817238 0.063414482 0.066293835 -0.037256603 -3.2133437 0 1513700 -3.2133438 -3.2133438 0.03230862 0.084746579 0.090073202 -0.077893921 -3.2133438 0 1513800 -3.2133438 -3.2133438 -0.01407533 -0.021622326 -0.022766214 0.0021625503 -3.2133438 0 1513900 -3.2133438 -3.2133438 -0.0013893146 -0.0014892895 0.00057202105 -0.0032506754 -3.2133438 0 1513933 -3.2133438 -3.2133438 9.7088048e-05 0.00014543269 -0.00011978895 0.0002656204 -3.2133438 0 Loop time of 6.39937 on 1 procs for 570 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21315405393 -3.21334383186 -3.21334383186 Force two-norm initial, final = 0.0326978 4.79985e-07 Force max component initial, final = 0.0316887 3.83819e-07 Final line search alpha, max atom move = 1 3.83819e-07 Iterations, force evaluations = 570 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9541 | 5.9541 | 5.9541 | 0.0 | 93.04 Neigh | 0.02577 | 0.02577 | 0.02577 | 0.0 | 0.40 Comm | 0.094126 | 0.094126 | 0.094126 | 0.0 | 1.47 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.017637 | 0.017637 | 0.017637 | 0.0 | 0.28 Other | | 0.3075 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 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 : 1513933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513933 -3.2117381 -3.2117381 5.8037819 -0.97103989 0.18269148 18.199694 -3.2117381 0 1514000 -3.2118696 -3.2118696 -0.20907209 -0.19408182 -0.1564075 -0.27672695 -3.2118696 0 1514100 -3.2118711 -3.2118711 -0.017212568 -0.015756814 -0.015875448 -0.020005442 -3.2118711 0 1514200 -3.2118711 -3.2118711 0.00060039412 -0.0016512908 -0.00044435531 0.0038968285 -3.2118711 0 1514290 -3.2118711 -3.2118711 -2.498979e-05 9.1170299e-05 0.00018537091 -0.00035151058 -3.2118711 0 Loop time of 3.98308 on 1 procs for 357 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 = -3.21173807353 -3.21187108209 -3.21187108209 Force two-norm initial, final = 0.0271402 6.72748e-07 Force max component initial, final = 0.0263112 5.08187e-07 Final line search alpha, max atom move = 0.5 2.54093e-07 Iterations, force evaluations = 357 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5875 | 3.5875 | 3.5875 | 0.0 | 90.07 Neigh | 0.0046792 | 0.0046792 | 0.0046792 | 0.0 | 0.12 Comm | 0.13646 | 0.13646 | 0.13646 | 0.0 | 3.43 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.02 Other | | 0.2535 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514290 -3.2106189 -3.2106189 4.6327411 -0.8628575 0.16888674 14.592194 -3.2106189 0 1514300 -3.2106868 -3.2106868 0.1378052 0.031496018 0.21834187 0.16357771 -3.2106868 0 1514400 -3.2107056 -3.2107056 -0.070068567 -0.16838895 0.30088101 -0.34269776 -3.2107056 0 1514500 -3.210706 -3.210706 0.025549859 0.049562271 0.0087584137 0.018328891 -3.210706 0 1514600 -3.210706 -3.210706 -0.017636381 -0.017253069 -0.036717597 0.0010615211 -3.210706 0 1514700 -3.210706 -3.210706 -0.0071531435 -0.00052893023 0.0012190312 -0.022149532 -3.210706 0 1514800 -3.210706 -3.210706 -0.005638625 -0.0029431349 -0.014544563 0.00057182348 -3.210706 0 1514900 -3.210706 -3.210706 -0.00054166588 -0.0013833266 -0.00011390245 -0.00012776863 -3.210706 0 1514996 -3.210706 -3.210706 -2.2234406e-08 -5.8449346e-07 3.7819911e-08 4.7997033e-07 -3.210706 0 Loop time of 7.95886 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 = -3.21061891093 -3.21070601436 -3.21070601436 Force two-norm initial, final = 0.0217641 6.23291e-08 Force max component initial, final = 0.021105 1.43608e-08 Final line search alpha, max atom move = 0.5 7.18039e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1681 | 7.1681 | 7.1681 | 0.0 | 90.07 Neigh | 0.0047839 | 0.0047839 | 0.0047839 | 0.0 | 0.06 Comm | 0.20722 | 0.20722 | 0.20722 | 0.0 | 2.60 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0016937 | 0.0016937 | 0.0016937 | 0.0 | 0.02 Other | | 0.5767 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514996 -3.2097711 -3.2097711 3.54072 -0.69244566 0.14768532 11.16692 -3.2097711 0 1515000 -3.2097836 -3.2097836 -7.5757082 -12.824607 -13.886078 3.9835602 -3.2097836 0 1515100 -3.2098228 -3.2098228 -0.26959003 -0.53797383 -0.22561229 -0.045183974 -3.2098228 0 1515200 -3.209823 -3.209823 -0.015662283 -0.043051312 0.025213263 -0.029148801 -3.209823 0 1515300 -3.209823 -3.209823 0.00055606417 0.011381218 -0.0048654161 -0.0048476091 -3.209823 0 1515400 -3.209823 -3.209823 -0.0011274514 -0.00063750608 -0.0020235452 -0.00072130303 -3.209823 0 1515500 -3.209823 -3.209823 -0.00058628618 -0.00029682447 -0.00031152023 -0.0011505138 -3.209823 0 1515567 -3.209823 -3.209823 -0.00050488618 -0.00038068354 -0.00035256237 -0.00078141264 -3.209823 0 Loop time of 6.49515 on 1 procs for 571 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 = -3.20977105845 -3.20982300976 -3.20982300976 Force two-norm initial, final = 0.0166561 1.40487e-06 Force max component initial, final = 0.0161567 1.13059e-06 Final line search alpha, max atom move = 1 1.13059e-06 Iterations, force evaluations = 571 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8209 | 5.8209 | 5.8209 | 0.0 | 89.62 Neigh | 0.0031123 | 0.0031123 | 0.0031123 | 0.0 | 0.05 Comm | 0.23294 | 0.23294 | 0.23294 | 0.0 | 3.59 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.00 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.02 Other | | 0.4366 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24835 ave 24835 max 24835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24835 Ave neighs/atom = 214.095 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515567 -3.2091737 -3.2091737 2.494948 -0.51370759 0.11027569 7.8882759 -3.2091737 0 1515600 -3.2091982 -3.2091982 -0.0015421296 0.088182942 0.096940488 -0.18974982 -3.2091982 0 1515700 -3.2092002 -3.2092002 -0.01242842 -0.026716152 -0.013631466 0.0030623579 -3.2092002 0 1515800 -3.2092002 -3.2092002 0.034658617 0.03090877 0.044990061 0.028077019 -3.2092002 0 1515900 -3.2092002 -3.2092002 -0.0060704072 -0.0045152307 -0.0038292549 -0.0098667359 -3.2092002 0 1516000 -3.2092002 -3.2092002 -0.00030156553 -0.00062129769 -7.2276071e-05 -0.00021112284 -3.2092002 0 1516100 -3.2092002 -3.2092002 -7.171237e-06 -2.6249625e-06 -4.2882453e-05 2.3993704e-05 -3.2092002 0 1516200 -3.2092002 -3.2092002 2.3768544e-06 2.520286e-06 -2.9266046e-07 4.9029376e-06 -3.2092002 0 1516299 -3.2092002 -3.2092002 -8.5348546e-08 -4.7058581e-08 -1.0771329e-07 -1.0127377e-07 -3.2092002 0 Loop time of 8.11078 on 1 procs for 732 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 = -3.20917366032 -3.20920018879 -3.20920018879 Force two-norm initial, final = 0.0117683 2.26019e-10 Force max component initial, final = 0.0114162 1.55916e-10 Final line search alpha, max atom move = 1 1.55916e-10 Iterations, force evaluations = 732 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3014 | 7.3014 | 7.3014 | 0.0 | 90.02 Neigh | 0.00314 | 0.00314 | 0.00314 | 0.0 | 0.04 Comm | 0.22154 | 0.22154 | 0.22154 | 0.0 | 2.73 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0016277 | 0.0016277 | 0.0016277 | 0.0 | 0.02 Other | | 0.5828 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516299 -3.2088114 -3.2088114 1.5050395 -0.31976922 0.064705121 4.7701827 -3.2088114 0 1516300 -3.2088118 -3.2088118 -0.91398388 -1.1585246 -1.0383799 -0.54504714 -3.2088118 0 1516400 -3.2088213 -3.2088213 0.002512337 0.0071702426 -0.002507556 0.0028743244 -3.2088213 0 1516500 -3.2088213 -3.2088213 -0.0014110154 -0.001191912 -0.0001207623 -0.002920372 -3.2088213 0 1516600 -3.2088213 -3.2088213 0.00032601028 0.00014118811 0.00033340207 0.00050344065 -3.2088213 0 1516659 -3.2088213 -3.2088213 -1.3768001e-07 -6.7321999e-06 -5.2726378e-06 1.1591798e-05 -3.2088213 0 Loop time of 4.0185 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 = -3.20881140088 -3.20882131918 -3.20882131918 Force two-norm initial, final = 0.0071183 2.66012e-08 Force max component initial, final = 0.006905 1.67797e-08 Final line search alpha, max atom move = 0.5 8.38983e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5409 | 3.5409 | 3.5409 | 0.0 | 88.11 Neigh | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.04 Comm | 0.088957 | 0.088957 | 0.088957 | 0.0 | 2.21 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.02 Other | | 0.3862 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 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 : 1516659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516659 -3.2086748 -3.2086748 0.57556372 -0.11898012 0.02278324 1.822888 -3.2086748 0 1516700 -3.2086762 -3.2086762 0.064155414 0.16717316 0.11185554 -0.086562458 -3.2086762 0 1516800 -3.2086763 -3.2086763 0.00038958308 0.00059268456 0.0018189318 -0.0012428671 -3.2086763 0 1516900 -3.2086763 -3.2086763 -0.00012161373 0.00042864024 0.00014824687 -0.00094172831 -3.2086763 0 1517000 -3.2086763 -3.2086763 -9.8409167e-06 -6.2885168e-06 -4.3151153e-06 -1.8919118e-05 -3.2086763 0 1517014 -3.2086763 -3.2086763 -7.1608843e-08 -9.8031027e-08 -1.8048906e-08 -9.8746598e-08 -3.2086763 0 Loop time of 3.93772 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 = -3.20867482558 -3.2086762912 -3.2086762912 Force two-norm initial, final = 0.00271912 1.18645e-08 Force max component initial, final = 0.00263902 2.44305e-09 Final line search alpha, max atom move = 0.5 1.22153e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5159 | 3.5159 | 3.5159 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082906 | 0.082906 | 0.082906 | 0.0 | 2.11 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.02 Other | | 0.3379 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517014 -3.2087606 -3.2087606 -0.33273699 0.074161312 -0.019480648 -1.0528916 -3.2087606 0 1517100 -3.2087611 -3.2087611 -0.060343163 0.0033836035 -0.095280491 -0.089132601 -3.2087611 0 1517200 -3.2087611 -3.2087611 -0.019886768 -0.025456549 -0.016759242 -0.017444513 -3.2087611 0 1517300 -3.2087611 -3.2087611 -0.0018531848 -0.0033243099 -0.0012294645 -0.0010057799 -3.2087611 0 1517400 -3.2087611 -3.2087611 0.00010438889 -0.00044302478 -0.00028383091 0.0010400224 -3.2087611 0 1517500 -3.2087611 -3.2087611 -0.00063571652 -0.0010756193 -0.00090427843 7.2748165e-05 -3.2087611 0 1517600 -3.2087611 -3.2087611 -6.7529247e-05 7.9017954e-05 -7.7246289e-05 -0.0002043594 -3.2087611 0 1517691 -3.2087611 -3.2087611 2.1083753e-06 4.16218e-06 -6.6832697e-06 8.8462156e-06 -3.2087611 0 Loop time of 7.50469 on 1 procs for 677 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.20876061143 -3.20876110913 -3.20876110913 Force two-norm initial, final = 0.00157119 2.05439e-08 Force max component initial, final = 0.00152436 1.28074e-08 Final line search alpha, max atom move = 1 1.28074e-08 Iterations, force evaluations = 677 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8871 | 6.8871 | 6.8871 | 0.0 | 91.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11958 | 0.11958 | 0.11958 | 0.0 | 1.59 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0015485 | 0.0015485 | 0.0015485 | 0.0 | 0.02 Other | | 0.4962 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24819 ave 24819 max 24819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24819 Ave neighs/atom = 213.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517691 -3.2090712 -3.2090712 -1.2145691 0.25629773 -0.060195888 -3.8398092 -3.2090712 0 1517700 -3.2090764 -3.2090764 0.13188413 0.082131658 0.23063065 0.08289008 -3.2090764 0 1517800 -3.2090779 -3.2090779 0.097901239 0.10608293 -0.062568362 0.25018915 -3.2090779 0 1517900 -3.209078 -3.209078 0.012087734 -0.0012787534 0.043460431 -0.0059184741 -3.209078 0 1518000 -3.209078 -3.209078 0.0081501242 0.015492273 0.0034126109 0.005545489 -3.209078 0 1518100 -3.209078 -3.209078 0.0037484512 -0.00055745272 0.003123666 0.0086791403 -3.209078 0 1518200 -3.209078 -3.209078 4.8123614e-06 -5.5810786e-05 -3.2809102e-05 0.00010305697 -3.209078 0 1518300 -3.209078 -3.209078 -5.6471768e-07 -5.9441099e-07 -8.2304204e-07 -2.767e-07 -3.209078 0 1518397 -3.209078 -3.209078 1.1407858e-10 -1.4566203e-09 2.0730342e-09 -2.7417822e-10 -3.209078 0 Loop time of 7.76322 on 1 procs for 706 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 = -3.20907123464 -3.20907803198 -3.20907803198 Force two-norm initial, final = 0.00573021 5.53836e-11 Force max component initial, final = 0.00555906 1.06738e-11 Final line search alpha, max atom move = 0.5 5.33691e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.024 | 7.024 | 7.024 | 0.0 | 90.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23558 | 0.23558 | 0.23558 | 0.0 | 3.03 Output | 0.016501 | 0.016501 | 0.016501 | 0.0 | 0.21 Modify | 0.0028155 | 0.0028155 | 0.0028155 | 0.0 | 0.04 Other | | 0.4844 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518397 -3.2096152 -3.2096152 -2.1150578 0.40157847 -0.10200106 -6.6447507 -3.2096152 0 1518400 -3.2096176 -3.2096176 2.3255976 -1.4220923 0.34203754 8.0568475 -3.2096176 0 1518500 -3.2096357 -3.2096357 0.010132109 -0.0011912166 -0.0046158267 0.036203369 -3.2096357 0 1518600 -3.2096358 -3.2096358 0.0016083657 0.0028282778 0.0030947318 -0.0010979124 -3.2096358 0 1518700 -3.2096358 -3.2096358 -0.00052382929 0.0019372545 0.00079245407 -0.0043011964 -3.2096358 0 1518762 -3.2096358 -3.2096358 8.2266583e-08 1.7513245e-05 -1.8061602e-05 7.951564e-07 -3.2096358 0 Loop time of 4.06238 on 1 procs for 365 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 = -3.20961524055 -3.20963575524 -3.20963575524 Force two-norm initial, final = 0.00990954 8.3608e-08 Force max component initial, final = 0.00961889 2.61415e-08 Final line search alpha, max atom move = 0.5 1.30708e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7068 | 3.7068 | 3.7068 | 0.0 | 91.25 Neigh | 0.021911 | 0.021911 | 0.021911 | 0.0 | 0.54 Comm | 0.067147 | 0.067147 | 0.067147 | 0.0 | 1.65 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.02 Other | | 0.2656 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518762 -3.210407 -3.210407 -2.9995546 0.56041959 -0.1384143 -9.4206691 -3.210407 0 1518800 -3.2104464 -3.2104464 -0.2005005 -0.14097288 -0.34040707 -0.12012156 -3.2104464 0 1518900 -3.2104487 -3.2104487 -0.040356048 0.19209317 -0.21711961 -0.09604171 -3.2104487 0 1519000 -3.2104488 -3.2104488 0.074276216 0.01988117 0.14649108 0.056456395 -3.2104488 0 1519100 -3.2104489 -3.2104489 -0.0013868187 -0.016058791 -0.0061505976 0.018048933 -3.2104489 0 1519200 -3.2104489 -3.2104489 0.0084160533 0.015636475 0.0069200662 0.0026916188 -3.2104489 0 1519300 -3.2104489 -3.2104489 7.7416374e-06 9.0571547e-06 1.065817e-05 3.509587e-06 -3.2104489 0 1519396 -3.2104489 -3.2104489 1.0860183e-06 -1.059993e-06 1.130168e-06 3.1878798e-06 -3.2104489 0 Loop time of 7.1673 on 1 procs for 634 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2104070352 -3.21044888203 -3.21044888203 Force two-norm initial, final = 0.0140488 5.23809e-09 Force max component initial, final = 0.0136348 4.61383e-09 Final line search alpha, max atom move = 1 4.61383e-09 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4467 | 6.4467 | 6.4467 | 0.0 | 89.95 Neigh | 0.01788 | 0.01788 | 0.01788 | 0.0 | 0.25 Comm | 0.21688 | 0.21688 | 0.21688 | 0.0 | 3.03 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.018723 | 0.018723 | 0.018723 | 0.0 | 0.26 Other | | 0.4668 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519396 -3.2114663 -3.2114663 -3.9024949 0.65396751 -0.16875624 -12.192696 -3.2114663 0 1519400 -3.2115083 -3.2115083 -8.1805137 -12.136247 -5.3511892 -7.0541045 -3.2115083 0 1519500 -3.2115372 -3.2115372 0.33068372 0.34076952 0.066931092 0.58435055 -3.2115372 0 1519600 -3.2115376 -3.2115376 -0.038777671 0.071198217 -0.074986113 -0.11254512 -3.2115376 0 1519700 -3.2115376 -3.2115376 0.02274317 0.0033168176 0.0098057705 0.055106923 -3.2115376 0 1519800 -3.2115376 -3.2115376 0.0061004734 0.009876032 -0.0055929279 0.014018316 -3.2115376 0 1519900 -3.2115376 -3.2115376 0.00051800889 0.00029548841 0.0024649156 -0.0012063773 -3.2115376 0 1520000 -3.2115376 -3.2115376 0.00065380229 0.0011865735 -0.00044172161 0.001216555 -3.2115376 0 1520100 -3.2115376 -3.2115376 4.9028351e-05 -0.00022083455 0.00085289079 -0.00048497119 -3.2115376 0 1520200 -3.2115376 -3.2115376 -8.046084e-05 3.2888103e-05 -9.8207134e-05 -0.00017606349 -3.2115376 0 1520300 -3.2115376 -3.2115376 -2.708167e-06 -3.7610111e-06 -3.6362613e-06 -7.2722857e-07 -3.2115376 0 1520400 -3.2115376 -3.2115376 -1.1056682e-07 -1.7283907e-07 -3.9758059e-08 -1.1910333e-07 -3.2115376 0 1520461 -3.2115376 -3.2115376 1.1508935e-10 3.2835633e-09 -5.0913635e-09 2.1530682e-09 -3.2115376 0 Loop time of 11.9237 on 1 procs for 1065 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 = -3.21146630189 -3.21153759549 -3.21153759549 Force two-norm initial, final = 0.0181794 8.4774e-11 Force max component initial, final = 0.0176422 1.67717e-11 Final line search alpha, max atom move = 0.5 8.38587e-12 Iterations, force evaluations = 1065 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.842 | 10.842 | 10.842 | 0.0 | 90.93 Neigh | 0.019371 | 0.019371 | 0.019371 | 0.0 | 0.16 Comm | 0.23585 | 0.23585 | 0.23585 | 0.0 | 1.98 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.018872 | 0.018872 | 0.018872 | 0.0 | 0.16 Other | | 0.8075 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520461 -3.2128173 -3.2128173 -4.8157052 0.73083574 -0.19095037 -14.987001 -3.2128173 0 1520500 -3.2129207 -3.2129207 -0.64183847 -0.33522841 -0.89681784 -0.69346916 -3.2129207 0 1520600 -3.212926 -3.212926 -0.16800852 -0.13764126 -0.30541976 -0.060964551 -3.212926 0 1520700 -3.2129266 -3.2129266 -0.036975902 -0.028332092 0.020078941 -0.10267455 -3.2129266 0 1520800 -3.2129267 -3.2129267 -0.025776103 -0.061707064 0.030697013 -0.046318258 -3.2129267 0 1520900 -3.2129267 -3.2129267 0.00033586215 -0.00088630665 6.1918639e-05 0.0018319745 -3.2129267 0 1521000 -3.2129267 -3.2129267 1.1575993e-06 -3.1892506e-07 -6.1779733e-07 4.4095203e-06 -3.2129267 0 1521100 -3.2129267 -3.2129267 8.0288063e-08 7.4836562e-08 7.4201046e-08 9.182658e-08 -3.2129267 0 1521168 -3.2129267 -3.2129267 5.3949629e-10 -4.20589e-10 1.3087381e-09 7.3033977e-10 -3.2129267 0 Loop time of 7.83382 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 = -3.21281732859 -3.21292666107 -3.21292666107 Force two-norm initial, final = 0.022343 2.40193e-12 Force max component initial, final = 0.0216781 1.89235e-12 Final line search alpha, max atom move = 0.5 9.46174e-13 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.078 | 7.078 | 7.078 | 0.0 | 90.35 Neigh | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.02 Comm | 0.26434 | 0.26434 | 0.26434 | 0.0 | 3.37 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0016308 | 0.0016308 | 0.0016308 | 0.0 | 0.02 Other | | 0.488 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521168 -3.2144872 -3.2144872 -5.7484256 0.73200605 -0.18738502 -17.789898 -3.2144872 0 1521200 -3.2146311 -3.2146311 -0.62415413 0.57399327 -1.8471253 -0.59933039 -3.2146311 0 1521300 -3.2146394 -3.2146394 -0.70198814 -0.93381864 -0.5093048 -0.66284098 -3.2146394 0 1521400 -3.2146417 -3.2146417 -0.12894879 -0.27779864 -0.28977931 0.18073156 -3.2146417 0 1521500 -3.2146427 -3.2146427 0.18390307 0.26939991 0.015443549 0.26686576 -3.2146427 0 1521600 -3.2146433 -3.2146433 0.012971319 0.0078573872 0.03133165 -0.00027508128 -3.2146433 0 1521700 -3.2146433 -3.2146433 0.00019127354 -0.0033890069 0.0044153694 -0.00045254185 -3.2146433 0 1521800 -3.2146433 -3.2146433 4.4343549e-06 -9.8304317e-06 1.3869178e-05 9.2643181e-06 -3.2146433 0 1521878 -3.2146433 -3.2146433 1.1231501e-09 -1.5743916e-07 9.4984802e-08 6.5823812e-08 -3.2146433 0 Loop time of 7.96088 on 1 procs for 710 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 = -3.21448716682 -3.2146432847 -3.2146432847 Force two-norm initial, final = 0.0265161 3.74875e-10 Force max component initial, final = 0.0257218 2.27517e-10 Final line search alpha, max atom move = 0.5 1.13759e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1619 | 7.1619 | 7.1619 | 0.0 | 89.96 Neigh | 0.038368 | 0.038368 | 0.038368 | 0.0 | 0.48 Comm | 0.21709 | 0.21709 | 0.21709 | 0.0 | 2.73 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0016489 | 0.0016489 | 0.0016489 | 0.0 | 0.02 Other | | 0.5416 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1521878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521878 -3.2165018 -3.2165018 -6.6866376 0.6418338 -0.14103739 -20.560709 -3.2165018 0 1521900 -3.2166812 -3.2166812 1.0914928 -0.10535473 2.6925391 0.68729412 -3.2166812 0 1522000 -3.2167093 -3.2167093 -0.061335679 -0.078103385 -0.5463942 0.44049055 -3.2167093 0 1522100 -3.216712 -3.216712 0.052139999 0.12100255 -0.10504246 0.14045991 -3.216712 0 1522200 -3.2167124 -3.2167124 0.035238364 -0.11887074 0.044275369 0.18031046 -3.2167124 0 1522300 -3.2167125 -3.2167125 0.0072610239 -0.07656545 0.049153735 0.049194787 -3.2167125 0 1522400 -3.2167125 -3.2167125 0.0014160423 0.00052543519 0.0021669584 0.0015557333 -3.2167125 0 1522500 -3.2167125 -3.2167125 3.946101e-05 -0.00011566823 0.00013623231 9.7818944e-05 -3.2167125 0 1522600 -3.2167125 -3.2167125 3.8619383e-06 1.7395253e-06 7.4124296e-06 2.4338601e-06 -3.2167125 0 1522700 -3.2167125 -3.2167125 7.8674686e-08 -2.8048016e-06 3.984255e-06 -9.434293e-07 -3.2167125 0 1522800 -3.2167125 -3.2167125 -1.7650764e-09 -3.7196676e-09 4.4617822e-10 -2.0217397e-09 -3.2167125 0 1522893 -3.2167125 -3.2167125 9.7372689e-12 3.9117285e-11 -5.416999e-13 -9.3637783e-12 -3.2167125 0 Loop time of 11.3745 on 1 procs for 1015 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 = -3.216501831 -3.21671246429 -3.21671246429 Force two-norm initial, final = 0.0306388 9.0927e-14 Force max component initial, final = 0.0297137 5.64968e-14 Final line search alpha, max atom move = 1 5.64968e-14 Iterations, force evaluations = 1015 2027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.183 | 10.183 | 10.183 | 0.0 | 89.52 Neigh | 0.020963 | 0.020963 | 0.020963 | 0.0 | 0.18 Comm | 0.18194 | 0.18194 | 0.18194 | 0.0 | 1.60 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.0024376 | 0.0024376 | 0.0024376 | 0.0 | 0.02 Other | | 0.9861 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1522893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522893 -3.2188783 -3.2188783 -7.5837363 0.41728842 -0.032875769 -23.135622 -3.2188783 0 1522900 -3.2190564 -3.2190564 2.1484966 1.7674346 -4.0409085 8.7189638 -3.2190564 0 1523000 -3.2191472 -3.2191472 -0.020051596 0.10860722 -0.14871661 -0.020045398 -3.2191472 0 1523100 -3.2191479 -3.2191479 -0.04022698 -0.024801972 -0.017031161 -0.078847807 -3.2191479 0 1523200 -3.219148 -3.219148 0.046534325 -0.01702416 0.058259093 0.098368041 -3.219148 0 1523300 -3.219148 -3.219148 0.00020095187 0.00015451959 0.00032791277 0.00012042326 -3.219148 0 1523400 -3.219148 -3.219148 7.015933e-05 -8.4250013e-05 0.00016187431 0.00013285369 -3.219148 0 1523500 -3.219148 -3.219148 2.1469282e-06 -2.6172987e-06 6.7403277e-06 2.3177556e-06 -3.219148 0 1523599 -3.219148 -3.219148 4.2677803e-10 1.0983305e-10 1.1091546e-09 6.1346411e-11 -3.219148 0 Loop time of 7.91718 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 = -3.21887827733 -3.21914804182 -3.21914804182 Force two-norm initial, final = 0.0344739 6.33019e-11 Force max component initial, final = 0.0334165 1.23245e-11 Final line search alpha, max atom move = 0.5 6.16223e-12 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1368 | 7.1368 | 7.1368 | 0.0 | 90.14 Neigh | 0.036557 | 0.036557 | 0.036557 | 0.0 | 0.46 Comm | 0.17119 | 0.17119 | 0.17119 | 0.0 | 2.16 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.0017436 | 0.0017436 | 0.0017436 | 0.0 | 0.02 Other | | 0.5706 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1523599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523599 -3.2216111 -3.2216111 -8.3799263 0.0071041173 0.18119108 -25.328074 -3.2216111 0 1523600 -3.2216234 -3.2216234 3.8177116 5.6382558 5.5470155 0.26786337 -3.2216234 0 1523700 -3.2219352 -3.2219352 0.046965626 0.39205043 -0.56556685 0.31441329 -3.2219352 0 1523800 -3.2219372 -3.2219372 -0.18794662 -0.048979061 -0.39578995 -0.11907085 -3.2219372 0 1523900 -3.2219375 -3.2219375 -0.14554784 -0.1437009 -0.14113996 -0.15180265 -3.2219375 0 1524000 -3.2219376 -3.2219376 -0.031374595 -0.045337796 0.0023345141 -0.051120503 -3.2219376 0 1524100 -3.2219377 -3.2219377 -0.00026401674 0.0009002394 0.0011513135 -0.0028436031 -3.2219377 0 1524200 -3.2219377 -3.2219377 0.00018750807 -0.00033064494 0.00066929859 0.00022387056 -3.2219377 0 1524300 -3.2219377 -3.2219377 2.545723e-05 7.6275011e-05 -3.9714545e-05 3.9811222e-05 -3.2219377 0 1524306 -3.2219377 -3.2219377 3.8324063e-07 5.1625769e-07 4.8997655e-07 1.4348764e-07 -3.2219377 0 Loop time of 7.87315 on 1 procs for 707 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 = -3.22161108645 -3.22193765282 -3.22193765282 Force two-norm initial, final = 0.0377492 1.95504e-08 Force max component initial, final = 0.0365611 4.04663e-09 Final line search alpha, max atom move = 0.5 2.02332e-09 Iterations, force evaluations = 707 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0427 | 7.0427 | 7.0427 | 0.0 | 89.45 Neigh | 0.041706 | 0.041706 | 0.041706 | 0.0 | 0.53 Comm | 0.15283 | 0.15283 | 0.15283 | 0.0 | 1.94 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0018146 | 0.0018146 | 0.0018146 | 0.0 | 0.02 Other | | 0.6337 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1524306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524306 -3.2246506 -3.2246506 -8.96533 -0.64998876 0.55155873 -26.79756 -3.2246506 0 1524400 -3.2250166 -3.2250166 -0.20176882 -0.45079694 -0.58573596 0.43122644 -3.2250166 0 1524500 -3.2250189 -3.2250189 0.022134555 0.082460925 -0.080401585 0.064344324 -3.2250189 0 1524600 -3.225019 -3.225019 0.046292698 0.025157451 0.022247082 0.091473561 -3.225019 0 1524700 -3.225019 -3.225019 -0.00030428311 -0.00066054627 0.00045123615 -0.00070353921 -3.225019 0 1524800 -3.225019 -3.225019 6.8441107e-05 -0.00042521585 0.00085587661 -0.00022533743 -3.225019 0 1524900 -3.225019 -3.225019 9.932149e-07 1.3988997e-07 2.4396978e-06 4.0005695e-07 -3.225019 0 1525000 -3.225019 -3.225019 1.6717647e-07 1.9078469e-07 2.9590116e-07 1.4843549e-08 -3.225019 0 1525016 -3.225019 -3.225019 -1.5834116e-08 -1.9715723e-08 -1.4338933e-08 -1.3447691e-08 -3.225019 0 Loop time of 8.06353 on 1 procs for 710 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 = -3.22465055678 -3.22501896748 -3.22501896748 Force two-norm initial, final = 0.0399753 9.80227e-11 Force max component initial, final = 0.0386575 2.84195e-11 Final line search alpha, max atom move = 0.5 1.42097e-11 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1155 | 7.1155 | 7.1155 | 0.0 | 88.24 Neigh | 0.10689 | 0.10689 | 0.10689 | 0.0 | 1.33 Comm | 0.18906 | 0.18906 | 0.18906 | 0.0 | 2.34 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.0021076 | 0.0021076 | 0.0021076 | 0.0 | 0.03 Other | | 0.6496 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525016 -3.2278723 -3.2278723 -9.1583804 -1.6054886 1.1754916 -27.045144 -3.2278723 0 1525100 -3.22824 -3.22824 -1.1797039 -0.090350002 -2.1815005 -1.2672611 -3.22824 0 1525200 -3.2282485 -3.2282485 0.12397312 0.078011036 0.18491237 0.10899597 -3.2282485 0 1525300 -3.228249 -3.228249 0.063151919 0.095111595 0.027825402 0.066518759 -3.228249 0 1525400 -3.2282491 -3.2282491 -0.021829914 -0.0028782432 -0.0397516 -0.022859899 -3.2282491 0 1525500 -3.2282491 -3.2282491 -0.0079394224 0.0020040231 -0.018633058 -0.0071892319 -3.2282491 0 1525600 -3.2282491 -3.2282491 -0.00087910837 -0.0017240923 -2.7182612e-05 -0.00088605015 -3.2282491 0 1525700 -3.2282491 -3.2282491 -0.00012572382 -0.00022658305 -2.8450711e-05 -0.00012213768 -3.2282491 0 1525800 -3.2282491 -3.2282491 -6.0571232e-05 -0.00013267685 4.2716602e-05 -9.1753447e-05 -3.2282491 0 1525900 -3.2282491 -3.2282491 -4.0743693e-06 -3.5680079e-06 4.7914552e-06 -1.3446555e-05 -3.2282491 0 1526000 -3.2282491 -3.2282491 -1.7348444e-06 -1.3941419e-06 3.4496919e-06 -7.2600832e-06 -3.2282491 0 1526100 -3.2282491 -3.2282491 2.0219839e-07 -8.1158741e-07 -1.4078476e-06 2.8260302e-06 -3.2282491 0 1526124 -3.2282491 -3.2282491 2.8305132e-07 6.159072e-07 8.0771686e-07 -5.744701e-07 -3.2282491 0 Loop time of 12.4974 on 1 procs for 1108 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 = -3.22787230738 -3.22824909417 -3.22824909417 Force two-norm initial, final = 0.0404496 1.73069e-09 Force max component initial, final = 0.0389893 1.16375e-09 Final line search alpha, max atom move = 1 1.16375e-09 Iterations, force evaluations = 1108 2211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.438 | 11.438 | 11.438 | 0.0 | 91.52 Neigh | 0.07969 | 0.07969 | 0.07969 | 0.0 | 0.64 Comm | 0.29166 | 0.29166 | 0.29166 | 0.0 | 2.33 Output | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.00 Modify | 0.035458 | 0.035458 | 0.035458 | 0.0 | 0.28 Other | | 0.6523 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526124 -3.2310467 -3.2310467 -8.7523314 -2.8663373 2.0980104 -25.488667 -3.2310467 0 1526200 -3.2313749 -3.2313749 -1.1083798 -1.3659282 -1.1255728 -0.83363848 -3.2313749 0 1526300 -3.2313789 -3.2313789 -0.23581634 -0.20854734 -0.12098144 -0.37792024 -3.2313789 0 1526400 -3.2313799 -3.2313799 -0.068619354 -0.075041317 -0.18367864 0.052861891 -3.2313799 0 1526500 -3.2313804 -3.2313804 0.092346145 0.14083461 0.048103088 0.088100738 -3.2313804 0 1526600 -3.2313804 -3.2313804 -0.0027533413 -0.003583373 -0.00242941 -0.002247241 -3.2313804 0 1526700 -3.2313805 -3.2313805 0.0048780262 0.0027730823 0.0083198029 0.0035411933 -3.2313805 0 1526794 -3.2313805 -3.2313805 -2.338081e-05 -9.9738763e-05 0.00015343085 -0.00012383452 -3.2313805 0 Loop time of 7.52743 on 1 procs for 670 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 = -3.23104668536 -3.23138045016 -3.23138045016 Force two-norm initial, final = 0.0383906 3.67959e-07 Force max component initial, final = 0.0367225 2.20925e-07 Final line search alpha, max atom move = 1 2.20925e-07 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8147 | 6.8147 | 6.8147 | 0.0 | 90.53 Neigh | 0.060572 | 0.060572 | 0.060572 | 0.0 | 0.80 Comm | 0.15287 | 0.15287 | 0.15287 | 0.0 | 2.03 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 0.02 Other | | 0.4974 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24960 ave 24960 max 24960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24960 Ave neighs/atom = 215.172 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 : 1526794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526794 -3.2338363 -3.2338363 -7.5040317 -4.3338033 3.357819 -21.536111 -3.2338363 0 1526800 -3.2339967 -3.2339967 -2.2727738 -2.1151448 -1.9019072 -2.8012694 -3.2339967 0 1526900 -3.2340716 -3.2340716 0.17774163 0.17743371 0.13485546 0.22093573 -3.2340716 0 1527000 -3.2340726 -3.2340726 -0.03317422 -0.0053503227 -0.055347732 -0.038824606 -3.2340726 0 1527100 -3.2340726 -3.2340726 -0.0038433197 0.0056349885 0.0042502503 -0.021415198 -3.2340726 0 1527200 -3.2340726 -3.2340726 0.0013700896 -0.00029170043 0.0014741331 0.0029278361 -3.2340726 0 1527255 -3.2340726 -3.2340726 -6.2327899e-05 7.853978e-05 -7.061333e-05 -0.00019491015 -3.2340726 0 Loop time of 5.19098 on 1 procs for 461 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 = -3.23383626888 -3.23407263466 -3.23407263466 Force two-norm initial, final = 0.033126 4.97139e-07 Force max component initial, final = 0.0310108 2.80696e-07 Final line search alpha, max atom move = 0.5 1.40348e-07 Iterations, force evaluations = 461 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7071 | 4.7071 | 4.7071 | 0.0 | 90.68 Neigh | 0.07849 | 0.07849 | 0.07849 | 0.0 | 1.51 Comm | 0.10676 | 0.10676 | 0.10676 | 0.0 | 2.06 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.02 Other | | 0.2973 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24968 ave 24968 max 24968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24968 Ave neighs/atom = 215.241 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527255 -3.2358613 -3.2358613 -5.4102307 -5.7785051 4.8134506 -15.265638 -3.2358613 0 1527300 -3.235975 -3.235975 -0.13606257 -0.16300413 -0.11769885 -0.12748472 -3.235975 0 1527400 -3.235978 -3.235978 0.0088592876 -0.020353739 -0.10412171 0.15105331 -3.235978 0 1527500 -3.2359781 -3.2359781 0.01056836 -0.021681311 -0.050252587 0.10363898 -3.2359781 0 1527600 -3.2359781 -3.2359781 0.005932625 -0.011678837 -0.011909033 0.041385746 -3.2359781 0 1527700 -3.2359781 -3.2359781 -3.9751907e-05 -6.8123855e-05 -0.0020266286 0.0019754967 -3.2359781 0 1527800 -3.2359781 -3.2359781 -0.00020346644 0.00084576474 0.00032423446 -0.0017803985 -3.2359781 0 1527872 -3.2359781 -3.2359781 -1.3231404e-05 -1.1834202e-05 -1.1676963e-05 -1.6183046e-05 -3.2359781 0 Loop time of 6.90659 on 1 procs for 617 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 = -3.23586133725 -3.23597812259 -3.23597812259 Force two-norm initial, final = 0.0252513 3.86528e-08 Force max component initial, final = 0.0219721 2.3295e-08 Final line search alpha, max atom move = 1 2.3295e-08 Iterations, force evaluations = 617 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2565 | 6.2565 | 6.2565 | 0.0 | 90.59 Neigh | 0.0060563 | 0.0060563 | 0.0060563 | 0.0 | 0.09 Comm | 0.097115 | 0.097115 | 0.097115 | 0.0 | 1.41 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.017764 | 0.017764 | 0.017764 | 0.0 | 0.26 Other | | 0.5289 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 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 : 1527872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527872 -3.236858 -3.236858 -2.6329152 -6.8132358 6.2356949 -7.3212047 -3.236858 0 1527900 -3.2368845 -3.2368845 -0.074178126 -0.15681164 -0.073540919 0.0078181844 -3.2368845 0 1528000 -3.2368861 -3.2368861 -0.054400252 -0.021920007 -0.057407424 -0.083873326 -3.2368861 0 1528100 -3.2368861 -3.2368861 0.011428068 0.013536339 0.0062832407 0.014464625 -3.2368861 0 1528200 -3.2368861 -3.2368861 -0.0069865725 -0.0045783671 -0.008918875 -0.0074624754 -3.2368861 0 1528300 -3.2368861 -3.2368861 -0.00019965741 0.001913627 -0.0017282479 -0.00078435127 -3.2368861 0 1528400 -3.2368861 -3.2368861 -0.00022177946 5.1236235e-06 -0.0010214238 0.00035096176 -3.2368861 0 1528500 -3.2368861 -3.2368861 5.3876856e-05 7.8829695e-05 0.00016114947 -7.8348596e-05 -3.2368861 0 1528573 -3.2368861 -3.2368861 1.2793739e-06 3.7935965e-05 -2.4237339e-05 -9.8605041e-06 -3.2368861 0 Loop time of 7.83466 on 1 procs for 701 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 = -3.2368579617 -3.23688614641 -3.23688614641 Force two-norm initial, final = 0.0172187 6.70103e-08 Force max component initial, final = 0.0105345 5.45905e-08 Final line search alpha, max atom move = 1 5.45905e-08 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1212 | 7.1212 | 7.1212 | 0.0 | 90.89 Neigh | 0.017951 | 0.017951 | 0.017951 | 0.0 | 0.23 Comm | 0.18702 | 0.18702 | 0.18702 | 0.0 | 2.39 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.056509 | 0.056509 | 0.056509 | 0.0 | 0.72 Other | | 0.4517 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25045 ave 25045 max 25045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25045 Ave neighs/atom = 215.905 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528573 -3.2368225 -3.2368225 0.18635902 -7.1882021 7.2186276 0.52865146 -3.2368225 0 1528600 -3.2368254 -3.2368254 0.079475491 0.11201459 0.076235395 0.050176488 -3.2368254 0 1528700 -3.2368254 -3.2368254 0.0042451937 0.006267077 0.00479474 0.0016737642 -3.2368254 0 1528800 -3.2368254 -3.2368254 0.0019128322 0.0020118943 0.0013430113 0.002383591 -3.2368254 0 1528900 -3.2368254 -3.2368254 0.00050288968 0.00055522797 0.00047223107 0.00048120999 -3.2368254 0 1528968 -3.2368254 -3.2368254 0.00014252473 0.00020884972 6.5918865e-05 0.00015280559 -3.2368254 0 Loop time of 4.4045 on 1 procs for 395 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 = -3.23682246368 -3.23682540581 -3.23682540581 Force two-norm initial, final = 0.0146777 3.99745e-07 Force max component initial, final = 0.0103855 3.00559e-07 Final line search alpha, max atom move = 1 3.00559e-07 Iterations, force evaluations = 395 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0478 | 4.0478 | 4.0478 | 0.0 | 91.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084868 | 0.084868 | 0.084868 | 0.0 | 1.93 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.00 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.02 Other | | 0.2707 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25076 ave 25076 max 25076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25076 Ave neighs/atom = 216.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528968 -3.2369901 -3.2369901 -0.48774299 -0.0821956 -0.022856571 -1.3581768 -3.2369901 0 1529000 -3.2369909 -3.2369909 0.061964275 0.18969783 0.10792879 -0.1117338 -3.2369909 0 1529100 -3.236991 -3.236991 -0.010163736 -0.062135473 -0.0091880337 0.0408323 -3.236991 0 1529200 -3.236991 -3.236991 -0.001286844 0.0026648178 -0.0001360811 -0.0063892687 -3.236991 0 1529300 -3.236991 -3.236991 0.0024693668 0.0014296829 -0.00062738203 0.0066057995 -3.236991 0 1529400 -3.236991 -3.236991 -0.00026077912 0.0004079052 0.00031266846 -0.001502911 -3.236991 0 1529500 -3.236991 -3.236991 -6.1983497e-05 -0.00030838517 -0.00035983336 0.00048226804 -3.236991 0 1529600 -3.236991 -3.236991 0.0012066324 0.0012428584 0.0013307058 0.0010463329 -3.236991 0 1529664 -3.236991 -3.236991 -0.00030760609 -0.00024866058 -0.00026349774 -0.00041065995 -3.236991 0 Loop time of 7.83431 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 = -3.23699012966 -3.2369910057 -3.2369910057 Force two-norm initial, final = 0.00203532 8.08979e-07 Force max component initial, final = 0.00195404 5.90832e-07 Final line search alpha, max atom move = 1 5.90832e-07 Iterations, force evaluations = 696 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1524 | 7.1524 | 7.1524 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13698 | 0.13698 | 0.13698 | 0.0 | 1.75 Output | 0.016542 | 0.016542 | 0.016542 | 0.0 | 0.21 Modify | 0.017948 | 0.017948 | 0.017948 | 0.0 | 0.23 Other | | 0.5104 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529664 -3.2362068 -3.2362068 2.3718985 -6.934669 7.6051964 6.4451682 -3.2362068 0 1529700 -3.2362276 -3.2362276 0.92315248 1.0810902 0.54732458 1.1410426 -3.2362276 0 1529800 -3.2362282 -3.2362282 0.041942909 0.02611194 0.058453215 0.041263571 -3.2362282 0 1529900 -3.2362282 -3.2362282 0.0017585575 0.0036166832 0.00052109748 0.0011378919 -3.2362282 0 1530000 -3.2362282 -3.2362282 1.1541817e-05 -0.00013382945 0.00026062135 -9.2166447e-05 -3.2362282 0 1530019 -3.2362282 -3.2362282 4.410861e-09 2.3827155e-06 -3.1092229e-06 7.3973995e-07 -3.2362282 0 Loop time of 4.02274 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 = -3.23620675598 -3.23622822788 -3.23622822788 Force two-norm initial, final = 0.0176689 7.24338e-08 Force max component initial, final = 0.0109415 1.67036e-08 Final line search alpha, max atom move = 0.5 8.35182e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5795 | 3.5795 | 3.5795 | 0.0 | 88.98 Neigh | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.04 Comm | 0.11636 | 0.11636 | 0.11636 | 0.0 | 2.89 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.03 Other | | 0.3239 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25047 ave 25047 max 25047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25047 Ave neighs/atom = 215.922 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530019 -3.2349968 -3.2349968 3.7404548 -6.1645911 7.2225035 10.163452 -3.2349968 0 1530100 -3.2350439 -3.2350439 -0.22405217 0.079475012 -0.25889973 -0.49273178 -3.2350439 0 1530200 -3.2350449 -3.2350449 -0.015320323 -0.0080747071 -0.029199531 -0.0086867304 -3.2350449 0 1530300 -3.2350449 -3.2350449 0.0015578528 0.00074614863 0.0039913547 -6.3944789e-05 -3.2350449 0 1530378 -3.2350449 -3.2350449 7.829874e-06 -1.2090472e-07 6.2314693e-06 1.7379057e-05 -3.2350449 0 Loop time of 4.06807 on 1 procs for 359 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23499681242 -3.23504490069 -3.23504490069 Force two-norm initial, final = 0.0204388 2.1802e-07 Force max component initial, final = 0.0146237 4.66125e-08 Final line search alpha, max atom move = 0.5 2.33062e-08 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.758 | 3.758 | 3.758 | 0.0 | 92.38 Neigh | 0.0030823 | 0.0030823 | 0.0030823 | 0.0 | 0.08 Comm | 0.067357 | 0.067357 | 0.067357 | 0.0 | 1.66 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.017124 | 0.017124 | 0.017124 | 0.0 | 0.42 Other | | 0.2223 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530378 -3.2336729 -3.2336729 4.2318082 -5.0953378 6.3402517 11.450511 -3.2336729 0 1530400 -3.2337234 -3.2337234 1.2171927 2.2480754 1.0119406 0.39156201 -3.2337234 0 1530500 -3.2337313 -3.2337313 0.54480232 0.56694068 0.70726257 0.36020372 -3.2337313 0 1530600 -3.2337319 -3.2337319 0.011545016 0.0019769054 0.030192273 0.0024658708 -3.2337319 0 1530700 -3.233732 -3.233732 -0.0059697478 -0.048984113 0.036188249 -0.0051133794 -3.233732 0 1530800 -3.233732 -3.233732 0.00056832272 0.003159254 0.00030053656 -0.0017548224 -3.233732 0 1530900 -3.233732 -3.233732 -0.0015781973 0.0031099496 -0.00037902598 -0.0074655156 -3.233732 0 1531000 -3.233732 -3.233732 -0.00053529195 -0.00042138484 -0.00029469852 -0.0008897925 -3.233732 0 1531090 -3.233732 -3.233732 1.4598508e-05 1.2986403e-05 1.4597304e-05 1.6211817e-05 -3.233732 0 Loop time of 8.02178 on 1 procs for 712 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 = -3.23367293913 -3.23373196022 -3.23373196022 Force two-norm initial, final = 0.0207407 4.29124e-07 Force max component initial, final = 0.0164786 8.355e-08 Final line search alpha, max atom move = 0.5 4.1775e-08 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3174 | 7.3174 | 7.3174 | 0.0 | 91.22 Neigh | 0.0031512 | 0.0031512 | 0.0031512 | 0.0 | 0.04 Comm | 0.19149 | 0.19149 | 0.19149 | 0.0 | 2.39 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0017152 | 0.0017152 | 0.0017152 | 0.0 | 0.02 Other | | 0.5077 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531090 -3.2324489 -3.2324489 4.0224208 -3.963073 5.1793065 10.851029 -3.2324489 0 1531100 -3.2324878 -3.2324878 -4.5935092 -5.9632618 -1.254764 -6.5625017 -3.2324878 0 1531200 -3.2325009 -3.2325009 0.16533902 0.5108095 0.08835285 -0.10314529 -3.2325009 0 1531300 -3.2325013 -3.2325013 -0.14039892 -0.18078215 -0.16214459 -0.078270034 -3.2325013 0 1531400 -3.2325014 -3.2325014 0.022091577 -0.0036446712 0.028576777 0.041342626 -3.2325014 0 1531500 -3.2325014 -3.2325014 -0.0016486373 0.0032813617 -0.0033996627 -0.004827611 -3.2325014 0 1531600 -3.2325014 -3.2325014 -0.003022366 -0.0039652296 -0.001865101 -0.0032367673 -3.2325014 0 1531700 -3.2325014 -3.2325014 -0.00039555063 -0.00075801384 1.937987e-05 -0.00044801792 -3.2325014 0 1531794 -3.2325014 -3.2325014 7.8736135e-07 3.6231234e-06 -1.8406427e-06 5.7960329e-07 -3.2325014 0 Loop time of 7.97917 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 = -3.23244892801 -3.23250137261 -3.23250137261 Force two-norm initial, final = 0.0187411 1.99173e-08 Force max component initial, final = 0.0156191 6.05027e-09 Final line search alpha, max atom move = 0.5 3.02514e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3527 | 7.3527 | 7.3527 | 0.0 | 92.15 Neigh | 0.024104 | 0.024104 | 0.024104 | 0.0 | 0.30 Comm | 0.085732 | 0.085732 | 0.085732 | 0.0 | 1.07 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.018096 | 0.018096 | 0.018096 | 0.0 | 0.23 Other | | 0.4983 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531794 -3.2314512 -3.2314512 3.3431534 -2.8753766 3.9079647 8.9968723 -3.2314512 0 1531800 -3.2314761 -3.2314761 1.1078603 0.26807236 3.8874968 -0.83198818 -3.2314761 0 1531900 -3.231487 -3.231487 0.12314415 0.32579716 0.35374111 -0.31010581 -3.231487 0 1532000 -3.2314873 -3.2314873 0.064351366 0.077820068 0.047557938 0.067676091 -3.2314873 0 1532100 -3.2314873 -3.2314873 0.0049544555 -0.018018627 0.0090942253 0.023787768 -3.2314873 0 1532200 -3.2314873 -3.2314873 -0.0014157736 -0.0046948036 0.0024593516 -0.0020118689 -3.2314873 0 1532300 -3.2314873 -3.2314873 0.00027648853 0.00061702702 0.00017887093 3.3567642e-05 -3.2314873 0 1532400 -3.2314873 -3.2314873 -9.3506169e-05 -0.00010499743 -8.7425281e-05 -8.809579e-05 -3.2314873 0 1532498 -3.2314873 -3.2314873 -4.9131834e-07 5.6550792e-06 -8.8414426e-06 1.7124084e-06 -3.2314873 0 Loop time of 7.93794 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 = -3.23145121319 -3.23148727643 -3.23148727643 Force two-norm initial, final = 0.0151519 1.84401e-08 Force max component initial, final = 0.0129528 1.27308e-08 Final line search alpha, max atom move = 0.5 6.36538e-09 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1512 | 7.1512 | 7.1512 | 0.0 | 90.09 Neigh | 0.019423 | 0.019423 | 0.019423 | 0.0 | 0.24 Comm | 0.25486 | 0.25486 | 0.25486 | 0.0 | 3.21 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.00 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.02 Other | | 0.5104 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532498 -3.2307477 -3.2307477 2.3795889 -1.8843322 2.6240669 6.399032 -3.2307477 0 1532500 -3.2307489 -3.2307489 0.13532594 1.0059214 0.33285736 -0.9328009 -3.2307489 0 1532600 -3.2307661 -3.2307661 0.052498086 0.047417999 0.11452067 -0.0044444075 -3.2307661 0 1532700 -3.2307662 -3.2307662 -0.016679468 -0.015236212 -0.056382369 0.021580179 -3.2307662 0 1532800 -3.2307662 -3.2307662 0.00070058178 0.00074638559 0.0042625217 -0.0029071619 -3.2307662 0 1532900 -3.2307662 -3.2307662 -5.8279375e-05 0.00052813097 -6.2837334e-05 -0.00064013176 -3.2307662 0 1533000 -3.2307662 -3.2307662 0.00010149467 -0.0002381264 -0.00075678071 0.0012993911 -3.2307662 0 1533100 -3.2307662 -3.2307662 -6.9883081e-06 2.2783962e-06 2.394278e-05 -4.7186101e-05 -3.2307662 0 1533200 -3.2307662 -3.2307662 -1.5054856e-07 -1.51248e-07 1.5085663e-07 -4.512543e-07 -3.2307662 0 1533204 -3.2307662 -3.2307662 2.9240124e-09 -1.8101199e-08 1.7602161e-08 9.2710757e-09 -3.2307662 0 Loop time of 7.96023 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 = -3.23074769534 -3.23076616622 -3.23076616622 Force two-norm initial, final = 0.010634 1.0018e-09 Force max component initial, final = 0.00921431 2.51125e-10 Final line search alpha, max atom move = 0.5 1.25563e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.014 | 7.014 | 7.014 | 0.0 | 88.11 Neigh | 0.017816 | 0.017816 | 0.017816 | 0.0 | 0.22 Comm | 0.20494 | 0.20494 | 0.20494 | 0.0 | 2.57 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.018064 | 0.018064 | 0.018064 | 0.0 | 0.23 Other | | 0.7051 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533204 -3.2303718 -3.2303718 1.2893119 -0.94530004 1.3699655 3.4432702 -3.2303718 0 1533300 -3.2303769 -3.2303769 0.04969229 0.045361431 0.048918435 0.054797005 -3.2303769 0 1533400 -3.230377 -3.230377 0.048972594 -0.0048673316 0.076364901 0.075420213 -3.230377 0 1533500 -3.2303771 -3.2303771 0.04873029 -0.00083388789 0.055574202 0.091450555 -3.2303771 0 1533600 -3.2303772 -3.2303772 -0.0062804032 -0.017415249 -0.011155761 0.0097298002 -3.2303772 0 1533700 -3.2303772 -3.2303772 0.0017501372 -0.0028068496 0.0015943417 0.0064629194 -3.2303772 0 1533800 -3.2303772 -3.2303772 -0.00041904066 -0.00061330123 -0.0012301774 0.0005863566 -3.2303772 0 1533900 -3.2303772 -3.2303772 -4.5651723e-05 -4.1160087e-05 -4.395737e-05 -5.1837712e-05 -3.2303772 0 1533908 -3.2303772 -3.2303772 1.3019252e-06 -2.0079357e-06 -4.4225645e-07 6.3559676e-06 -3.2303772 0 Loop time of 7.96038 on 1 procs for 704 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 = -3.23037175117 -3.23037715403 -3.23037715403 Force two-norm initial, final = 0.00567675 1.11919e-08 Force max component initial, final = 0.00495879 9.15338e-09 Final line search alpha, max atom move = 0.5 4.57669e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2696 | 7.2696 | 7.2696 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17475 | 0.17475 | 0.17475 | 0.0 | 2.20 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0017748 | 0.0017748 | 0.0017748 | 0.0 | 0.02 Other | | 0.514 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25037 ave 25037 max 25037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25037 Ave neighs/atom = 215.836 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533908 -3.2303366 -3.2303366 0.13825018 -0.092380048 0.15565145 0.35147914 -3.2303366 0 1534000 -3.2303366 -3.2303366 0.00061409782 0.00097094489 0.000364382 0.00050696656 -3.2303366 0 1534100 -3.2303366 -3.2303366 -0.00032582085 -0.00011115795 -0.00056015347 -0.00030615114 -3.2303366 0 1534124 -3.2303366 -3.2303366 2.137218e-06 2.0336613e-05 -8.7387114e-06 -5.1862479e-06 -3.2303366 0 Loop time of 2.44133 on 1 procs for 216 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 = -3.23033656221 -3.2303366244 -3.2303366244 Force two-norm initial, final = 0.000588673 5.88389e-08 Force max component initial, final = 0.000506214 2.92899e-08 Final line search alpha, max atom move = 1 2.92899e-08 Iterations, force evaluations = 216 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2824 | 2.2824 | 2.2824 | 0.0 | 93.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060609 | 0.060609 | 0.060609 | 0.0 | 2.48 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.02 Other | | 0.09765 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534124 -3.2306429 -3.2306429 -0.99377739 0.74032778 -1.0263841 -2.6952758 -3.2306429 0 1534200 -3.2306462 -3.2306462 0.17706039 0.24477989 0.045868787 0.24053251 -3.2306462 0 1534300 -3.2306463 -3.2306463 -0.002214377 -0.0192017 0.01019032 0.002368249 -3.2306463 0 1534400 -3.2306463 -3.2306463 -0.00012252448 -8.0153075e-05 -1.387518e-05 -0.00027354518 -3.2306463 0 1534479 -3.2306463 -3.2306463 4.5389126e-09 1.7262237e-08 -4.3606175e-08 3.9960677e-08 -3.2306463 0 Loop time of 4.01619 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 = -3.23064292747 -3.23064625173 -3.23064625173 Force two-norm initial, final = 0.00441643 1.11641e-08 Force max component initial, final = 0.00388187 2.04174e-09 Final line search alpha, max atom move = 0.5 1.02087e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6658 | 3.6658 | 3.6658 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083086 | 0.083086 | 0.083086 | 0.0 | 2.07 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.02 Other | | 0.2664 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534479 -3.2312794 -3.2312794 -2.0548689 1.5686748 -2.1878295 -5.545452 -3.2312794 0 1534500 -3.2312926 -3.2312926 -0.82793462 -0.93349079 -0.38026604 -1.170047 -3.2312926 0 1534600 -3.2312937 -3.2312937 0.12176696 0.16852673 0.11171893 0.085055213 -3.2312937 0 1534700 -3.2312937 -3.2312937 -0.0028262152 0.010154257 0.0043648861 -0.022997788 -3.2312937 0 1534800 -3.2312937 -3.2312937 -0.0098667762 -0.012354798 -0.0085160175 -0.008729513 -3.2312937 0 1534900 -3.2312937 -3.2312937 -0.00087612739 -0.0022205496 0.0018906182 -0.0022984507 -3.2312937 0 1535000 -3.2312937 -3.2312937 0.0030020794 0.0013691083 0.0051216579 0.002515472 -3.2312937 0 1535100 -3.2312937 -3.2312937 0.00084871577 0.00017983185 -0.00055611729 0.0029224328 -3.2312937 0 1535200 -3.2312937 -3.2312937 0.00034991771 0.00054552334 0.00027229766 0.00023193213 -3.2312937 0 1535300 -3.2312937 -3.2312937 -0.00010800056 -0.00012101261 -0.00085059906 0.00064761 -3.2312937 0 1535400 -3.2312937 -3.2312937 8.9330532e-05 7.405456e-05 0.00021128557 -1.7348532e-05 -3.2312937 0 1535500 -3.2312937 -3.2312937 -6.4192135e-05 -0.00014209516 -1.4941365e-05 -3.5539883e-05 -3.2312937 0 1535537 -3.2312937 -3.2312937 9.1941017e-09 -3.0226775e-07 4.4151887e-07 -1.1166882e-07 -3.2312937 0 Loop time of 11.9316 on 1 procs for 1058 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 = -3.2312793668 -3.2312937471 -3.2312937471 Force two-norm initial, final = 0.00914298 2.56516e-08 Force max component initial, final = 0.0079864 4.97949e-09 Final line search alpha, max atom move = 0.5 2.48974e-09 Iterations, force evaluations = 1058 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.971 | 10.971 | 10.971 | 0.0 | 91.95 Neigh | 0.017823 | 0.017823 | 0.017823 | 0.0 | 0.15 Comm | 0.23774 | 0.23774 | 0.23774 | 0.0 | 1.99 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.0026631 | 0.0026631 | 0.0026631 | 0.0 | 0.02 Other | | 0.702 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535537 -3.232216 -3.232216 -2.9664032 2.4519801 -3.3356658 -8.015524 -3.232216 0 1535600 -3.2322453 -3.2322453 -0.15811582 -0.15289701 -0.28859136 -0.032859082 -3.2322453 0 1535700 -3.2322465 -3.2322465 -0.025015598 -0.072658416 -0.019657114 0.017268737 -3.2322465 0 1535800 -3.2322466 -3.2322466 -0.0018347214 -0.0046184568 -0.012852924 0.011967217 -3.2322466 0 1535900 -3.2322466 -3.2322466 -0.00011703865 0.0013593383 0.00098464001 -0.0026950943 -3.2322466 0 1536000 -3.2322466 -3.2322466 0.0012218107 0.00077823601 0.001187463 0.001699733 -3.2322466 0 1536085 -3.2322466 -3.2322466 1.8950532e-05 9.9563268e-06 -4.6258338e-07 4.7357853e-05 -3.2322466 0 Loop time of 6.25865 on 1 procs for 548 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 = -3.23221600018 -3.23224657083 -3.23224657083 Force two-norm initial, final = 0.0133737 7.80974e-08 Force max component initial, final = 0.0115424 6.81978e-08 Final line search alpha, max atom move = 0.5 3.40989e-08 Iterations, force evaluations = 548 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6811 | 5.6811 | 5.6811 | 0.0 | 90.77 Neigh | 0.00159 | 0.00159 | 0.00159 | 0.0 | 0.03 Comm | 0.17528 | 0.17528 | 0.17528 | 0.0 | 2.80 Output | 0.032789 | 0.032789 | 0.032789 | 0.0 | 0.52 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.02 Other | | 0.3665 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536085 -3.2333925 -3.2333925 -3.6422645 3.3893471 -4.4618834 -9.8542571 -3.2333925 0 1536100 -3.2334316 -3.2334316 0.41797669 -0.52217622 1.6720126 0.10409367 -3.2334316 0 1536200 -3.2334382 -3.2334382 0.2831346 0.20310395 0.5183857 0.12791414 -3.2334382 0 1536300 -3.2334393 -3.2334393 0.11542557 0.1275538 0.22778708 -0.00906416 -3.2334393 0 1536400 -3.2334394 -3.2334394 0.034160975 0.065486911 0.049344048 -0.012348035 -3.2334394 0 1536500 -3.2334394 -3.2334394 -0.0079312422 -0.0030741134 -0.0046654871 -0.016054126 -3.2334394 0 1536600 -3.2334394 -3.2334394 0.0018486929 0.0053734903 0.0012742851 -0.0011016967 -3.2334394 0 1536700 -3.2334394 -3.2334394 1.688973e-05 8.414514e-06 1.4416112e-05 2.7838564e-05 -3.2334394 0 1536791 -3.2334394 -3.2334394 -9.6776713e-09 4.0320875e-09 -2.1009614e-08 -1.2055488e-08 -3.2334394 0 Loop time of 8.03366 on 1 procs for 706 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 = -3.23339247226 -3.23343942939 -3.23343942939 Force two-norm initial, final = 0.0167871 3.33163e-09 Force max component initial, final = 0.0141879 5.81727e-10 Final line search alpha, max atom move = 0.5 2.90864e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2785 | 7.2785 | 7.2785 | 0.0 | 90.60 Neigh | 0.021067 | 0.021067 | 0.021067 | 0.0 | 0.26 Comm | 0.13023 | 0.13023 | 0.13023 | 0.0 | 1.62 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0016739 | 0.0016739 | 0.0016739 | 0.0 | 0.02 Other | | 0.6019 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25083 ave 25083 max 25083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25083 Ave neighs/atom = 216.233 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536791 -3.2346988 -3.2346988 -3.9555696 4.3754386 -5.536219 -10.705928 -3.2346988 0 1536800 -3.2347377 -3.2347377 -1.8683349 -1.1919081 -0.92137441 -3.4917222 -3.2347377 0 1536900 -3.2347533 -3.2347533 -0.32096799 0.38315308 -0.38845416 -0.95760291 -3.2347533 0 1537000 -3.2347548 -3.2347548 0.16050261 0.034636542 0.17814916 0.26872212 -3.2347548 0 1537100 -3.234755 -3.234755 0.015546686 -0.027359711 0.060507616 0.013492152 -3.234755 0 1537200 -3.234755 -3.234755 0.0014310887 -0.0016610437 -0.0070049351 0.012959245 -3.234755 0 1537300 -3.234755 -3.234755 -0.0094698128 -0.0096138947 -0.0073423683 -0.011453175 -3.234755 0 1537400 -3.234755 -3.234755 0.0028167689 0.0046573192 0.006905701 -0.0031127135 -3.234755 0 1537500 -3.234755 -3.234755 0.00082686358 -0.0063343813 0.011023105 -0.0022081327 -3.234755 0 1537600 -3.234755 -3.234755 0.0013156378 -1.342033e-05 0.0013325192 0.0026278145 -3.234755 0 1537700 -3.234755 -3.234755 7.8054905e-05 4.3375116e-05 0.00011760586 7.318374e-05 -3.234755 0 1537800 -3.234755 -3.234755 1.8773672e-06 1.9159413e-07 1.6115571e-05 -1.0675063e-05 -3.234755 0 1537848 -3.234755 -3.234755 4.2735346e-09 1.2767274e-08 -6.4344878e-09 6.4878174e-09 -3.234755 0 Loop time of 11.8801 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 = -3.23469883022 -3.23475504689 -3.23475504689 Force two-norm initial, final = 0.0189499 2.31593e-09 Force max component initial, final = 0.015411 4.63882e-10 Final line search alpha, max atom move = 0.5 2.31941e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.862 | 10.862 | 10.862 | 0.0 | 91.43 Neigh | 0.038947 | 0.038947 | 0.038947 | 0.0 | 0.33 Comm | 0.18797 | 0.18797 | 0.18797 | 0.0 | 1.58 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.0349 | 0.0349 | 0.0349 | 0.0 | 0.29 Other | | 0.7561 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 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 : 1537848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537848 -3.2359507 -3.2359507 -3.6812928 5.4351458 -6.4620488 -10.016975 -3.2359507 0 1537900 -3.2359975 -3.2359975 0.47035951 -0.24545534 0.82566619 0.83086766 -3.2359975 0 1538000 -3.2360004 -3.2360004 0.15368371 0.25067855 0.30215845 -0.091785873 -3.2360004 0 1538100 -3.2360008 -3.2360008 -0.041405652 -0.0051217468 -0.067471959 -0.05162325 -3.2360008 0 1538200 -3.2360009 -3.2360009 0.0094807936 0.030519654 -0.025899767 0.023822494 -3.2360009 0 1538300 -3.2360009 -3.2360009 0.0013110215 0.0035209876 0.0037678148 -0.003355738 -3.2360009 0 1538400 -3.2360009 -3.2360009 -0.01178599 -0.014292978 -0.005402375 -0.015662616 -3.2360009 0 1538500 -3.2360009 -3.2360009 7.9630491e-05 0.00024293669 -0.0017769164 0.0017728711 -3.2360009 0 1538600 -3.2360009 -3.2360009 0.00039500167 0.00098106693 0.0010042714 -0.0008003333 -3.2360009 0 1538700 -3.2360009 -3.2360009 -1.6089803e-05 -8.3332426e-05 -0.00012352163 0.00015858465 -3.2360009 0 1538759 -3.2360009 -3.2360009 -1.3989305e-05 -1.1991876e-05 -9.7685819e-06 -2.0207457e-05 -3.2360009 0 Loop time of 10.2371 on 1 procs for 911 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 = -3.2359506899 -3.23600091626 -3.23600091626 Force two-norm initial, final = 0.0192846 4.1062e-08 Force max component initial, final = 0.0144162 2.9084e-08 Final line search alpha, max atom move = 1 2.9084e-08 Iterations, force evaluations = 911 1819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3372 | 9.3372 | 9.3372 | 0.0 | 91.21 Neigh | 0.022477 | 0.022477 | 0.022477 | 0.0 | 0.22 Comm | 0.21416 | 0.21416 | 0.21416 | 0.0 | 2.09 Output | 0.016679 | 0.016679 | 0.016679 | 0.0 | 0.16 Modify | 0.002048 | 0.002048 | 0.002048 | 0.0 | 0.02 Other | | 0.6446 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25077 ave 25077 max 25077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25077 Ave neighs/atom = 216.181 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 : 1538759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538759 -3.2368748 -3.2368748 -2.6514908 6.4023495 -7.1197732 -7.2370486 -3.2368748 0 1538800 -3.2369011 -3.2369011 -0.29266726 -0.69326737 -0.25833082 0.073596401 -3.2369011 0 1538900 -3.2369024 -3.2369024 -0.11018193 -0.091124529 -0.052418382 -0.18700289 -3.2369024 0 1539000 -3.2369024 -3.2369024 -0.015800155 -0.030690166 -0.03436421 0.017653911 -3.2369024 0 1539100 -3.2369024 -3.2369024 0.0037907711 -0.0036345694 0.009626362 0.0053805209 -3.2369024 0 1539200 -3.2369024 -3.2369024 0.00084366567 -0.0010719182 0.0025594366 0.0010434786 -3.2369024 0 1539300 -3.2369024 -3.2369024 0.006006311 0.00194106 0.0029685409 0.013109332 -3.2369024 0 1539400 -3.2369024 -3.2369024 -7.7769807e-05 -0.00020255773 -0.00019182424 0.00016107255 -3.2369024 0 1539500 -3.2369024 -3.2369024 -3.8411302e-06 1.2107197e-05 -1.822507e-05 -5.4055171e-06 -3.2369024 0 1539532 -3.2369024 -3.2369024 3.6648124e-07 -8.5370179e-07 -9.4397824e-07 2.8971237e-06 -3.2369024 0 Loop time of 8.55953 on 1 procs for 773 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 = -3.23687480062 -3.23690241797 -3.23690241797 Force two-norm initial, final = 0.0175195 6.57333e-09 Force max component initial, final = 0.0104134 4.1689e-09 Final line search alpha, max atom move = 0.5 2.08445e-09 Iterations, force evaluations = 773 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7996 | 7.7996 | 7.7996 | 0.0 | 91.12 Neigh | 0.041442 | 0.041442 | 0.041442 | 0.0 | 0.48 Comm | 0.13742 | 0.13742 | 0.13742 | 0.0 | 1.61 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.019167 | 0.019167 | 0.019167 | 0.0 | 0.22 Other | | 0.5615 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25053 ave 25053 max 25053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25053 Ave neighs/atom = 215.974 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539532 -3.2371326 -3.2371326 -0.68671507 7.1474643 -7.3180996 -1.8895099 -3.2371326 0 1539600 -3.2371372 -3.2371372 0.030130212 -0.015062002 0.049610526 0.055842112 -3.2371372 0 1539700 -3.2371372 -3.2371372 -0.0073762121 0.0043924824 -0.017013663 -0.0095074554 -3.2371372 0 1539800 -3.2371372 -3.2371372 0.0036764631 -0.0017818607 0.0078059578 0.0050052922 -3.2371372 0 1539900 -3.2371372 -3.2371372 -0.0027730525 -0.0028363311 -0.0027486308 -0.0027341955 -3.2371372 0 1540000 -3.2371372 -3.2371372 -0.0042643803 -0.0024792841 -0.003342474 -0.0069713829 -3.2371372 0 1540100 -3.2371372 -3.2371372 -0.00066287162 -0.00081271743 -0.00060334307 -0.00057255436 -3.2371372 0 1540200 -3.2371372 -3.2371372 -1.6791218e-05 -3.9553579e-05 -2.2231143e-05 1.1411069e-05 -3.2371372 0 1540300 -3.2371372 -3.2371372 -1.9432898e-05 -2.0407757e-05 -8.5951036e-05 4.80601e-05 -3.2371372 0 1540400 -3.2371372 -3.2371372 -1.4293731e-06 -9.0449246e-06 -1.5861843e-06 6.3429897e-06 -3.2371372 0 1540500 -3.2371372 -3.2371372 6.3811197e-08 -1.0009092e-06 7.039589e-07 4.883839e-07 -3.2371372 0 1540599 -3.2371372 -3.2371372 -1.5342249e-09 2.2440761e-08 -1.9588311e-08 -7.4551249e-09 -3.2371372 0 Loop time of 11.9873 on 1 procs for 1067 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 = -3.23713261145 -3.23713717782 -3.23713717782 Force two-norm initial, final = 0.0149861 1.6165e-10 Force max component initial, final = 0.0105287 3.22757e-11 Final line search alpha, max atom move = 0.5 1.61378e-11 Iterations, force evaluations = 1067 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.734 | 10.734 | 10.734 | 0.0 | 89.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31697 | 0.31697 | 0.31697 | 0.0 | 2.64 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0024664 | 0.0024664 | 0.0024664 | 0.0 | 0.02 Other | | 0.9332 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540599 -3.2364176 -3.2364176 2.1252225 7.3722192 -6.9140362 5.9174845 -3.2364176 0 1540600 -3.2364208 -3.2364208 -2.207534 -1.048716 -3.0026264 -2.5712596 -3.2364208 0 1540700 -3.2364361 -3.2364361 0.038380214 -0.0054110551 -0.011275168 0.13182686 -3.2364361 0 1540800 -3.2364361 -3.2364361 0.006093496 0.021897183 -0.00016228523 -0.0034544099 -3.2364361 0 1540900 -3.2364361 -3.2364361 0.0018417465 0.00084484933 0.0063928895 -0.0017124992 -3.2364361 0 1540964 -3.2364361 -3.2364361 4.6774829e-05 9.9571878e-05 -2.7527157e-05 6.8279765e-05 -3.2364361 0 Loop time of 4.12821 on 1 procs for 365 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 = -3.23641755057 -3.23643609421 -3.23643609421 Force two-norm initial, final = 0.0170229 2.217e-07 Force max component initial, final = 0.0106062 1.43232e-07 Final line search alpha, max atom move = 1 1.43232e-07 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7823 | 3.7823 | 3.7823 | 0.0 | 91.62 Neigh | 0.01933 | 0.01933 | 0.01933 | 0.0 | 0.47 Comm | 0.08775 | 0.08775 | 0.08775 | 0.0 | 2.13 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.02 Other | | 0.2378 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540964 -3.2346163 -3.2346163 5.3548768 6.8802081 -5.9029611 15.087383 -3.2346163 0 1541000 -3.2347141 -3.2347141 -0.79940559 -1.2362728 -1.1375818 -0.024362209 -3.2347141 0 1541100 -3.2347176 -3.2347176 -0.0041004222 -0.0081776935 -0.031748424 0.027624851 -3.2347176 0 1541200 -3.2347177 -3.2347177 -0.020644671 -0.029339203 -0.081126799 0.048531989 -3.2347177 0 1541300 -3.2347177 -3.2347177 -0.0030476562 -0.0021064147 -0.0032568551 -0.0037796989 -3.2347177 0 1541400 -3.2347177 -3.2347177 -0.00062340985 -0.00024153031 -0.0010141244 -0.00061457488 -3.2347177 0 1541465 -3.2347177 -3.2347177 -2.0233368e-05 -4.9057178e-05 1.3997257e-05 -2.5640183e-05 -3.2347177 0 Loop time of 5.69999 on 1 procs for 501 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 = -3.23461632426 -3.23471767778 -3.23471767778 Force two-norm initial, final = 0.0260645 8.85995e-08 Force max component initial, final = 0.0217079 7.05929e-08 Final line search alpha, max atom move = 1 7.05929e-08 Iterations, force evaluations = 501 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.166 | 5.166 | 5.166 | 0.0 | 90.63 Neigh | 0.037281 | 0.037281 | 0.037281 | 0.0 | 0.65 Comm | 0.10841 | 0.10841 | 0.10841 | 0.0 | 1.90 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 0.02 Other | | 0.3868 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25040 ave 25040 max 25040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25040 Ave neighs/atom = 215.862 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 : 1541465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541465 -3.2319102 -3.2319102 8.3009968 5.6613875 -4.5216007 23.763204 -3.2319102 0 1541500 -3.2321269 -3.2321269 -0.52650208 -4.1529894 -0.18290762 2.7563908 -3.2321269 0 1541600 -3.2321467 -3.2321467 -0.044079407 0.081337244 0.2705534 -0.48412886 -3.2321467 0 1541700 -3.2321468 -3.2321468 -0.029701578 -0.015616398 -0.040467033 -0.033021302 -3.2321468 0 1541800 -3.2321468 -3.2321468 -0.0047598036 -0.040794509 0.0030469992 0.023468099 -3.2321468 0 1541900 -3.2321469 -3.2321469 -0.0032556572 -0.002673975 -0.0047524426 -0.0023405539 -3.2321469 0 1542000 -3.2321469 -3.2321469 -1.45565e-06 -6.6199021e-05 -1.7945215e-05 7.9777286e-05 -3.2321469 0 1542100 -3.2321469 -3.2321469 2.3158758e-07 2.6159483e-07 -3.2833171e-07 7.6149961e-07 -3.2321469 0 1542118 -3.2321469 -3.2321469 1.9663498e-07 8.0057661e-09 1.9847935e-07 3.8341982e-07 -3.2321469 0 Loop time of 7.44552 on 1 procs for 653 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23191020078 -3.232146852 -3.232146852 Force two-norm initial, final = 0.0370246 6.57773e-10 Force max component initial, final = 0.0341995 5.51737e-10 Final line search alpha, max atom move = 1 5.51737e-10 Iterations, force evaluations = 653 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6625 | 6.6625 | 6.6625 | 0.0 | 89.48 Neigh | 0.038755 | 0.038755 | 0.038755 | 0.0 | 0.52 Comm | 0.20396 | 0.20396 | 0.20396 | 0.0 | 2.74 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.0016227 | 0.0016227 | 0.0016227 | 0.0 | 0.02 Other | | 0.5384 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24989 ave 24989 max 24989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24989 Ave neighs/atom = 215.422 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 : 1542118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542118 -3.2286924 -3.2286924 10.366826 4.0494668 -3.0903407 30.141353 -3.2286924 0 1542200 -3.2290534 -3.2290534 -0.34838018 -0.0069438552 -0.62496257 -0.41323412 -3.2290534 0 1542300 -3.2290569 -3.2290569 -0.023153289 0.10818405 -0.15432537 -0.023318547 -3.2290569 0 1542400 -3.229057 -3.229057 0.050249781 -0.017496486 0.057606143 0.11063969 -3.229057 0 1542500 -3.229057 -3.229057 -0.016308688 -0.058965809 0.015217921 -0.0051781769 -3.229057 0 1542600 -3.229057 -3.229057 0.00020651279 -0.0056220439 0.0075206211 -0.0012790388 -3.229057 0 1542700 -3.229057 -3.229057 0.0030989839 0.0011080046 0.0049873827 0.0032015645 -3.229057 0 1542800 -3.229057 -3.229057 0.00024177173 0.00035795946 -0.00051841433 0.00088577007 -3.229057 0 1542827 -3.229057 -3.229057 -1.6377192e-06 3.9610508e-05 -3.973717e-05 -4.7864955e-06 -3.229057 0 Loop time of 8.08219 on 1 procs for 709 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 = -3.22869239007 -3.2290570266 -3.2290570266 Force two-norm initial, final = 0.0456255 1.61411e-07 Force max component initial, final = 0.0433964 5.72454e-08 Final line search alpha, max atom move = 0.5 2.86227e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.168 | 7.168 | 7.168 | 0.0 | 88.69 Neigh | 0.05522 | 0.05522 | 0.05522 | 0.0 | 0.68 Comm | 0.20163 | 0.20163 | 0.20163 | 0.0 | 2.49 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0017624 | 0.0017624 | 0.0017624 | 0.0 | 0.02 Other | | 0.6553 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25021 ave 25021 max 25021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25021 Ave neighs/atom = 215.698 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 : 1542827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542827 -3.225367 -3.225367 11.294501 2.3876645 -1.8801147 33.375953 -3.225367 0 1542900 -3.2257953 -3.2257953 -0.93337974 -1.1215049 -2.1855746 0.50694027 -3.2257953 0 1543000 -3.2258012 -3.2258012 -0.10487802 -0.11761206 -0.26898107 0.071959086 -3.2258012 0 1543100 -3.2258015 -3.2258015 -0.11274284 -0.12627488 -0.11463561 -0.097318038 -3.2258015 0 1543200 -3.2258016 -3.2258016 -0.004355842 0.0058392581 0.004847467 -0.023754251 -3.2258016 0 1543300 -3.2258016 -3.2258016 0.0021253067 -0.0020818057 0.00018264119 0.0082750847 -3.2258016 0 1543400 -3.2258016 -3.2258016 -0.00030753092 0.00017919828 -4.7488337e-05 -0.0010543027 -3.2258016 0 1543473 -3.2258016 -3.2258016 0.00012462965 0.00014941198 0.00015770553 6.6771436e-05 -3.2258016 0 Loop time of 7.31814 on 1 procs for 646 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 = -3.22536698657 -3.22580158775 -3.22580158775 Force two-norm initial, final = 0.0500237 3.35297e-07 Force max component initial, final = 0.048079 2.27314e-07 Final line search alpha, max atom move = 1 2.27314e-07 Iterations, force evaluations = 646 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5524 | 6.5524 | 6.5524 | 0.0 | 89.54 Neigh | 0.038781 | 0.038781 | 0.038781 | 0.0 | 0.53 Comm | 0.16985 | 0.16985 | 0.16985 | 0.0 | 2.32 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.02 Other | | 0.5552 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25005 ave 25005 max 25005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25005 Ave neighs/atom = 215.56 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543473 -3.2222144 -3.2222144 11.253017 1.0207158 -1.0245246 33.76286 -3.2222144 0 1543500 -3.2226217 -3.2226217 1.1140082 0.95170533 1.941014 0.44930532 -3.2226217 0 1543600 -3.2226508 -3.2226508 0.17868839 0.021226515 0.41094703 0.10389163 -3.2226508 0 1543700 -3.2226522 -3.2226522 0.041903786 0.30105615 -0.0089299599 -0.16641483 -3.2226522 0 1543800 -3.2226524 -3.2226524 0.032015246 0.048262093 0.01314001 0.034643636 -3.2226524 0 1543900 -3.2226524 -3.2226524 -0.0067931002 -0.016201741 0.0088726384 -0.013050198 -3.2226524 0 1544000 -3.2226524 -3.2226524 -0.0057745865 -0.012748481 0.0061241751 -0.010699453 -3.2226524 0 1544100 -3.2226524 -3.2226524 -0.0023196133 -0.004385917 0.0015964778 -0.0041694007 -3.2226524 0 1544199 -3.2226524 -3.2226524 -1.4499827e-06 3.9133192e-07 -4.5215334e-06 -2.1974656e-07 -3.2226524 0 Loop time of 8.23481 on 1 procs for 726 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 = -3.2222144206 -3.22265243178 -3.22265243178 Force two-norm initial, final = 0.0504195 2.86049e-08 Force max component initial, final = 0.0486662 8.53856e-09 Final line search alpha, max atom move = 0.5 4.26928e-09 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4195 | 7.4195 | 7.4195 | 0.0 | 90.10 Neigh | 0.020158 | 0.020158 | 0.020158 | 0.0 | 0.24 Comm | 0.21658 | 0.21658 | 0.21658 | 0.0 | 2.63 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.018029 | 0.018029 | 0.018029 | 0.0 | 0.22 Other | | 0.5603 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24931 ave 24931 max 24931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24931 Ave neighs/atom = 214.922 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 : 1544199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544199 -3.21938 -3.21938 10.556725 0.04314576 -0.45711333 32.084141 -3.21938 0 1544200 -3.2193996 -3.2193996 -6.5537374 -7.8106454 -7.6745465 -4.1760204 -3.2193996 0 1544300 -3.2197653 -3.2197653 -0.61688631 -0.13731907 0.12598104 -1.8393209 -3.2197653 0 1544400 -3.2197708 -3.2197708 0.16107536 0.012513807 0.16181751 0.30889477 -3.2197708 0 1544500 -3.2197731 -3.2197731 0.045013493 -0.056766203 0.06101909 0.13078759 -3.2197731 0 1544600 -3.2197741 -3.2197741 -0.17709095 -0.047381235 -0.26666686 -0.21722476 -3.2197741 0 1544700 -3.2197742 -3.2197742 -0.018847684 -0.033271305 -0.0042041647 -0.019067584 -3.2197742 0 1544800 -3.2197742 -3.2197742 -0.0020753749 -0.00034252095 -0.0050967228 -0.0007868811 -3.2197742 0 1544900 -3.2197742 -3.2197742 -0.0001522557 0.0002583809 0.00032629349 -0.0010414415 -3.2197742 0 1545000 -3.2197742 -3.2197742 5.3816015e-05 3.5662947e-05 3.8411019e-06 0.000121944 -3.2197742 0 1545100 -3.2197742 -3.2197742 -2.5584941e-07 5.8446136e-06 -1.7866693e-05 1.1254531e-05 -3.2197742 0 1545178 -3.2197742 -3.2197742 -5.1062816e-07 -3.5581473e-07 -6.5217065e-07 -5.2389909e-07 -3.2197742 0 Loop time of 11.0446 on 1 procs for 979 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 = -3.21938001179 -3.21977415643 -3.21977415643 Force two-norm initial, final = 0.0478489 1.32028e-09 Force max component initial, final = 0.0462766 9.41201e-10 Final line search alpha, max atom move = 1 9.41201e-10 Iterations, force evaluations = 979 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.028 | 10.028 | 10.028 | 0.0 | 90.80 Neigh | 0.019408 | 0.019408 | 0.019408 | 0.0 | 0.18 Comm | 0.26303 | 0.26303 | 0.26303 | 0.0 | 2.38 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.0023758 | 0.0023758 | 0.0023758 | 0.0 | 0.02 Other | | 0.7313 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545178 -3.2169166 -3.2169166 9.4946381 -0.56517419 -0.11953621 29.168625 -3.2169166 0 1545200 -3.2172046 -3.2172046 0.32052547 4.422198 -2.8796391 -0.58098254 -3.2172046 0 1545300 -3.2172414 -3.2172414 -0.66268567 -0.16344901 -0.31470673 -1.5099013 -3.2172414 0 1545400 -3.2172435 -3.2172435 0.07138233 -0.047429441 -0.028135706 0.28971214 -3.2172435 0 1545500 -3.217244 -3.217244 0.0041880454 0.044993712 0.078954298 -0.11138387 -3.217244 0 1545600 -3.2172441 -3.2172441 -0.0061512047 0.031055956 0.0081535806 -0.05766315 -3.2172441 0 1545700 -3.2172441 -3.2172441 -0.0036842046 -0.0052552641 -0.025954331 0.020156981 -3.2172441 0 1545800 -3.2172441 -3.2172441 0.0053238474 0.0063635394 0.017172331 -0.0075643287 -3.2172441 0 1545900 -3.2172441 -3.2172441 0.00013201671 5.5358103e-05 0.00021752585 0.00012316617 -3.2172441 0 1545917 -3.2172441 -3.2172441 0.00016082002 0.00041911662 0.00032666579 -0.00026332236 -3.2172441 0 Loop time of 8.33771 on 1 procs for 739 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 = -3.21691660689 -3.21724413587 -3.21724413587 Force two-norm initial, final = 0.0434836 9.06291e-07 Force max component initial, final = 0.0420987 6.0533e-07 Final line search alpha, max atom move = 1 6.0533e-07 Iterations, force evaluations = 739 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5493 | 7.5493 | 7.5493 | 0.0 | 90.54 Neigh | 0.0031157 | 0.0031157 | 0.0031157 | 0.0 | 0.04 Comm | 0.18945 | 0.18945 | 0.18945 | 0.0 | 2.27 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0018287 | 0.0018287 | 0.0018287 | 0.0 | 0.02 Other | | 0.5937 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24851 ave 24851 max 24851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24851 Ave neighs/atom = 214.233 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545917 -3.2148275 -3.2148275 8.2796691 -0.87141366 0.062982854 25.647438 -3.2148275 0 1546000 -3.2150809 -3.2150809 0.28369646 0.5036201 0.28643847 0.06103082 -3.2150809 0 1546100 -3.215083 -3.215083 0.15186723 0.34795312 0.12012793 -0.012479359 -3.215083 0 1546200 -3.2150831 -3.2150831 0.025635949 0.020994013 0.036240291 0.019673542 -3.2150831 0 1546300 -3.2150831 -3.2150831 0.0072015735 -0.00017396478 0.015508981 0.0062697049 -3.2150831 0 1546400 -3.2150832 -3.2150832 -0.0052689879 0.0018794701 -0.0080234866 -0.0096629472 -3.2150832 0 1546500 -3.2150832 -3.2150832 8.4833187e-05 -0.00011742402 0.0002837129 8.8210683e-05 -3.2150832 0 1546600 -3.2150832 -3.2150832 8.6088702e-07 1.5779607e-05 -3.4562735e-05 2.1365789e-05 -3.2150832 0 1546621 -3.2150832 -3.2150832 -3.3891276e-07 1.5587569e-06 -1.8507975e-06 -7.2469772e-07 -3.2150832 0 Loop time of 8.02402 on 1 procs for 704 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 = -3.21482753782 -3.2150831506 -3.2150831506 Force two-norm initial, final = 0.0382326 1.06164e-08 Force max component initial, final = 0.0370395 2.67421e-09 Final line search alpha, max atom move = 0.5 1.33711e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2593 | 7.2593 | 7.2593 | 0.0 | 90.47 Neigh | 0.023476 | 0.023476 | 0.023476 | 0.0 | 0.29 Comm | 0.20157 | 0.20157 | 0.20157 | 0.0 | 2.51 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0018573 | 0.0018573 | 0.0018573 | 0.0 | 0.02 Other | | 0.5375 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24811 ave 24811 max 24811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24811 Ave neighs/atom = 213.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546621 -3.2130918 -3.2130918 7.0130385 -0.99444364 0.14704795 21.886511 -3.2130918 0 1546700 -3.2132801 -3.2132801 0.059485521 0.31059371 -0.52535244 0.39321529 -3.2132801 0 1546800 -3.2132809 -3.2132809 0.093134576 0.036632086 0.12452889 0.11824275 -3.2132809 0 1546900 -3.213281 -3.213281 0.015400488 0.081810688 0.014292839 -0.049902063 -3.213281 0 1547000 -3.213281 -3.213281 -0.0028610669 -0.0041307682 -0.00091788212 -0.0035345504 -3.213281 0 1547100 -3.213281 -3.213281 -4.4651787e-05 -0.00082146718 -0.00058122692 0.0012687387 -3.213281 0 1547200 -3.213281 -3.213281 0.00012323961 0.00030032375 1.2727033e-05 5.6668032e-05 -3.213281 0 1547300 -3.213281 -3.213281 -4.7613968e-07 -9.0614807e-08 -6.169963e-07 -7.2080792e-07 -3.213281 0 1547327 -3.213281 -3.213281 -6.7285432e-10 1.9371146e-09 -1.4774713e-09 -2.4782063e-09 -3.213281 0 Loop time of 7.95193 on 1 procs for 706 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 = -3.2130918239 -3.21328099003 -3.21328099003 Force two-norm initial, final = 0.032632 2.46103e-10 Force max component initial, final = 0.0316259 5.83707e-11 Final line search alpha, max atom move = 0.5 2.91854e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1978 | 7.1978 | 7.1978 | 0.0 | 90.52 Neigh | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.27 Comm | 0.16631 | 0.16631 | 0.16631 | 0.0 | 2.09 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0017507 | 0.0017507 | 0.0017507 | 0.0 | 0.02 Other | | 0.564 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 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 : 1547327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547327 -3.2116815 -3.2116815 5.7898678 -0.96319127 0.18114884 18.151646 -3.2116815 0 1547400 -3.2118131 -3.2118131 -0.24439183 -0.34692321 -0.15164387 -0.23460841 -3.2118131 0 1547500 -3.2118137 -3.2118137 -0.06436729 -0.1095375 -0.0056163078 -0.077948063 -3.2118137 0 1547600 -3.2118138 -3.2118138 -0.024121357 -0.049824952 0.044400135 -0.066939254 -3.2118138 0 1547700 -3.2118138 -3.2118138 -0.00051866578 -0.0017068342 0.0020142255 -0.0018633886 -3.2118138 0 1547800 -3.2118138 -3.2118138 -9.504205e-05 0.0010224418 -0.0010369256 -0.00027064236 -3.2118138 0 1547900 -3.2118138 -3.2118138 -0.0025670579 0.00017545001 -0.005031104 -0.0028455198 -3.2118138 0 1548000 -3.2118138 -3.2118138 -4.4270898e-05 -4.9711104e-05 -4.0876173e-05 -4.2225418e-05 -3.2118138 0 1548033 -3.2118138 -3.2118138 1.0597971e-08 -2.0922586e-08 -3.2536866e-07 3.7808516e-07 -3.2118138 0 Loop time of 7.84705 on 1 procs for 706 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 = -3.21168149475 -3.21181381464 -3.21181381464 Force two-norm initial, final = 0.027068 2.76355e-08 Force max component initial, final = 0.0262422 6.84455e-09 Final line search alpha, max atom move = 0.5 3.42227e-09 Iterations, force evaluations = 706 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1487 | 7.1487 | 7.1487 | 0.0 | 91.10 Neigh | 0.03851 | 0.03851 | 0.03851 | 0.0 | 0.49 Comm | 0.2022 | 0.2022 | 0.2022 | 0.0 | 2.58 Output | 0.016531 | 0.016531 | 0.016531 | 0.0 | 0.21 Modify | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 0.02 Other | | 0.4395 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4736 ave 4736 max 4736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548033 -3.2105672 -3.2105672 4.6168549 -0.85783684 0.16380216 14.544599 -3.2105672 0 1548100 -3.2106522 -3.2106522 -0.29529153 -0.53848614 0.79691777 -1.1443062 -3.2106522 0 1548200 -3.2106537 -3.2106537 -0.0081536031 -0.055417932 0.013597372 0.017359751 -3.2106537 0 1548300 -3.2106537 -3.2106537 0.0037082251 0.009483044 -0.0036693515 0.0053109827 -3.2106537 0 1548388 -3.2106537 -3.2106537 -2.0289151e-07 2.5454282e-06 -8.1771987e-06 5.023096e-06 -3.2106537 0 Loop time of 4.01263 on 1 procs for 355 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 = -3.21056716852 -3.21065371763 -3.21065371763 Force two-norm initial, final = 0.0216927 2.79762e-07 Force max component initial, final = 0.0210365 5.15946e-08 Final line search alpha, max atom move = 0.5 2.57973e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6581 | 3.6581 | 3.6581 | 0.0 | 91.16 Neigh | 0.037269 | 0.037269 | 0.037269 | 0.0 | 0.93 Comm | 0.099928 | 0.099928 | 0.099928 | 0.0 | 2.49 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.02 Other | | 0.2164 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24827 ave 24827 max 24827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24827 Ave neighs/atom = 214.026 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548388 -3.2097235 -3.2097235 3.5230238 -0.68458632 0.13875344 11.114904 -3.2097235 0 1548400 -3.2097635 -3.2097635 0.17811345 -0.94296913 1.1594155 0.31789401 -3.2097635 0 1548500 -3.2097751 -3.2097751 -0.038086855 0.046599287 -0.098215033 -0.062644821 -3.2097751 0 1548600 -3.2097751 -3.2097751 -0.0027042653 0.0031971538 -0.0035349131 -0.0077750364 -3.2097751 0 1548700 -3.2097751 -3.2097751 -0.00046984058 0.00010576924 -0.00015141875 -0.0013638722 -3.2097751 0 1548759 -3.2097751 -3.2097751 2.627075e-05 7.9294576e-06 4.3290138e-05 2.7592653e-05 -3.2097751 0 Loop time of 4.11722 on 1 procs for 371 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.20972353809 -3.20977512041 -3.20977512041 Force two-norm initial, final = 0.0165783 7.95901e-08 Force max component initial, final = 0.0160817 6.26505e-08 Final line search alpha, max atom move = 0.5 3.13252e-08 Iterations, force evaluations = 371 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.695 | 3.695 | 3.695 | 0.0 | 89.74 Neigh | 0.019412 | 0.019412 | 0.019412 | 0.0 | 0.47 Comm | 0.13448 | 0.13448 | 0.13448 | 0.0 | 3.27 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.02 Other | | 0.2674 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 1548759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548759 -3.2091301 -3.2091301 2.4751998 -0.51384638 0.10201982 7.837426 -3.2091301 0 1548800 -3.209154 -3.209154 -0.39461694 -0.49845419 -0.90544865 0.22005203 -3.209154 0 1548900 -3.209156 -3.209156 -0.10259849 -0.17838273 -0.46794708 0.33853432 -3.209156 0 1549000 -3.2091563 -3.2091563 0.0028445707 -0.0038111617 -0.030599615 0.042944489 -3.2091563 0 1549100 -3.2091563 -3.2091563 0.0066282356 0.0047380762 -0.0039320107 0.019078641 -3.2091563 0 1549200 -3.2091563 -3.2091563 0.011028408 0.013360467 0.0018566947 0.017868061 -3.2091563 0 1549300 -3.2091563 -3.2091563 0.0069552231 0.004418006 0.0093305659 0.0071170975 -3.2091563 0 1549400 -3.2091563 -3.2091563 0.001654677 -0.002236293 0.0046686736 0.0025316503 -3.2091563 0 1549463 -3.2091563 -3.2091563 4.3086745e-05 0.00018288203 -0.00022226102 0.00016863923 -3.2091563 0 Loop time of 7.82529 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 = -3.20913009348 -3.20915631126 -3.20915631126 Force two-norm initial, final = 0.0116929 7.62776e-07 Force max component initial, final = 0.0113428 3.21729e-07 Final line search alpha, max atom move = 0.5 1.60864e-07 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0166 | 7.0166 | 7.0166 | 0.0 | 89.67 Neigh | 0.039705 | 0.039705 | 0.039705 | 0.0 | 0.51 Comm | 0.23549 | 0.23549 | 0.23549 | 0.0 | 3.01 Output | 0.016595 | 0.016595 | 0.016595 | 0.0 | 0.21 Modify | 0.0015917 | 0.0015917 | 0.0015917 | 0.0 | 0.02 Other | | 0.5153 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 1549463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549463 -3.2087711 -3.2087711 1.4923247 -0.31611885 0.062534986 4.730558 -3.2087711 0 1549500 -3.2087803 -3.2087803 0.060481255 0.11149339 0.1302994 -0.060349022 -3.2087803 0 1549600 -3.2087809 -3.2087809 0.04890156 0.049685876 0.065320078 0.031698727 -3.2087809 0 1549700 -3.2087809 -3.2087809 0.0012020434 0.0011029599 0.00082702283 0.0016761475 -3.2087809 0 1549800 -3.2087809 -3.2087809 0.00025163847 0.00014211253 4.8452157e-05 0.00056435073 -3.2087809 0 1549862 -3.2087809 -3.2087809 8.1983616e-06 -5.9552e-06 2.2353652e-05 8.1966327e-06 -3.2087809 0 Loop time of 4.48371 on 1 procs for 399 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.20877113343 -3.20878088996 -3.20878088996 Force two-norm initial, final = 0.00705902 4.06989e-08 Force max component initial, final = 0.00684774 3.23618e-08 Final line search alpha, max atom move = 0.5 1.61809e-08 Iterations, force evaluations = 399 795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1233 | 4.1233 | 4.1233 | 0.0 | 91.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085268 | 0.085268 | 0.085268 | 0.0 | 1.90 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.02 Other | | 0.2741 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24795 ave 24795 max 24795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24795 Ave neighs/atom = 213.75 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 : 1549862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549862 -3.2086375 -3.2086375 0.56388032 -0.11619582 0.021750256 1.7860865 -3.2086375 0 1549900 -3.2086388 -3.2086388 0.040675821 0.060484174 0.044812236 0.016731054 -3.2086388 0 1550000 -3.2086389 -3.2086389 0.0019074947 0.0014250128 0.0022066834 0.002090788 -3.2086389 0 1550100 -3.2086389 -3.2086389 0.00029404806 0.00033862445 0.00020246443 0.00034105529 -3.2086389 0 1550200 -3.2086389 -3.2086389 7.1747101e-06 4.3602582e-06 7.6588927e-06 9.5049794e-06 -3.2086389 0 1550218 -3.2086389 -3.2086389 8.2886529e-08 1.599784e-07 4.4513423e-08 4.4167762e-08 -3.2086389 0 Loop time of 3.9556 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 = -3.20863748799 -3.20863889546 -3.20863889546 Force two-norm initial, final = 0.00266417 5.44216e-09 Force max component initial, final = 0.00258578 1.59156e-09 Final line search alpha, max atom move = 0.5 7.9578e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5154 | 3.5154 | 3.5154 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16836 | 0.16836 | 0.16836 | 0.0 | 4.26 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.00 Modify | 0.021132 | 0.021132 | 0.021132 | 0.0 | 0.53 Other | | 0.2505 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24875 ave 24875 max 24875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24875 Ave neighs/atom = 214.44 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 : 1550218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550218 -3.2087259 -3.2087259 -0.34349649 0.076229977 -0.019687302 -1.0870321 -3.2087259 0 1550300 -3.2087264 -3.2087264 -0.038414681 -0.025200636 -0.063547809 -0.026495598 -3.2087264 0 1550400 -3.2087264 -3.2087264 -0.014486408 -0.010539511 -0.030341515 -0.0025781999 -3.2087264 0 1550500 -3.2087264 -3.2087264 -0.00058167286 -0.00508528 0.0010855449 0.0022547165 -3.2087264 0 1550600 -3.2087264 -3.2087264 -0.0034416521 -0.00087509348 0.00022226229 -0.0096721251 -3.2087264 0 1550700 -3.2087264 -3.2087264 0.0001726641 0.00044974537 0.00021019333 -0.00014194641 -3.2087264 0 1550800 -3.2087264 -3.2087264 2.1005937e-05 1.2448006e-06 1.7879065e-05 4.3893947e-05 -3.2087264 0 1550900 -3.2087264 -3.2087264 -6.8968545e-06 -8.8911564e-06 -1.2138999e-05 3.3959229e-07 -3.2087264 0 1550924 -3.2087264 -3.2087264 -1.1458302e-09 -1.8316707e-07 1.112767e-07 6.8452876e-08 -3.2087264 0 Loop time of 7.84453 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 = -3.20872587232 -3.208726403 -3.208726403 Force two-norm initial, final = 0.00162209 3.1568e-09 Force max component initial, final = 0.00157381 7.83464e-10 Final line search alpha, max atom move = 0.5 3.91732e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2153 | 7.2153 | 7.2153 | 0.0 | 91.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17816 | 0.17816 | 0.17816 | 0.0 | 2.27 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0016835 | 0.0016835 | 0.0016835 | 0.0 | 0.02 Other | | 0.4491 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550924 -3.2090388 -3.2090388 -1.2334292 0.25713045 -0.060555277 -3.8968627 -3.2090388 0 1551000 -3.2090455 -3.2090455 -0.13439533 -0.22970372 0.0020448554 -0.17552713 -3.2090455 0 1551100 -3.2090457 -3.2090457 -0.013188715 -0.0073661799 -0.017649835 -0.01455013 -3.2090457 0 1551200 -3.2090457 -3.2090457 -0.0036215313 -0.0044525031 0.0024362673 -0.0088483583 -3.2090457 0 1551300 -3.2090457 -3.2090457 0.0033190684 0.0073796716 0.006104236 -0.0035267025 -3.2090457 0 1551400 -3.2090457 -3.2090457 -0.00049574793 -0.0017865583 -0.002707609 0.0030069236 -3.2090457 0 1551500 -3.2090457 -3.2090457 -0.00015274234 0.00013947979 0.00058970909 -0.0011874159 -3.2090457 0 1551600 -3.2090457 -3.2090457 5.3228353e-06 -1.4118581e-07 -3.1100433e-06 1.9219735e-05 -3.2090457 0 1551631 -3.2090457 -3.2090457 4.044853e-07 6.3523435e-07 3.4461225e-08 5.4376033e-07 -3.2090457 0 Loop time of 7.97496 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 = -3.20903880965 -3.20904574731 -3.20904574731 Force two-norm initial, final = 0.00581325 1.33581e-08 Force max component initial, final = 0.00564173 2.97197e-09 Final line search alpha, max atom move = 0.5 1.48598e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2169 | 7.2169 | 7.2169 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18357 | 0.18357 | 0.18357 | 0.0 | 2.30 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.0018358 | 0.0018358 | 0.0018358 | 0.0 | 0.02 Other | | 0.5724 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24843 ave 24843 max 24843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24843 Ave neighs/atom = 214.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551631 -3.209585 -3.209585 -2.1125299 0.40277455 -0.099313364 -6.6410508 -3.209585 0 1551700 -3.2096048 -3.2096048 0.21533388 0.19190839 0.33426675 0.11982649 -3.2096048 0 1551800 -3.2096057 -3.2096057 0.19395026 0.14040682 0.23465763 0.20678634 -3.2096057 0 1551900 -3.2096057 -3.2096057 0.021645753 0.00615138 0.022125312 0.036660568 -3.2096057 0 1552000 -3.2096057 -3.2096057 -0.012053641 -0.013658047 -0.0062662083 -0.016236668 -3.2096057 0 1552100 -3.2096057 -3.2096057 0.0011154631 0.0012228366 0.0016806172 0.00044293531 -3.2096057 0 1552200 -3.2096057 -3.2096057 -0.00017280653 -0.00091392964 0.0010382995 -0.00064278946 -3.2096057 0 1552300 -3.2096057 -3.2096057 -7.2755261e-05 6.6657279e-06 -0.00011929284 -0.00010563868 -3.2096057 0 1552337 -3.2096057 -3.2096057 3.8710167e-09 -9.2099775e-07 -3.573116e-07 1.2899224e-06 -3.2096057 0 Loop time of 7.92135 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 = -3.2095849907 -3.2096057106 -3.2096057106 Force two-norm initial, final = 0.00990657 1.40727e-08 Force max component initial, final = 0.00961363 2.79521e-09 Final line search alpha, max atom move = 0.5 1.39761e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2124 | 7.2124 | 7.2124 | 0.0 | 91.05 Neigh | 0.0015643 | 0.0015643 | 0.0015643 | 0.0 | 0.02 Comm | 0.15056 | 0.15056 | 0.15056 | 0.0 | 1.90 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0018027 | 0.0018027 | 0.0018027 | 0.0 | 0.02 Other | | 0.5548 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552337 -3.2103789 -3.2103789 -2.991038 0.56121176 -0.13415614 -9.4001696 -3.2103789 0 1552400 -3.2104201 -3.2104201 0.030512723 -0.082234147 0.025069482 0.14870283 -3.2104201 0 1552500 -3.210421 -3.210421 -0.11524725 -0.15634984 -0.17829032 -0.011101586 -3.210421 0 1552600 -3.210421 -3.210421 -0.004662948 -0.0020643522 -0.0021718027 -0.0097526891 -3.210421 0 1552700 -3.210421 -3.210421 -0.0038107882 0.0018429239 -0.0048778597 -0.0083974288 -3.210421 0 1552800 -3.210421 -3.210421 0.00025734634 0.00032646676 0.00056837674 -0.00012280448 -3.210421 0 1552900 -3.210421 -3.210421 0.00011829946 -7.4432309e-05 0.00011154321 0.00031778748 -3.210421 0 1552988 -3.210421 -3.210421 8.5118897e-06 1.1898735e-05 -4.0984963e-06 1.773543e-05 -3.210421 0 Loop time of 7.36251 on 1 procs for 651 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 = -3.21037894179 -3.21042099413 -3.21042099413 Force two-norm initial, final = 0.0140219 3.17211e-08 Force max component initial, final = 0.0136052 2.56688e-08 Final line search alpha, max atom move = 1 2.56688e-08 Iterations, force evaluations = 651 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6945 | 6.6945 | 6.6945 | 0.0 | 90.93 Neigh | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.02 Comm | 0.24816 | 0.24816 | 0.24816 | 0.0 | 3.37 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.017917 | 0.017917 | 0.017917 | 0.0 | 0.24 Other | | 0.4001 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552988 -3.2114403 -3.2114403 -3.899842 0.65329748 -0.16422694 -12.188596 -3.2114403 0 1553000 -3.2114979 -3.2114979 1.204702 5.1092076 -1.6364426 0.14134084 -3.2114979 0 1553100 -3.2115102 -3.2115102 0.14799081 0.20039848 -0.03994573 0.28351968 -3.2115102 0 1553200 -3.2115111 -3.2115111 0.077159171 0.29866494 0.025438055 -0.092625482 -3.2115111 0 1553300 -3.2115116 -3.2115116 0.17061991 0.25604902 0.097713605 0.15809711 -3.2115116 0 1553400 -3.2115119 -3.2115119 -0.024664748 -0.012436118 -0.019675308 -0.041882817 -3.2115119 0 1553500 -3.2115119 -3.2115119 0.004637396 0.0022760293 0.0067502539 0.0048859049 -3.2115119 0 1553600 -3.2115119 -3.2115119 -0.0055675186 -0.0092854555 -0.0024340023 -0.0049830981 -3.2115119 0 1553700 -3.2115119 -3.2115119 8.5705549e-05 -0.0006309318 -0.00026574496 0.0011537934 -3.2115119 0 1553729 -3.2115119 -3.2115119 -3.4600622e-06 1.4908098e-05 3.791222e-06 -2.9079507e-05 -3.2115119 0 Loop time of 8.2585 on 1 procs for 741 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.21144026277 -3.21151190094 -3.21151190094 Force two-norm initial, final = 0.0181756 2.42074e-07 Force max component initial, final = 0.0176364 5.64347e-08 Final line search alpha, max atom move = 0.5 2.82174e-08 Iterations, force evaluations = 741 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3994 | 7.3994 | 7.3994 | 0.0 | 89.60 Neigh | 0.017864 | 0.017864 | 0.017864 | 0.0 | 0.22 Comm | 0.20572 | 0.20572 | 0.20572 | 0.0 | 2.49 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.0017805 | 0.0017805 | 0.0017805 | 0.0 | 0.02 Other | | 0.6334 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24859 ave 24859 max 24859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24859 Ave neighs/atom = 214.302 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553729 -3.2127935 -3.2127935 -4.8132081 0.73166364 -0.18051786 -14.99077 -3.2127935 0 1553800 -3.2128999 -3.2128999 0.10227724 -0.473585 0.28856497 0.49185176 -3.2128999 0 1553900 -3.212902 -3.212902 0.039142262 -0.093197099 0.079595325 0.13102856 -3.212902 0 1554000 -3.2129029 -3.2129029 0.026069296 0.14919244 -0.026240957 -0.044743601 -3.2129029 0 1554100 -3.2129032 -3.2129032 -0.097670174 0.0061290897 -0.1745677 -0.12457191 -3.2129032 0 1554200 -3.2129033 -3.2129033 0.028054018 0.017310685 0.048474321 0.018377048 -3.2129033 0 1554300 -3.2129033 -3.2129033 -0.0021274639 0.0012895791 -0.0062094756 -0.0014624953 -3.2129033 0 1554400 -3.2129033 -3.2129033 -0.0019077507 0.0022851964 -0.0025262001 -0.0054822484 -3.2129033 0 1554500 -3.2129033 -3.2129033 -0.0004723655 -0.00095762375 -0.00027020011 -0.00018927264 -3.2129033 0 1554538 -3.2129033 -3.2129033 0.00032925373 -0.00033512218 0.00058540258 0.00073748079 -3.2129033 0 Loop time of 9.03351 on 1 procs for 809 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.21279347411 -3.21290328687 -3.21290328687 Force two-norm initial, final = 0.0223503 1.45524e-06 Force max component initial, final = 0.0216838 1.06673e-06 Final line search alpha, max atom move = 1 1.06673e-06 Iterations, force evaluations = 809 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1654 | 8.1654 | 8.1654 | 0.0 | 90.39 Neigh | 0.01782 | 0.01782 | 0.01782 | 0.0 | 0.20 Comm | 0.19303 | 0.19303 | 0.19303 | 0.0 | 2.14 Output | 0.016612 | 0.016612 | 0.016612 | 0.0 | 0.18 Modify | 0.018218 | 0.018218 | 0.018218 | 0.0 | 0.20 Other | | 0.6225 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24883 ave 24883 max 24883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24883 Ave neighs/atom = 214.509 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554538 -3.2144659 -3.2144659 -5.7707054 0.72252973 -0.18729598 -17.84735 -3.2144659 0 1554600 -3.2146134 -3.2146134 0.21236211 -0.069349285 0.55276746 0.15366816 -3.2146134 0 1554700 -3.2146214 -3.2146214 -0.13326716 -0.11862429 -0.11132142 -0.16985578 -3.2146214 0 1554800 -3.2146226 -3.2146226 0.17319799 0.22774681 0.066528269 0.22531889 -3.2146226 0 1554900 -3.2146227 -3.2146227 -0.054936521 -0.14926926 0.01026128 -0.025801587 -3.2146227 0 1555000 -3.2146227 -3.2146227 0.0083477052 8.2205556e-05 0.012270621 0.012690289 -3.2146227 0 1555100 -3.2146227 -3.2146227 0.002480354 0.0040376035 0.0013897245 0.002013734 -3.2146227 0 1555200 -3.2146227 -3.2146227 1.7837898e-05 8.8070239e-05 -3.852185e-05 3.9653059e-06 -3.2146227 0 1555244 -3.2146227 -3.2146227 2.4461938e-08 9.6409937e-08 1.5707145e-07 -1.8009557e-07 -3.2146227 0 Loop time of 7.8918 on 1 procs for 706 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 = -3.21446594163 -3.21462274097 -3.21462274097 Force two-norm initial, final = 0.0265992 2.54792e-08 Force max component initial, final = 0.0258051 4.71609e-09 Final line search alpha, max atom move = 0.5 2.35804e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1237 | 7.1237 | 7.1237 | 0.0 | 90.27 Neigh | 0.020923 | 0.020923 | 0.020923 | 0.0 | 0.27 Comm | 0.16721 | 0.16721 | 0.16721 | 0.0 | 2.12 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.017882 | 0.017882 | 0.017882 | 0.0 | 0.23 Other | | 0.5618 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24899 ave 24899 max 24899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24899 Ave neighs/atom = 214.647 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 : 1555244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555244 -3.216484 -3.216484 -6.6991745 0.6344931 -0.13374381 -20.598273 -3.216484 0 1555300 -3.2166878 -3.2166878 0.59590062 0.0017960735 1.0943602 0.69154556 -3.2166878 0 1555400 -3.2166928 -3.2166928 -0.065816498 -0.27776521 -0.037775499 0.11809121 -3.2166928 0 1555500 -3.2166942 -3.2166942 -0.2093759 -0.20358821 -0.23058345 -0.19395605 -3.2166942 0 1555600 -3.216695 -3.216695 0.05187139 -0.18806652 0.62384486 -0.28016418 -3.216695 0 1555700 -3.2166954 -3.2166954 -0.013656232 -0.011627199 -0.018041816 -0.011299681 -3.2166954 0 1555800 -3.2166955 -3.2166955 0.006060772 -0.00062329575 0.0011443834 0.017661228 -3.2166955 0 1555900 -3.2166955 -3.2166955 -0.00034166469 0.00035000992 0.00046531056 -0.0018403146 -3.2166955 0 1555950 -3.2166955 -3.2166955 -3.7907994e-07 1.0071708e-06 -3.3353222e-06 1.1909115e-06 -3.2166955 0 Loop time of 7.87709 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 = -3.21648399051 -3.2166954531 -3.2166954531 Force two-norm initial, final = 0.0306943 1.87965e-07 Force max component initial, final = 0.0297681 3.59509e-08 Final line search alpha, max atom move = 0.5 1.79754e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1645 | 7.1645 | 7.1645 | 0.0 | 90.95 Neigh | 0.0046611 | 0.0046611 | 0.0046611 | 0.0 | 0.06 Comm | 0.11744 | 0.11744 | 0.11744 | 0.0 | 1.49 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0016592 | 0.0016592 | 0.0016592 | 0.0 | 0.02 Other | | 0.5886 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1555950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555950 -3.2188649 -3.2188649 -7.5993301 0.40692022 -0.023622369 -23.181288 -3.2188649 0 1556000 -3.2191251 -3.2191251 -0.085909953 -2.1123498 1.5683796 0.28624036 -3.2191251 0 1556100 -3.2191351 -3.2191351 0.11460798 0.1099561 0.13488498 0.098982851 -3.2191351 0 1556200 -3.2191357 -3.2191357 -0.017680716 -0.16439479 0.11054555 0.00080708347 -3.2191357 0 1556300 -3.2191358 -3.2191358 0.018829664 0.052250087 -0.07819674 0.082435645 -3.2191358 0 1556400 -3.2191358 -3.2191358 -8.9954413e-05 -0.0034691932 0.0022835286 0.0009158014 -3.2191358 0 1556500 -3.2191358 -3.2191358 0.0005284332 -0.00066035084 0.0014878038 0.00075784661 -3.2191358 0 1556600 -3.2191358 -3.2191358 0.00050251883 2.6164755e-05 0.00093843855 0.00054295319 -3.2191358 0 1556657 -3.2191358 -3.2191358 -9.678247e-10 7.0405631e-08 -2.2401678e-07 1.5070768e-07 -3.2191358 0 Loop time of 7.8946 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 = -3.21886493016 -3.21913583146 -3.21913583146 Force two-norm initial, final = 0.0345416 2.18524e-08 Force max component initial, final = 0.0334826 4.64125e-09 Final line search alpha, max atom move = 0.5 2.32062e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0758 | 7.0758 | 7.0758 | 0.0 | 89.63 Neigh | 0.023163 | 0.023163 | 0.023163 | 0.0 | 0.29 Comm | 0.13497 | 0.13497 | 0.13497 | 0.0 | 1.71 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0017548 | 0.0017548 | 0.0017548 | 0.0 | 0.02 Other | | 0.6587 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1556657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556657 -3.2216041 -3.2216041 -8.4002681 -0.0072138715 0.19296614 -25.386557 -3.2216041 0 1556700 -3.2219186 -3.2219186 0.06613765 -2.4868979 -0.4427542 3.1280651 -3.2219186 0 1556800 -3.2219321 -3.2219321 -0.065116248 0.0045140582 -0.1538705 -0.045992301 -3.2219321 0 1556900 -3.2219322 -3.2219322 -0.12679346 -0.10635929 -0.14229627 -0.13172484 -3.2219322 0 1557000 -3.2219323 -3.2219323 -0.0049692136 -0.0080162636 0.00015538249 -0.0070467597 -3.2219323 0 1557100 -3.2219323 -3.2219323 -7.2486133e-05 6.5305444e-05 -0.00020090506 -8.1858783e-05 -3.2219323 0 1557200 -3.2219323 -3.2219323 -0.00024555481 -0.00013083354 -0.0002629249 -0.00034290599 -3.2219323 0 1557300 -3.2219323 -3.2219323 -4.1094843e-05 -9.1625739e-05 -1.8587155e-05 -1.3071634e-05 -3.2219323 0 1557400 -3.2219323 -3.2219323 -5.9796731e-07 -5.4298286e-07 8.6026664e-07 -2.1111857e-06 -3.2219323 0 1557500 -3.2219323 -3.2219323 1.278497e-08 9.1527925e-09 2.8188162e-08 1.0139557e-09 -3.2219323 0 1557506 -3.2219323 -3.2219323 -8.639594e-09 -3.3337522e-09 -6.5490706e-09 -1.6035959e-08 -3.2219323 0 Loop time of 9.53244 on 1 procs for 849 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 = -3.22160411487 -3.221932301 -3.221932301 Force two-norm initial, final = 0.0378364 2.63694e-11 Force max component initial, final = 0.0366456 2.31486e-11 Final line search alpha, max atom move = 1 2.31486e-11 Iterations, force evaluations = 849 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5317 | 8.5317 | 8.5317 | 0.0 | 89.50 Neigh | 0.0077248 | 0.0077248 | 0.0077248 | 0.0 | 0.08 Comm | 0.17675 | 0.17675 | 0.17675 | 0.0 | 1.85 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0022237 | 0.0022237 | 0.0022237 | 0.0 | 0.02 Other | | 0.8136 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24907 ave 24907 max 24907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24907 Ave neighs/atom = 214.716 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 : 1557506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557506 -3.2246529 -3.2246529 -8.989827 -0.66917079 0.57453742 -26.874848 -3.2246529 0 1557600 -3.2250194 -3.2250194 -0.45840221 0.10360045 -0.68531795 -0.79348913 -3.2250194 0 1557700 -3.2250224 -3.2250224 0.0081931158 0.17086375 -0.10446085 -0.041823549 -3.2250224 0 1557800 -3.2250232 -3.2250232 0.13274922 0.15669463 0.016992131 0.22456091 -3.2250232 0 1557900 -3.2250236 -3.2250236 -0.043902302 -0.032843476 -0.051780366 -0.047083064 -3.2250236 0 1558000 -3.2250236 -3.2250236 -0.010791768 0.0027532811 -0.017087291 -0.018041294 -3.2250236 0 1558100 -3.2250236 -3.2250236 -0.0052892819 0.0012000337 -0.010130257 -0.0069376223 -3.2250236 0 1558200 -3.2250236 -3.2250236 -6.6076537e-05 6.8291279e-05 0.00011590055 -0.00038242144 -3.2250236 0 1558300 -3.2250236 -3.2250236 -1.0596852e-05 -8.418527e-06 -1.4358697e-05 -9.0133332e-06 -3.2250236 0 1558400 -3.2250236 -3.2250236 -1.2881786e-08 -1.8544619e-09 8.4661927e-08 -1.2145282e-07 -3.2250236 0 1558490 -3.2250236 -3.2250236 3.3740554e-09 5.790309e-09 2.536479e-09 1.7953783e-09 -3.2250236 0 Loop time of 11.0047 on 1 procs for 984 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2246529383 -3.22502362792 -3.22502362792 Force two-norm initial, final = 0.0400917 1.0057e-11 Force max component initial, final = 0.0387691 8.34651e-12 Final line search alpha, max atom move = 1 8.34651e-12 Iterations, force evaluations = 984 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7205 | 9.7205 | 9.7205 | 0.0 | 88.33 Neigh | 0.1248 | 0.1248 | 0.1248 | 0.0 | 1.13 Comm | 0.24788 | 0.24788 | 0.24788 | 0.0 | 2.25 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0024283 | 0.0024283 | 0.0024283 | 0.0 | 0.02 Other | | 0.9088 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24955 ave 24955 max 24955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24955 Ave neighs/atom = 215.129 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558490 -3.2278884 -3.2278884 -9.1961228 -1.6317625 1.1954721 -27.152078 -3.2278884 0 1558500 -3.2281561 -3.2281561 -4.0859134 -5.6334889 -3.2653969 -3.3588544 -3.2281561 0 1558600 -3.2282574 -3.2282574 1.005063 1.2103432 0.93233322 0.87251244 -3.2282574 0 1558700 -3.2282651 -3.2282651 0.31463246 0.2542003 0.17457848 0.51511862 -3.2282651 0 1558800 -3.228267 -3.228267 -0.24033257 -0.44222506 -0.22598333 -0.052789332 -3.228267 0 1558900 -3.2282684 -3.2282684 0.032205086 0.10222819 -0.033613359 0.028000428 -3.2282684 0 1559000 -3.2282684 -3.2282684 -0.0011762643 0.0029456714 -0.004250697 -0.0022237673 -3.2282684 0 1559100 -3.2282684 -3.2282684 -2.3517608e-06 1.2970288e-05 -1.6419434e-05 -3.6061364e-06 -3.2282684 0 1559194 -3.2282684 -3.2282684 -1.4444893e-06 -6.2134164e-07 4.1621175e-07 -4.1283379e-06 -3.2282684 0 Loop time of 7.94611 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 = -3.22788843692 -3.22826843768 -3.22826843768 Force two-norm initial, final = 0.0406121 8.95024e-09 Force max component initial, final = 0.0391434 5.95211e-09 Final line search alpha, max atom move = 0.5 2.97605e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1067 | 7.1067 | 7.1067 | 0.0 | 89.44 Neigh | 0.059865 | 0.059865 | 0.059865 | 0.0 | 0.75 Comm | 0.18447 | 0.18447 | 0.18447 | 0.0 | 2.32 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 0.02 Other | | 0.5931 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24939 ave 24939 max 24939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24939 Ave neighs/atom = 214.991 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 : 1559194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559194 -3.2310828 -3.2310828 -8.7950246 -2.9013739 2.127491 -25.611191 -3.2310828 0 1559200 -3.23131 -3.23131 -1.6141776 -2.0918259 -1.2524097 -1.4982973 -3.23131 0 1559300 -3.2314171 -3.2314171 -0.045693299 0.50204011 -0.12432086 -0.51479915 -3.2314171 0 1559400 -3.2314204 -3.2314204 -0.093564399 -0.067569098 0.041783262 -0.25490736 -3.2314204 0 1559500 -3.2314205 -3.2314205 -0.10125265 -0.058722199 -0.10066114 -0.14437461 -3.2314205 0 1559600 -3.2314206 -3.2314206 -0.013323531 -0.064834315 0.040660851 -0.015797129 -3.2314206 0 1559700 -3.2314206 -3.2314206 0.020718853 0.034836845 0.0070852942 0.020234419 -3.2314206 0 1559800 -3.2314206 -3.2314206 -0.00013044897 -0.0041283826 0.0039190385 -0.00018200278 -3.2314206 0 1559900 -3.2314206 -3.2314206 -3.3431712e-05 -0.00012053636 -3.6947995e-05 5.7189223e-05 -3.2314206 0 1560000 -3.2314206 -3.2314206 -0.00025087525 -0.00018494104 -0.00020532644 -0.00036235827 -3.2314206 0 1560100 -3.2314206 -3.2314206 -7.6327494e-05 -7.3120366e-05 6.0072034e-05 -0.00021593415 -3.2314206 0 1560200 -3.2314206 -3.2314206 -2.5656083e-06 -6.540227e-06 -2.8004509e-05 2.6847911e-05 -3.2314206 0 1560251 -3.2314206 -3.2314206 -1.3945909e-08 1.8112739e-06 -1.9129887e-06 5.9877168e-08 -3.2314206 0 Loop time of 11.829 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 = -3.23108277422 -3.23142059505 -3.23142059505 Force two-norm initial, final = 0.0385829 1.6914e-08 Force max component initial, final = 0.0368989 3.15247e-09 Final line search alpha, max atom move = 0.5 1.57623e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.792 | 10.792 | 10.792 | 0.0 | 91.24 Neigh | 0.0076571 | 0.0076571 | 0.0076571 | 0.0 | 0.06 Comm | 0.30397 | 0.30397 | 0.30397 | 0.0 | 2.57 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.00 Modify | 0.018867 | 0.018867 | 0.018867 | 0.0 | 0.16 Other | | 0.7058 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24964 ave 24964 max 24964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24964 Ave neighs/atom = 215.207 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 : 1560251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560251 -3.2338991 -3.2338991 -7.5706884 -4.3798701 3.393476 -21.725671 -3.2338991 0 1560300 -3.2341294 -3.2341294 -0.19048437 -0.083710005 -0.46458018 -0.023162906 -3.2341294 0 1560400 -3.2341394 -3.2341394 -0.12689768 -0.36977708 -0.15489556 0.1439796 -3.2341394 0 1560500 -3.2341399 -3.2341399 -0.12226183 -0.07516027 -0.13750321 -0.15412201 -3.2341399 0 1560600 -3.23414 -3.23414 -0.0017894054 0.0022423689 0.032348741 -0.039959326 -3.23414 0 1560700 -3.2341401 -3.2341401 -0.012961432 -0.012449995 -0.014664845 -0.011769457 -3.2341401 0 1560800 -3.2341401 -3.2341401 0.00067686395 0.0012754487 0.00013326176 0.00062188143 -3.2341401 0 1560900 -3.2341401 -3.2341401 -9.0048036e-06 -1.4910505e-05 -3.640391e-06 -8.4635149e-06 -3.2341401 0 1561000 -3.2341401 -3.2341401 5.9105345e-06 2.4088358e-05 -8.0217165e-06 1.6649616e-06 -3.2341401 0 1561100 -3.2341401 -3.2341401 3.4571822e-07 -3.2016188e-07 4.381121e-07 9.1920443e-07 -3.2341401 0 1561191 -3.2341401 -3.2341401 -2.6592006e-07 2.5733546e-07 -3.0523749e-07 -7.4985816e-07 -3.2341401 0 Loop time of 10.6265 on 1 procs for 940 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 = -3.23389913428 -3.23414008298 -3.23414008298 Force two-norm initial, final = 0.0334213 1.24275e-09 Force max component initial, final = 0.0312835 1.07989e-09 Final line search alpha, max atom move = 1 1.07989e-09 Iterations, force evaluations = 940 1877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4087 | 9.4087 | 9.4087 | 0.0 | 88.54 Neigh | 0.044807 | 0.044807 | 0.044807 | 0.0 | 0.42 Comm | 0.32899 | 0.32899 | 0.32899 | 0.0 | 3.10 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0023053 | 0.0023053 | 0.0023053 | 0.0 | 0.02 Other | | 0.8412 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24964 ave 24964 max 24964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24964 Ave neighs/atom = 215.207 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561191 -3.2359571 -3.2359571 -5.4753025 -5.8251656 4.8807826 -15.481525 -3.2359571 0 1561200 -3.23604 -3.23604 -1.0356561 0.1119206 -0.37081403 -2.8480748 -3.23604 0 1561300 -3.236077 -3.236077 -0.16035347 -0.053406932 -0.044732421 -0.38292104 -3.236077 0 1561400 -3.2360775 -3.2360775 0.0055988529 0.032079831 0.0010121418 -0.016295415 -3.2360775 0 1561500 -3.2360775 -3.2360775 0.015709147 0.064462304 0.033434951 -0.050769813 -3.2360775 0 1561600 -3.2360775 -3.2360775 0.0036153687 0.0012456798 0.016753545 -0.0071531191 -3.2360775 0 1561700 -3.2360776 -3.2360776 -0.0012910083 -0.00059278655 -0.0020276847 -0.0012525537 -3.2360776 0 1561800 -3.2360776 -3.2360776 5.1735941e-06 -9.2090433e-05 4.7324405e-05 6.028681e-05 -3.2360776 0 1561896 -3.2360776 -3.2360776 -1.4478195e-06 1.6257357e-05 -7.4803005e-06 -1.3120515e-05 -3.2360776 0 Loop time of 7.96329 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 = -3.23595708406 -3.23607755028 -3.23607755028 Force two-norm initial, final = 0.0255929 4.05037e-08 Force max component initial, final = 0.0222826 2.33947e-08 Final line search alpha, max atom move = 0.5 1.16974e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0609 | 7.0609 | 7.0609 | 0.0 | 88.67 Neigh | 0.039899 | 0.039899 | 0.039899 | 0.0 | 0.50 Comm | 0.23403 | 0.23403 | 0.23403 | 0.0 | 2.94 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.0017982 | 0.0017982 | 0.0017982 | 0.0 | 0.02 Other | | 0.6264 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25033 ave 25033 max 25033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25033 Ave neighs/atom = 215.802 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561896 -3.236988 -3.236988 -2.7149016 -6.8838387 6.3038438 -7.56471 -3.236988 0 1561900 -3.2370082 -3.2370082 -2.8857403 -6.3851606 0.68203299 -2.9540931 -3.2370082 0 1562000 -3.2370179 -3.2370179 0.038649053 0.033814734 -0.1020338 0.18416623 -3.2370179 0 1562100 -3.2370181 -3.2370181 -0.00058371976 -0.048665756 0.026246171 0.020668426 -3.2370181 0 1562200 -3.2370181 -3.2370181 0.0003107371 -0.027427438 0.017323794 0.011035855 -3.2370181 0 1562300 -3.2370181 -3.2370181 -0.0016548265 0.0017329288 0.0012887718 -0.00798618 -3.2370181 0 1562400 -3.2370181 -3.2370181 0.0002845515 -0.0001646507 -0.00015095537 0.0011692606 -3.2370181 0 1562500 -3.2370181 -3.2370181 -7.75782e-05 1.090988e-05 3.4446094e-05 -0.00027809058 -3.2370181 0 1562600 -3.2370181 -3.2370181 -4.0575183e-06 -1.1512184e-06 -1.5448648e-07 -1.086685e-05 -3.2370181 0 Loop time of 7.91903 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 = linesearch alpha is zero Energy initial, next-to-last, final = -3.23698803778 -3.23701810221 -3.23701810221 Force two-norm initial, final = 0.0175606 3.97363e-08 Force max component initial, final = 0.0108847 1.5637e-08 Final line search alpha, max atom move = 0.5 7.81849e-09 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2658 | 7.2658 | 7.2658 | 0.0 | 91.75 Neigh | 0.017875 | 0.017875 | 0.017875 | 0.0 | 0.23 Comm | 0.18279 | 0.18279 | 0.18279 | 0.0 | 2.31 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0018036 | 0.0018036 | 0.0018036 | 0.0 | 0.02 Other | | 0.4505 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.511 | 4.511 | 4.511 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562600 -3.2369826 -3.2369826 0.10904489 -7.2643954 7.2999797 0.29155033 -3.2369826 0 1562700 -3.2369855 -3.2369855 -0.00089787606 -0.0063997247 -0.0038136913 0.0075197877 -3.2369855 0 1562800 -3.2369855 -3.2369855 0.0013620271 -0.0011426655 0.0028995371 0.0023292096 -3.2369855 0 1562900 -3.2369855 -3.2369855 0.00031279634 0.00019702591 0.00045930422 0.0002820589 -3.2369855 0 1562976 -3.2369855 -3.2369855 3.5315229e-07 2.3602182e-05 -8.5624916e-06 -1.3980234e-05 -3.2369855 0 Loop time of 4.24464 on 1 procs for 376 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 = -3.23698260106 -3.23698551929 -3.23698551929 Force two-norm initial, final = 0.0148229 8.90484e-08 Force max component initial, final = 0.0105024 3.39656e-08 Final line search alpha, max atom move = 0.5 1.69828e-08 Iterations, force evaluations = 376 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9176 | 3.9176 | 3.9176 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053156 | 0.053156 | 0.053156 | 0.0 | 1.25 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.02 Other | | 0.2728 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25079 ave 25079 max 25079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25079 Ave neighs/atom = 216.198 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 4:44:41 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 Created orthogonal box = (0 0 0) to (5.26587 3.04025 143.976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.02115 6.0805 7.44706 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 2 1 29 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -3.1787084 -3.1787084 154.93828 -18.279121 -18.279121 501.3731 -3.1787084 0 100 -3.2224624 -3.2224624 0.6268266 2.3922643 2.0352741 -2.5470586 -3.2224624 0 200 -3.2227533 -3.2227533 0.62313327 0.49749869 -0.70066178 2.0725629 -3.2227533 0 300 -3.2228504 -3.2228504 -0.10823451 -0.10894169 -0.15263971 -0.063122124 -3.2228504 0 400 -3.2228514 -3.2228514 0.22549749 0.30959922 0.14866069 0.21823256 -3.2228514 0 500 -3.2228515 -3.2228515 0.010573975 0.007993387 0.015362587 0.00836595 -3.2228515 0 600 -3.2290709 -3.2290709 16.972317 44.204937 -11.307373 18.019387 -3.2290709 0 700 -3.2334956 -3.2334956 6.1437033 13.529018 12.832159 -7.9300665 -3.2334956 0 800 -3.2349654 -3.2349654 -3.4961255 -1.1793529 -2.8371446 -6.4718789 -3.2349654 0 900 -3.2357731 -3.2357731 -0.65496431 0.78970636 -4.5684812 1.8138819 -3.2357731 0 1000 -3.2359821 -3.2359821 1.0379905 1.2440166 -0.4961973 2.366152 -3.2359821 0 1100 -3.2360877 -3.2360877 2.8161954 4.1110136 0.45114079 3.8864318 -3.2360877 0 1200 -3.2361394 -3.2361394 -2.5589837 -0.038330207 -2.8020426 -4.8365782 -3.2361394 0 1300 -3.2362288 -3.2362288 -1.2531486 -2.4996366 0.15788045 -1.4176898 -3.2362288 0 1400 -3.2362587 -3.2362587 -0.29655084 0.18087436 -1.2464157 0.17588878 -3.2362587 0 1500 -3.2362818 -3.2362818 0.48469326 0.71294954 -0.16254889 0.90367914 -3.2362818 0 1600 -3.2362839 -3.2362839 0.10693938 -0.21829596 0.47930907 0.059805032 -3.2362839 0 1700 -3.2362848 -3.2362848 0.03766873 0.05057938 0.032619197 0.029807614 -3.2362848 0 1800 -3.236285 -3.236285 -0.036072539 0.034716765 -0.013793895 -0.12914049 -3.236285 0 1900 -3.2362851 -3.2362851 -0.056762759 0.02222657 -0.12484379 -0.067671063 -3.2362851 0 2000 -3.2362851 -3.2362851 -0.016977909 -0.0081653377 -0.0089994987 -0.033768891 -3.2362851 0 2100 -3.2362851 -3.2362851 -0.012338875 -0.019672712 -0.00097165445 -0.01637226 -3.2362851 0 2200 -3.2362851 -3.2362851 0.00027231394 0.0016112022 0.00063227393 -0.0014265343 -3.2362851 0 2300 -3.2362851 -3.2362851 0.00015678671 -0.00016646337 -0.0012159818 0.0018528053 -3.2362851 0 2400 -3.2362851 -3.2362851 0.0029271246 0.0042753792 0.0017213934 0.0027846011 -3.2362851 0 2461 -3.2362851 -3.2362851 -7.5202311e-08 -5.2872921e-07 2.6157767e-07 4.1544615e-08 -3.2362851 0 Loop time of 28.3169 on 1 procs for 2461 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 = -3.17870839908 -3.23628510059 -3.23628510059 Force two-norm initial, final = 0.778519 3.42652e-08 Force max component initial, final = 0.721308 7.59069e-09 Final line search alpha, max atom move = 0.5 3.79535e-09 Iterations, force evaluations = 2461 4861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.577 | 24.577 | 24.577 | 0.0 | 86.79 Neigh | 1.0862 | 1.0862 | 1.0862 | 0.0 | 3.84 Comm | 0.59537 | 0.59537 | 0.59537 | 0.0 | 2.10 Output | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.057 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 219 Dangerous builds = 123 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2461 -3.1779359 -3.1779359 155.32282 46.299897 -81.166707 500.83527 -3.1779359 0 2500 -3.2203133 -3.2203133 -23.734654 4.1217999 -39.640733 -35.685029 -3.2203133 0 2600 -3.2215764 -3.2215764 -5.8197903 10.850192 -7.4680509 -20.841512 -3.2215764 0 2700 -3.2277991 -3.2277991 -5.8364498 2.386351 0.07622797 -19.971928 -3.2277991 0 2800 -3.2336147 -3.2336147 -5.3045112 -9.7176366 -9.9864604 3.7905636 -3.2336147 0 2900 -3.2360289 -3.2360289 -3.0174249 -6.493901 -1.4250901 -1.1332834 -3.2360289 0 3000 -3.2363143 -3.2363143 2.1913345 -2.3998483 4.9136092 4.0602427 -3.2363143 0 3100 -3.236602 -3.236602 -1.4312715 -2.2626484 -1.4105489 -0.62061715 -3.236602 0 3200 -3.2368944 -3.2368944 -4.1260582 -8.8111188 -2.9053958 -0.66166002 -3.2368944 0 3300 -3.2370231 -3.2370231 3.2159704 1.3761221 3.2179865 5.0538025 -3.2370231 0 3400 -3.2370694 -3.2370694 0.37754852 -0.30898844 0.48308509 0.95854892 -3.2370694 0 3500 -3.2370817 -3.2370817 -1.3018164 -1.816804 -1.5340091 -0.55463608 -3.2370817 0 3600 -3.2370995 -3.2370995 0.44652683 -0.228782 -0.42553402 1.9938965 -3.2370995 0 3700 -3.2371076 -3.2371076 0.31592233 -0.0053793367 0.037223289 0.91592305 -3.2371076 0 3800 -3.2371104 -3.2371104 0.22317093 0.15027958 0.15032174 0.36891147 -3.2371104 0 3900 -3.2371126 -3.2371126 -0.11081815 -0.33698123 -0.0023265476 0.0068533197 -3.2371126 0 4000 -3.2371133 -3.2371133 -0.012016385 0.0062668226 -0.042090861 -0.00022511714 -3.2371133 0 4100 -3.2371134 -3.2371134 -0.019214943 0.058550204 -0.048906714 -0.067288319 -3.2371134 0 4200 -3.2371135 -3.2371135 -0.0091358372 -0.0010903289 -0.00016808077 -0.026149102 -3.2371135 0 4300 -3.2371135 -3.2371135 0.0039045268 0.006886767 0.0011873469 0.0036394665 -3.2371135 0 4400 -3.2371135 -3.2371135 0.0076241758 0.00013423643 0.015368756 0.0073695352 -3.2371135 0 4500 -3.2371135 -3.2371135 0.0030985589 0.00022192283 0.0062981195 0.0027756345 -3.2371135 0 4568 -3.2371135 -3.2371135 1.9152478e-05 7.2984242e-05 -5.8869387e-05 4.3342578e-05 -3.2371135 0 Loop time of 24.826 on 1 procs for 2107 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 = -3.17793589822 -3.23711347662 -3.23711347662 Force two-norm initial, final = 0.787416 4.9068e-07 Force max component initial, final = 0.720613 1.04764e-07 Final line search alpha, max atom move = 1 1.04764e-07 Iterations, force evaluations = 2107 4197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.47 | 21.47 | 21.47 | 0.0 | 86.48 Neigh | 1.1013 | 1.1013 | 1.1013 | 0.0 | 4.44 Comm | 0.72691 | 0.72691 | 0.72691 | 0.0 | 2.93 Output | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.527 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 256 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4568 -3.2371016 -3.2371016 0.03551559 -1.1949649 1.2037739 0.097737775 -3.2371016 0 4600 -3.2371016 -3.2371016 -0.0049587539 -0.0051955841 -0.00062126458 -0.0090594131 -3.2371016 0 4700 -3.2371016 -3.2371016 7.9286405e-05 0.00021984278 6.0364376e-05 -4.2347943e-05 -3.2371016 0 4790 -3.2371016 -3.2371016 -0.00017178106 -0.00014759388 -0.00032203514 -4.5714165e-05 -3.2371016 0 Loop time of 2.5218 on 1 procs for 222 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 = -3.2371015673 -3.23710164996 -3.23710164996 Force two-norm initial, final = 0.0024446 5.15875e-07 Force max component initial, final = 0.00173183 4.63281e-07 Final line search alpha, max atom move = 1 4.63281e-07 Iterations, force evaluations = 222 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.328 | 2.328 | 2.328 | 0.0 | 92.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060445 | 0.060445 | 0.060445 | 0.0 | 2.40 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.02 Other | | 0.1326 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4790 -3.2370668 -3.2370668 0.10365897 -1.1886198 1.2140986 0.28549807 -3.2370668 0 4800 -3.2370669 -3.2370669 -0.0013148049 0.0029018244 -0.0048784988 -0.0019677403 -3.2370669 0 4900 -3.2370669 -3.2370669 0.0020179128 0.00048159062 0.0034182273 0.0021539204 -3.2370669 0 4971 -3.2370669 -3.2370669 -0.00057834001 -0.0009474772 -0.00017518586 -0.00061235697 -3.2370669 0 Loop time of 2.07041 on 1 procs for 181 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2370668262 -3.23706694255 -3.23706694255 Force two-norm initial, final = 0.00248143 1.67103e-06 Force max component initial, final = 0.00174668 1.36317e-06 Final line search alpha, max atom move = 1 1.36317e-06 Iterations, force evaluations = 181 361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9184 | 1.9184 | 1.9184 | 0.0 | 92.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041889 | 0.041889 | 0.041889 | 0.0 | 2.02 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.02 Other | | 0.1096 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4971 -3.2370104 -3.2370104 0.16821174 -1.1801011 1.2217647 0.46297161 -3.2370104 0 5000 -3.2370106 -3.2370106 0.0027799977 -0.0052010849 -0.006151258 0.019692336 -3.2370106 0 5100 -3.2370106 -3.2370106 4.3102974e-05 0.00029432329 0.00041277677 -0.00057779113 -3.2370106 0 5200 -3.2370106 -3.2370106 -0.00020203043 -0.00043898982 -0.00039349592 0.00022639445 -3.2370106 0 5300 -3.2370106 -3.2370106 7.6186456e-06 8.5620667e-06 8.4158247e-06 5.8780453e-06 -3.2370106 0 5319 -3.2370106 -3.2370106 1.6428216e-06 -1.1184341e-06 -1.634255e-06 7.681154e-06 -3.2370106 0 Loop time of 3.95377 on 1 procs for 348 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23701040495 -3.23701058313 -3.23701058313 Force two-norm initial, final = 0.00254004 1.15339e-08 Force max component initial, final = 0.00175772 1.10506e-08 Final line search alpha, max atom move = 1 1.10506e-08 Iterations, force evaluations = 348 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6667 | 3.6667 | 3.6667 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050438 | 0.050438 | 0.050438 | 0.0 | 1.28 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.02 Other | | 0.2356 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5319 -3.2369336 -3.2369336 0.2301291 -1.1672527 1.226415 0.63122498 -3.2369336 0 5400 -3.2369339 -3.2369339 -0.01932444 -0.018993207 -0.029294774 -0.0096853391 -3.2369339 0 5500 -3.2369339 -3.2369339 -0.0028711891 0.0014572078 0.00081060582 -0.010881381 -3.2369339 0 5600 -3.2369339 -3.2369339 0.00090741866 0.0011856101 0.0014880833 4.8562574e-05 -3.2369339 0 5677 -3.2369339 -3.2369339 4.7459119e-05 3.8462204e-05 5.2209226e-05 5.1705926e-05 -3.2369339 0 Loop time of 4.05382 on 1 procs for 358 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 = -3.23693361997 -3.23693388254 -3.23693388254 Force two-norm initial, final = 0.00261245 2.23059e-07 Force max component initial, final = 0.00176443 7.51103e-08 Final line search alpha, max atom move = 0.5 3.75552e-08 Iterations, force evaluations = 358 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5852 | 3.5852 | 3.5852 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099566 | 0.099566 | 0.099566 | 0.0 | 2.46 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.02 Other | | 0.3681 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25081 ave 25081 max 25081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25081 Ave neighs/atom = 216.216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5677 -3.2368379 -3.2368379 0.28769204 -1.1529067 1.2279543 0.78802854 -3.2368379 0 5700 -3.2368382 -3.2368382 -0.028678702 -0.007389663 -0.17983855 0.10119211 -3.2368382 0 5800 -3.2368382 -3.2368382 -0.0023685975 -0.0049897568 -0.0014039711 -0.00071206471 -3.2368382 0 5900 -3.2368382 -3.2368382 -0.00019400513 -0.000110919 -0.00021481066 -0.00025628572 -3.2368382 0 5918 -3.2368382 -3.2368382 -0.00057467896 -0.00044314559 -0.00074849039 -0.00053240089 -3.2368382 0 Loop time of 2.72057 on 1 procs for 241 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23683785102 -3.23683821531 -3.23683821531 Force two-norm initial, final = 0.00269479 1.46958e-06 Force max component initial, final = 0.00176666 1.07683e-06 Final line search alpha, max atom move = 1 1.07683e-06 Iterations, force evaluations = 241 481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4932 | 2.4932 | 2.4932 | 0.0 | 91.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061074 | 0.061074 | 0.061074 | 0.0 | 2.24 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.02 Other | | 0.1656 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 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 : 5918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5918 -3.2367245 -3.2367245 0.34061642 -1.1368749 1.2257325 0.93299161 -3.2367245 0 6000 -3.236725 -3.236725 -0.054409614 -0.047813885 -0.059764564 -0.055650392 -3.236725 0 6100 -3.236725 -3.236725 -0.00058819328 -0.00089413859 -0.00051847516 -0.00035196609 -3.236725 0 6200 -3.236725 -3.236725 -7.9932696e-05 -9.9131186e-05 -0.00013221526 -8.4516458e-06 -3.236725 0 6273 -3.236725 -3.236725 1.5787435e-10 -7.1213939e-08 1.1489599e-07 -4.3208425e-08 -3.236725 0 Loop time of 4.01626 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 = -3.23672452289 -3.23672500176 -3.23672500176 Force two-norm initial, final = 0.00278085 1.27545e-09 Force max component initial, final = 0.00176349 2.64603e-10 Final line search alpha, max atom move = 0.5 1.32301e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6567 | 3.6567 | 3.6567 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055061 | 0.055061 | 0.055061 | 0.0 | 1.37 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.00 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.02 Other | | 0.3035 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 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 : 6273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6273 -3.2365951 -3.2365951 0.39664654 -1.1041023 1.2247394 1.0693025 -3.2365951 0 6300 -3.2365957 -3.2365957 -0.12874172 -0.034611401 -0.070023632 -0.28159014 -3.2365957 0 6400 -3.2365957 -3.2365957 -0.001028308 -0.00093927798 -3.2659944e-05 -0.0021129862 -3.2365957 0 6500 -3.2365957 -3.2365957 -6.0004422e-05 3.9150164e-05 -6.8799145e-06 -0.00021228352 -3.2365957 0 6539 -3.2365957 -3.2365957 -0.00010314773 3.1631679e-05 -0.0001109308 -0.00023014406 -3.2365957 0 Loop time of 2.97186 on 1 procs for 266 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 = -3.23659509464 -3.23659569624 -3.23659569624 Force two-norm initial, final = 0.00286124 3.73261e-07 Force max component initial, final = 0.00176209 3.31116e-07 Final line search alpha, max atom move = 1 3.31116e-07 Iterations, force evaluations = 266 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7997 | 2.7997 | 2.7997 | 0.0 | 94.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013367 | 0.013367 | 0.013367 | 0.0 | 0.45 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.02 Other | | 0.1581 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 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 : 6539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6539 -3.2364511 -3.2364511 0.44760355 -1.0766831 1.2163259 1.2031679 -3.2364511 0 6600 -3.2364518 -3.2364518 0.082515733 0.18733491 0.081177639 -0.020965351 -3.2364518 0 6700 -3.2364518 -3.2364518 0.00057472769 0.0012509013 0.00055991978 -8.6637997e-05 -3.2364518 0 6800 -3.2364518 -3.2364518 0.0005166438 0.00050319575 0.0013511138 -0.00030437812 -3.2364518 0 6894 -3.2364518 -3.2364518 9.6773645e-10 2.9544272e-08 -5.2216797e-08 2.5575735e-08 -3.2364518 0 Loop time of 3.95282 on 1 procs for 355 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 = -3.23645110099 -3.2364518329 -3.2364518329 Force two-norm initial, final = 0.00294909 3.63572e-09 Force max component initial, final = 0.00175002 9.38555e-10 Final line search alpha, max atom move = 0.5 4.69278e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6454 | 3.6454 | 3.6454 | 0.0 | 92.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066498 | 0.066498 | 0.066498 | 0.0 | 1.68 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.02 Other | | 0.2401 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 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 : 6894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6894 -3.236294 -3.236294 0.47662977 -1.0763625 1.2055803 1.3006716 -3.236294 0 6900 -3.2362946 -3.2362946 0.0080017029 0.042739757 -0.030591741 0.011857092 -3.2362946 0 7000 -3.2362948 -3.2362948 -0.0080463492 -0.0046239201 -0.013321785 -0.0061933424 -3.2362948 0 7100 -3.2362949 -3.2362949 0.0035111517 0.0017959233 0.0058306634 0.0029068682 -3.2362949 0 7200 -3.2362949 -3.2362949 -7.0625582e-05 -6.7304306e-05 -6.1939052e-05 -8.2633387e-05 -3.2362949 0 7266 -3.2362949 -3.2362949 -6.3332443e-07 -3.5488104e-07 -3.0191488e-07 -1.2431774e-06 -3.2362949 0 Loop time of 4.15745 on 1 procs for 372 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2362940009 -3.23629485087 -3.23629485087 Force two-norm initial, final = 0.00303184 7.27476e-09 Force max component initial, final = 0.00187141 1.78867e-09 Final line search alpha, max atom move = 1 1.78867e-09 Iterations, force evaluations = 372 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7713 | 3.7713 | 3.7713 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15026 | 0.15026 | 0.15026 | 0.0 | 3.61 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.017057 | 0.017057 | 0.017057 | 0.0 | 0.41 Other | | 0.2186 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 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 : 7266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7266 -3.2361252 -3.2361252 0.51364144 -1.0529069 1.1936387 1.4001926 -3.2361252 0 7300 -3.2361261 -3.2361261 -0.12124545 -0.11942781 -0.083518893 -0.16078965 -3.2361261 0 7400 -3.2361261 -3.2361261 8.9403381e-05 0.0040531134 -0.0087676447 0.0049827415 -3.2361261 0 7500 -3.2361261 -3.2361261 0.00044902189 -0.0019055951 0.0023954087 0.00085725209 -3.2361261 0 7600 -3.2361261 -3.2361261 0.0014698912 0.0017970253 0.0026772557 -6.4607376e-05 -3.2361261 0 7700 -3.2361261 -3.2361261 7.5865722e-05 0.00012975052 3.7643264e-05 6.0203384e-05 -3.2361261 0 7798 -3.2361261 -3.2361261 -4.7885545e-05 -6.2014822e-05 -5.5992049e-05 -2.5649764e-05 -3.2361261 0 Loop time of 5.92335 on 1 procs for 532 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23612516694 -3.23612613726 -3.23612613726 Force two-norm initial, final = 0.00310332 1.29468e-07 Force max component initial, final = 0.00201465 8.92352e-08 Final line search alpha, max atom move = 1 8.92352e-08 Iterations, force evaluations = 532 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4105 | 5.4105 | 5.4105 | 0.0 | 91.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17681 | 0.17681 | 0.17681 | 0.0 | 2.99 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.017438 | 0.017438 | 0.017438 | 0.0 | 0.29 Other | | 0.3183 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 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 : 7798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7798 -3.235946 -3.235946 0.54649275 -1.0282545 1.1793574 1.4883753 -3.235946 0 7800 -3.2359461 -3.2359461 0.083040435 0.23476277 0.096657977 -0.082299443 -3.2359461 0 7900 -3.2359471 -3.2359471 0.053514904 0.052166378 0.11065872 -0.002280385 -3.2359471 0 8000 -3.2359471 -3.2359471 -0.0033313786 0.0030648023 -0.0078279834 -0.0052309546 -3.2359471 0 8100 -3.2359471 -3.2359471 -0.0039127354 -0.0010123386 -0.0081372457 -0.002588622 -3.2359471 0 8200 -3.2359471 -3.2359471 -3.0556124e-05 -0.00018255442 1.2369746e-05 7.8516303e-05 -3.2359471 0 8253 -3.2359471 -3.2359471 -4.0848178e-05 -2.7820514e-05 -5.0859449e-05 -4.3864572e-05 -3.2359471 0 Loop time of 5.09755 on 1 procs for 455 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 = -3.23594602894 -3.23594711274 -3.23594711274 Force two-norm initial, final = 0.00316605 1.14972e-07 Force max component initial, final = 0.00214158 7.318e-08 Final line search alpha, max atom move = 1 7.318e-08 Iterations, force evaluations = 455 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7239 | 4.7239 | 4.7239 | 0.0 | 92.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088027 | 0.088027 | 0.088027 | 0.0 | 1.73 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.017336 | 0.017336 | 0.017336 | 0.0 | 0.34 Other | | 0.2681 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 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 : 8253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8253 -3.235758 -3.235758 0.57535529 -1.0024227 1.1630055 1.5654831 -3.235758 0 8300 -3.2357591 -3.2357591 -0.043876799 0.043482721 -0.049526061 -0.12558706 -3.2357591 0 8400 -3.2357592 -3.2357592 0.027441211 0.0040822207 0.018132547 0.060108865 -3.2357592 0 8500 -3.2357592 -3.2357592 0.0018929325 0.0019120005 0.00010726234 0.0036595348 -3.2357592 0 8600 -3.2357592 -3.2357592 6.5934532e-05 -0.00080115463 3.8102452e-05 0.00096085577 -3.2357592 0 8700 -3.2357592 -3.2357592 0.0013535023 0.0012241582 0.00061154883 0.0022247999 -3.2357592 0 8800 -3.2357592 -3.2357592 0.00030821719 0.00061128616 2.1677643e-05 0.00029168778 -3.2357592 0 8843 -3.2357592 -3.2357592 -1.9958321e-05 -3.3852811e-05 -7.6999291e-06 -1.8322223e-05 -3.2357592 0 Loop time of 6.61297 on 1 procs for 590 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 = -3.23575797476 -3.23575916275 -3.23575916275 Force two-norm initial, final = 0.00321909 6.07499e-08 Force max component initial, final = 0.00225259 4.87145e-08 Final line search alpha, max atom move = 1 4.87145e-08 Iterations, force evaluations = 590 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0138 | 6.0138 | 6.0138 | 0.0 | 90.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19254 | 0.19254 | 0.19254 | 0.0 | 2.91 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.02 Other | | 0.4051 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 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 : 8843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8843 -3.2355623 -3.2355623 0.60028337 -0.97571328 1.1447157 1.6318477 -3.2355623 0 8900 -3.2355636 -3.2355636 0.051917118 -0.01400156 -0.058782994 0.22853591 -3.2355636 0 9000 -3.2355636 -3.2355636 0.0086916081 -0.019132276 0.014772668 0.030434432 -3.2355636 0 9100 -3.2355636 -3.2355636 0.00084051653 -0.0010985617 0.0036260827 -5.9714153e-06 -3.2355636 0 9200 -3.2355636 -3.2355636 0.00017516885 -0.0013054573 -0.00020646831 0.0020374322 -3.2355636 0 9300 -3.2355636 -3.2355636 4.013306e-05 4.0133152e-05 3.5267486e-05 4.4998543e-05 -3.2355636 0 9400 -3.2355636 -3.2355636 1.2212513e-08 3.3040861e-07 3.1052322e-07 -6.0429429e-07 -3.2355636 0 9500 -3.2355636 -3.2355636 -8.7864509e-11 -7.0923581e-11 -9.6987413e-11 -9.5682533e-11 -3.2355636 0 9514 -3.2355636 -3.2355636 -3.7110399e-12 -4.2117461e-11 -2.5313489e-11 5.629783e-11 -3.2355636 0 Loop time of 7.62438 on 1 procs for 671 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 = -3.23556234838 -3.23556362938 -3.23556362938 Force two-norm initial, final = 0.00326191 1.78545e-13 Force max component initial, final = 0.00234815 8.10091e-14 Final line search alpha, max atom move = 1 8.10091e-14 Iterations, force evaluations = 671 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8475 | 6.8475 | 6.8475 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24723 | 0.24723 | 0.24723 | 0.0 | 3.24 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0016875 | 0.0016875 | 0.0016875 | 0.0 | 0.02 Other | | 0.5276 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 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 : 9514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9514 -3.2353604 -3.2353604 0.62137782 -0.94820283 1.1245723 1.687764 -3.2353604 0 9600 -3.2353617 -3.2353617 -0.03904072 -0.081486961 0.022797801 -0.058433001 -3.2353617 0 9700 -3.2353618 -3.2353618 -0.017890303 -0.00066035824 -0.033308678 -0.019701872 -3.2353618 0 9800 -3.2353618 -3.2353618 -0.0087485311 -0.015252287 0.0007643587 -0.011757665 -3.2353618 0 9900 -3.2353618 -3.2353618 0.0012963218 0.0056974683 6.2777689e-05 -0.0018712807 -3.2353618 0 10000 -3.2353618 -3.2353618 0.00051862955 0.0022825247 7.8975989e-06 -0.00073453366 -3.2353618 0 10100 -3.2353618 -3.2353618 0.00033991252 0.0014213839 4.2578896e-05 -0.00044422527 -3.2353618 0 10200 -3.2353618 -3.2353618 0.00024002193 0.00098209533 4.6483522e-05 -0.00030851307 -3.2353618 0 10214 -3.2353618 -3.2353618 -4.8769734e-06 -2.0573161e-05 5.082538e-05 -4.4883139e-05 -3.2353618 0 Loop time of 7.56517 on 1 procs for 700 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 = -3.23536044318 -3.23536180486 -3.23536180486 Force two-norm initial, final = 0.00329403 2.5557e-07 Force max component initial, final = 0.00242868 7.31378e-08 Final line search alpha, max atom move = 0.5 3.65689e-08 Iterations, force evaluations = 700 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.736 | 6.736 | 6.736 | 0.0 | 89.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29327 | 0.29327 | 0.29327 | 0.0 | 3.88 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00 Modify | 0.001682 | 0.001682 | 0.001682 | 0.0 | 0.02 Other | | 0.5339 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25049 ave 25049 max 25049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25049 Ave neighs/atom = 215.94 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 : 10214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10214 -3.2351535 -3.2351535 0.65657402 -0.9133972 1.1046729 1.7784463 -3.2351535 0 10300 -3.235155 -3.235155 0.027021018 -0.0081895835 0.093091326 -0.0038386892 -3.235155 0 10400 -3.235155 -3.235155 -0.0031208466 -0.0085887093 0.0063300536 -0.007103884 -3.235155 0 10500 -3.235155 -3.235155 -0.0043458571 -0.005197729 -0.0035077794 -0.0043320629 -3.235155 0 10568 -3.235155 -3.235155 -1.1889539e-05 -9.6509388e-06 -0.0002085614 0.00018254372 -3.235155 0 Loop time of 3.99583 on 1 procs for 354 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 = -3.23515354567 -3.23515500019 -3.23515500019 Force two-norm initial, final = 0.00336215 4.43173e-07 Force max component initial, final = 0.00255925 3.0013e-07 Final line search alpha, max atom move = 0.5 1.50065e-07 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6795 | 3.6795 | 3.6795 | 0.0 | 92.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066786 | 0.066786 | 0.066786 | 0.0 | 1.67 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.02 Other | | 0.2486 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10568 -3.2349428 -3.2349428 0.65227037 -0.89143484 1.0790557 1.7691903 -3.2349428 0 10600 -3.2349443 -3.2349443 -0.0036354731 0.043785505 0.037003305 -0.091695229 -3.2349443 0 10700 -3.2349443 -3.2349443 0.0028068289 0.011221457 0.0096447843 -0.012445755 -3.2349443 0 10800 -3.2349443 -3.2349443 0.0019153663 0.0028322157 0.0027168244 0.00019705876 -3.2349443 0 10900 -3.2349443 -3.2349443 0.0021323302 0.0019435483 0.0020685778 0.0023848646 -3.2349443 0 10933 -3.2349443 -3.2349443 2.3571884e-05 8.2536272e-05 -4.5970845e-07 -1.1360911e-05 -3.2349443 0 Loop time of 4.07866 on 1 procs for 365 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 = -3.23494284735 -3.23494432904 -3.23494432904 Force two-norm initial, final = 0.00332498 1.92981e-07 Force max component initial, final = 0.00254602 1.18785e-07 Final line search alpha, max atom move = 0.5 5.93923e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6582 | 3.6582 | 3.6582 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11615 | 0.11615 | 0.11615 | 0.0 | 2.85 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.02 Other | | 0.3032 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10933 -3.2347294 -3.2347294 0.66272143 -0.86240866 1.0545736 1.7959993 -3.2347294 0 11000 -3.2347309 -3.2347309 -0.02614049 0.045313833 -0.056033199 -0.067702105 -3.2347309 0 11100 -3.2347309 -3.2347309 -0.0040333239 -0.0047248303 -0.0090110471 0.0016359057 -3.2347309 0 11200 -3.2347309 -3.2347309 -0.00039319933 -1.0731699e-05 2.1901682e-05 -0.001190768 -3.2347309 0 11294 -3.2347309 -3.2347309 2.2661766e-06 2.6780513e-06 2.3681582e-06 1.7523205e-06 -3.2347309 0 Loop time of 4.06279 on 1 procs for 361 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 = -3.23472937777 -3.23473089891 -3.23473089891 Force two-norm initial, final = 0.00332496 1.71421e-07 Force max component initial, final = 0.00258468 3.144e-08 Final line search alpha, max atom move = 0.5 1.572e-08 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8231 | 3.8231 | 3.8231 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034556 | 0.034556 | 0.034556 | 0.0 | 0.85 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.02 Other | | 0.2042 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11294 -3.2345142 -3.2345142 0.6698765 -0.83330646 1.0286644 1.8142716 -3.2345142 0 11300 -3.2345153 -3.2345153 0.10607641 0.090653161 0.10833277 0.11924328 -3.2345153 0 11400 -3.2345158 -3.2345158 -0.0053902067 -0.0065154823 -0.005146653 -0.0045084847 -3.2345158 0 11500 -3.2345158 -3.2345158 0.0012549417 7.7266075e-05 0.0011701289 0.0025174302 -3.2345158 0 11600 -3.2345158 -3.2345158 -0.00014168227 -0.00010844095 3.4846271e-05 -0.00035145213 -3.2345158 0 11649 -3.2345158 -3.2345158 7.9115963e-09 4.7659588e-07 -3.2021153e-07 -1.3264955e-07 -3.2345158 0 Loop time of 3.98901 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 = -3.23451421642 -3.23451576411 -3.23451576411 Force two-norm initial, final = 0.00331487 1.21981e-08 Force max component initial, final = 0.00261107 2.86673e-09 Final line search alpha, max atom move = 0.5 1.43336e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6691 | 3.6691 | 3.6691 | 0.0 | 91.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054712 | 0.054712 | 0.054712 | 0.0 | 1.37 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.02 Other | | 0.2642 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11649 -3.2342984 -3.2342984 0.67397064 -0.80396779 1.0016495 1.8242303 -3.2342984 0 11700 -3.2342998 -3.2342998 0.0079997382 0.10940554 0.07587092 -0.16127725 -3.2342998 0 11800 -3.2342999 -3.2342999 0.017354706 0.042631879 -0.014114519 0.023546758 -3.2342999 0 11900 -3.2342999 -3.2342999 0.0056306119 0.0058928909 0.0091141864 0.0018847583 -3.2342999 0 12000 -3.2342999 -3.2342999 0.001314814 0.0011957601 0.001402974 0.0013457079 -3.2342999 0 12100 -3.2342999 -3.2342999 0.00036158529 0.00059813413 -3.4913672e-05 0.00052153541 -3.2342999 0 12155 -3.2342999 -3.2342999 0.00022681392 0.00020592496 0.00031177393 0.00016274287 -3.2342999 0 Loop time of 5.71363 on 1 procs for 506 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23429835609 -3.23429991551 -3.23429991551 Force two-norm initial, final = 0.0032948 5.94292e-07 Force max component initial, final = 0.00262549 4.48721e-07 Final line search alpha, max atom move = 1 4.48721e-07 Iterations, force evaluations = 506 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2848 | 5.2848 | 5.2848 | 0.0 | 92.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12339 | 0.12339 | 0.12339 | 0.0 | 2.16 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.02 Other | | 0.304 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12155 -3.2340827 -3.2340827 0.67538584 -0.7743587 0.9739842 1.826532 -3.2340827 0 12200 -3.2340842 -3.2340842 -0.0059356865 0.026276335 -0.040006095 -0.0040772991 -3.2340842 0 12300 -3.2340843 -3.2340843 0.0056955962 -0.020177786 0.025322961 0.011941613 -3.2340843 0 12400 -3.2340843 -3.2340843 -0.00072246262 0.0045220371 0.0018716586 -0.0085610836 -3.2340843 0 12500 -3.2340843 -3.2340843 -0.00045203632 -0.00017798057 -0.0012320223 5.3893933e-05 -3.2340843 0 12600 -3.2340843 -3.2340843 0.00014275322 3.3076788e-05 9.9915615e-05 0.00029526726 -3.2340843 0 12700 -3.2340843 -3.2340843 1.0283438e-06 -2.2547771e-06 -1.1762907e-06 6.5160991e-06 -3.2340843 0 12800 -3.2340843 -3.2340843 -5.6402945e-07 -1.4513666e-06 -1.7074743e-06 1.4667526e-06 -3.2340843 0 12900 -3.2340843 -3.2340843 5.5016476e-08 1.7817545e-08 9.7399315e-08 4.9832567e-08 -3.2340843 0 12918 -3.2340843 -3.2340843 8.1583396e-08 -6.928739e-08 2.5417424e-07 5.9863339e-08 -3.2340843 0 Loop time of 8.5878 on 1 procs for 763 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 = -3.23408272206 -3.23408428081 -3.23408428081 Force two-norm initial, final = 0.00326556 3.90144e-10 Force max component initial, final = 0.00262889 3.65834e-10 Final line search alpha, max atom move = 1 3.65834e-10 Iterations, force evaluations = 763 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8459 | 7.8459 | 7.8459 | 0.0 | 91.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24071 | 0.24071 | 0.24071 | 0.0 | 2.80 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0017688 | 0.0017688 | 0.0017688 | 0.0 | 0.02 Other | | 0.4991 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12918 -3.2338682 -3.2338682 0.67360612 -0.74517501 0.94484684 1.8211465 -3.2338682 0 13000 -3.2338697 -3.2338697 -0.032105166 0.0068008244 -0.080184385 -0.022931937 -3.2338697 0 13100 -3.2338697 -3.2338697 -0.017380649 0.028652701 -0.045629814 -0.035164835 -3.2338697 0 13200 -3.2338697 -3.2338697 -0.0017280595 0.0047556187 -0.013684608 0.0037448104 -3.2338697 0 13300 -3.2338697 -3.2338697 -0.0047767458 -0.0078203324 -0.00087489761 -0.0056350074 -3.2338697 0 13400 -3.2338697 -3.2338697 0.0029413425 0.0035486561 0.0019219042 0.0033534671 -3.2338697 0 13500 -3.2338697 -3.2338697 -0.00046058846 -0.00039286923 -0.0004633238 -0.00052557236 -3.2338697 0 13508 -3.2338697 -3.2338697 -0.00022406888 0.00040190386 -0.00057194954 -0.00050216095 -3.2338697 0 Loop time of 6.72268 on 1 procs for 590 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23386817917 -3.2338697254 -3.2338697254 Force two-norm initial, final = 0.00322675 1.25562e-06 Force max component initial, final = 0.00262123 8.23238e-07 Final line search alpha, max atom move = 1 8.23238e-07 Iterations, force evaluations = 590 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1004 | 6.1004 | 6.1004 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16123 | 0.16123 | 0.16123 | 0.0 | 2.40 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.017648 | 0.017648 | 0.017648 | 0.0 | 0.26 Other | | 0.4431 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13508 -3.2336555 -3.2336555 0.66925411 -0.71546663 0.91471143 1.8085175 -3.2336555 0 13600 -3.2336571 -3.2336571 -0.001786083 -0.0098727603 0.0015036474 0.003010864 -3.2336571 0 13700 -3.2336571 -3.2336571 -0.0020862371 -0.0028091227 -0.0067820802 0.0033324915 -3.2336571 0 13800 -3.2336571 -3.2336571 -7.866107e-05 1.0946484e-05 -0.00021119368 -3.5736018e-05 -3.2336571 0 13864 -3.2336571 -3.2336571 -8.7638755e-07 -2.5637367e-06 -3.972907e-08 -2.5696911e-08 -3.2336571 0 Loop time of 3.99799 on 1 procs for 356 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 = -3.23365553071 -3.23365705377 -3.23365705377 Force two-norm initial, final = 0.00317857 1.00956e-07 Force max component initial, final = 0.00260314 2.22742e-08 Final line search alpha, max atom move = 0.5 1.11371e-08 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.643 | 3.643 | 3.643 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13629 | 0.13629 | 0.13629 | 0.0 | 3.41 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.017083 | 0.017083 | 0.017083 | 0.0 | 0.43 Other | | 0.2015 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13864 -3.2334455 -3.2334455 0.66293247 -0.686699 0.88507512 1.7904213 -3.2334455 0 13900 -3.2334469 -3.2334469 -0.017222827 -0.0068076845 0.032344351 -0.077205148 -3.2334469 0 14000 -3.233447 -3.233447 0.0072629783 -0.0097150608 0.009422736 0.02208126 -3.233447 0 14100 -3.233447 -3.233447 -0.0020154122 -0.00030238836 -0.001241467 -0.0045023813 -3.233447 0 14200 -3.233447 -3.233447 0.0026534673 0.0030867358 0.00043900166 0.0044346644 -3.233447 0 14300 -3.233447 -3.233447 0.00018195749 0.00033757453 0.00032475926 -0.00011646133 -3.233447 0 14400 -3.233447 -3.233447 -8.3591499e-07 -2.5518091e-06 -5.9602176e-07 6.4008586e-07 -3.233447 0 14494 -3.233447 -3.233447 -5.6443136e-09 -6.4711088e-09 -5.3886675e-09 -5.0731644e-09 -3.233447 0 Loop time of 7.12434 on 1 procs for 630 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 = -3.23344552307 -3.23344701139 -3.23344701139 Force two-norm initial, final = 0.00312456 1.47535e-11 Force max component initial, final = 0.00257718 9.31522e-12 Final line search alpha, max atom move = 1 9.31522e-12 Iterations, force evaluations = 630 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4642 | 6.4642 | 6.4642 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15063 | 0.15063 | 0.15063 | 0.0 | 2.11 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.02 Other | | 0.5078 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14494 -3.2332388 -3.2332388 0.65413611 -0.65771798 0.85432581 1.7658005 -3.2332388 0 14500 -3.2332399 -3.2332399 0.093241261 0.083992605 0.093513391 0.10221779 -3.2332399 0 14600 -3.2332403 -3.2332403 0.030755022 0.0070733253 0.031970068 0.053221674 -3.2332403 0 14700 -3.2332403 -3.2332403 -0.012732916 -0.011630774 -0.0049383485 -0.021629627 -3.2332403 0 14800 -3.2332403 -3.2332403 0.013908883 0.013189547 0.012358506 0.016178598 -3.2332403 0 14900 -3.2332403 -3.2332403 -0.00014226711 -0.00053658138 0.00021878927 -0.00010900923 -3.2332403 0 15000 -3.2332403 -3.2332403 5.1346796e-05 0.00011143984 -9.3057516e-05 0.00013565807 -3.2332403 0 15100 -3.2332403 -3.2332403 1.3811564e-05 2.193164e-05 2.5388148e-06 1.6964238e-05 -3.2332403 0 15200 -3.2332403 -3.2332403 -8.205327e-10 -2.1696363e-10 -5.0285281e-09 2.7838937e-09 -3.2332403 0 15210 -3.2332403 -3.2332403 -3.3012145e-10 1.3518372e-10 -3.7397549e-09 2.6142068e-09 -3.2332403 0 Loop time of 8.13051 on 1 procs for 716 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 = -3.23323884158 -3.23324028691 -3.23324028691 Force two-norm initial, final = 0.0030619 4.53703e-11 Force max component initial, final = 0.00254183 9.8862e-12 Final line search alpha, max atom move = 0.5 4.9431e-12 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3791 | 7.3791 | 7.3791 | 0.0 | 90.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23737 | 0.23737 | 0.23737 | 0.0 | 2.92 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.0018053 | 0.0018053 | 0.0018053 | 0.0 | 0.02 Other | | 0.5118 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15210 -3.2330361 -3.2330361 0.64323758 -0.6289712 0.82311546 1.7355685 -3.2330361 0 15300 -3.2330375 -3.2330375 -0.011319137 0.060287988 0.016664592 -0.11090999 -3.2330375 0 15400 -3.2330375 -3.2330375 -0.0032300744 -0.012992259 -0.0099009559 0.013202992 -3.2330375 0 15500 -3.2330375 -3.2330375 0.0015491801 0.0070911558 0.007452591 -0.0098962065 -3.2330375 0 15600 -3.2330375 -3.2330375 0.0010105547 0.0039158902 0.0033138243 -0.0041980504 -3.2330375 0 15691 -3.2330375 -3.2330375 -0.00058052588 -0.00042015567 -0.0004246295 -0.00089679245 -3.2330375 0 Loop time of 5.48084 on 1 procs for 481 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 = -3.23303612051 -3.23303751465 -3.23303751465 Force two-norm initial, final = 0.00299219 1.62511e-06 Force max component initial, final = 0.0024984 1.29095e-06 Final line search alpha, max atom move = 1 1.29095e-06 Iterations, force evaluations = 481 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8969 | 4.8969 | 4.8969 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10691 | 0.10691 | 0.10691 | 0.0 | 1.95 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.02 Other | | 0.4756 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15691 -3.2328379 -3.2328379 0.62980749 -0.60091378 0.79109995 1.6992363 -3.2328379 0 15700 -3.232839 -3.232839 -0.023411472 -0.032587145 0.0040932156 -0.041740488 -3.232839 0 15800 -3.2328393 -3.2328393 0.0027636292 0.0023652134 0.00063946558 0.0052862087 -3.2328393 0 15900 -3.2328393 -3.2328393 0.0002851646 0.00019087182 0.0020814311 -0.0014168091 -3.2328393 0 16000 -3.2328393 -3.2328393 -0.0018524395 -0.0030416693 -0.00080465626 -0.0017109929 -3.2328393 0 16058 -3.2328393 -3.2328393 8.2152213e-08 -2.0854994e-06 -5.5636517e-06 7.8956077e-06 -3.2328393 0 Loop time of 4.1403 on 1 procs for 367 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 = -3.23283794061 -3.23283927728 -3.23283927728 Force two-norm initial, final = 0.0029148 1.27486e-07 Force max component initial, final = 0.00244618 3.12195e-08 Final line search alpha, max atom move = 0.5 1.56098e-08 Iterations, force evaluations = 367 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8153 | 3.8153 | 3.8153 | 0.0 | 92.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067856 | 0.067856 | 0.067856 | 0.0 | 1.64 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.02 Other | | 0.2561 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16058 -3.2326448 -3.2326448 0.61572346 -0.57230752 0.75960732 1.6598706 -3.2326448 0 16100 -3.232646 -3.232646 0.062637352 0.067825869 0.021442919 0.098643267 -3.232646 0 16200 -3.2326461 -3.2326461 -0.033605101 -0.0093657374 -0.054955998 -0.036493567 -3.2326461 0 16300 -3.2326461 -3.2326461 0.010308714 0.015197875 0.007207453 0.0085208125 -3.2326461 0 16400 -3.2326461 -3.2326461 -0.0010702597 -0.0049232157 0.0023032375 -0.00059080094 -3.2326461 0 16500 -3.2326461 -3.2326461 -0.00047985955 -0.00052364205 -0.0007825369 -0.00013339971 -3.2326461 0 16600 -3.2326461 -3.2326461 -1.6762841e-06 3.6497523e-05 -0.00010490311 6.3376735e-05 -3.2326461 0 16700 -3.2326461 -3.2326461 1.2719245e-05 1.7887727e-05 8.056769e-06 1.2213237e-05 -3.2326461 0 16765 -3.2326461 -3.2326461 1.3313574e-08 4.5777454e-08 -3.8564512e-09 -1.9802812e-09 -3.2326461 0 Loop time of 7.9596 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 = -3.23264483688 -3.23264610852 -3.23264610852 Force two-norm initial, final = 0.00283353 9.89112e-10 Force max component initial, final = 0.00238959 2.44805e-10 Final line search alpha, max atom move = 0.5 1.22403e-10 Iterations, force evaluations = 707 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2215 | 7.2215 | 7.2215 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18631 | 0.18631 | 0.18631 | 0.0 | 2.34 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0016124 | 0.0016124 | 0.0016124 | 0.0 | 0.02 Other | | 0.5499 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16765 -3.2324573 -3.2324573 0.59938704 -0.54443829 0.72745481 1.6151446 -3.2324573 0 16800 -3.2324584 -3.2324584 -0.030665353 -0.074684725 -0.044408064 0.027096731 -3.2324584 0 16900 -3.2324585 -3.2324585 0.0018309477 0.0034711113 0.002478079 -0.00045634733 -3.2324585 0 17000 -3.2324585 -3.2324585 -0.0010310291 -0.0019177382 -0.0016276787 0.00045232942 -3.2324585 0 17032 -3.2324585 -3.2324585 7.7881315e-05 0.00014593169 0.00019024102 -0.00010252876 -3.2324585 0 Loop time of 2.99076 on 1 procs for 267 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 = -3.23245729298 -3.23245849605 -3.23245849605 Force two-norm initial, final = 0.0027455 4.3973e-07 Force max component initial, final = 0.00232527 2.7389e-07 Final line search alpha, max atom move = 1 2.7389e-07 Iterations, force evaluations = 267 533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.768 | 2.768 | 2.768 | 0.0 | 92.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030205 | 0.030205 | 0.030205 | 0.0 | 1.01 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.02 Other | | 0.1918 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17032 -3.2322758 -3.2322758 0.58158045 -0.51675585 0.69528742 1.5662098 -3.2322758 0 17100 -3.2322769 -3.2322769 0.019692022 0.039393324 0.01084266 0.0088400831 -3.2322769 0 17200 -3.2322769 -3.2322769 0.0021108014 -0.0072955057 0.0062746263 0.0073532836 -3.2322769 0 17300 -3.2322769 -3.2322769 -0.0010456987 -0.0016762491 -0.0015586441 9.779716e-05 -3.2322769 0 17400 -3.2322769 -3.2322769 -8.2055765e-05 0.00024131603 -0.0002938512 -0.00019363213 -3.2322769 0 17500 -3.2322769 -3.2322769 -2.4198907e-05 -4.4819533e-05 -2.2023724e-05 -5.753464e-06 -3.2322769 0 17600 -3.2322769 -3.2322769 1.7422462e-06 6.2549686e-07 1.7310486e-06 2.870193e-06 -3.2322769 0 17700 -3.2322769 -3.2322769 -1.2169493e-07 -4.0122566e-07 3.9440964e-07 -3.5826878e-07 -3.2322769 0 17751 -3.2322769 -3.2322769 1.1089614e-08 1.0063613e-08 1.4576424e-08 8.6288058e-09 -3.2322769 0 Loop time of 8.0372 on 1 procs for 719 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 = -3.23227575435 -3.2322768843 -3.2322768843 Force two-norm initial, final = 0.00265218 5.52633e-11 Force max component initial, final = 0.00225489 2.09864e-11 Final line search alpha, max atom move = 0.5 1.04932e-11 Iterations, force evaluations = 719 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3574 | 7.3574 | 7.3574 | 0.0 | 91.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13785 | 0.13785 | 0.13785 | 0.0 | 1.72 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 0.02 Other | | 0.5401 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17751 -3.2321006 -3.2321006 0.56219667 -0.4897123 0.66259548 1.5137068 -3.2321006 0 17800 -3.2321017 -3.2321017 -0.047954681 -0.10167504 -0.049454339 0.0072653325 -3.2321017 0 17900 -3.2321017 -3.2321017 0.0084615221 0.0050428973 0.00056060982 0.019781059 -3.2321017 0 18000 -3.2321017 -3.2321017 0.00012839095 8.3076406e-05 0.0003842602 -8.2163737e-05 -3.2321017 0 18100 -3.2321017 -3.2321017 -4.8143394e-07 9.4509468e-08 -6.5081253e-07 -8.8799875e-07 -3.2321017 0 18104 -3.2321017 -3.2321017 -8.9351189e-08 -2.0360642e-08 -3.00966e-08 -2.1759632e-07 -3.2321017 0 Loop time of 3.97579 on 1 procs for 353 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23210062244 -3.23210167734 -3.23210167734 Force two-norm initial, final = 0.00255425 7.8147e-10 Force max component initial, final = 0.00217937 3.13284e-10 Final line search alpha, max atom move = 0.5 1.56642e-10 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6723 | 3.6723 | 3.6723 | 0.0 | 92.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13457 | 0.13457 | 0.13457 | 0.0 | 3.38 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.017127 | 0.017127 | 0.017127 | 0.0 | 0.43 Other | | 0.1517 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18104 -3.2319323 -3.2319323 0.54158128 -0.46287229 0.62998694 1.4576292 -3.2319323 0 18200 -3.2319332 -3.2319332 -0.0021055093 -0.0035681925 0.0050772529 -0.0078255884 -3.2319332 0 18300 -3.2319332 -3.2319332 -0.0016687657 0.0030678177 0.0047648676 -0.012838982 -3.2319332 0 18400 -3.2319332 -3.2319332 6.0479909e-05 0.0004029436 -1.8109406e-05 -0.00020339447 -3.2319332 0 18460 -3.2319332 -3.2319332 -1.149814e-07 -8.3578863e-07 1.1237473e-06 -6.3290284e-07 -3.2319332 0 Loop time of 3.98093 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 = -3.23193226404 -3.23193324158 -3.23193324158 Force two-norm initial, final = 0.00245184 5.89366e-08 Force max component initial, final = 0.0020987 1.45194e-08 Final line search alpha, max atom move = 0.5 7.25972e-09 Iterations, force evaluations = 356 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.624 | 3.624 | 3.624 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08307 | 0.08307 | 0.08307 | 0.0 | 2.09 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.02 Other | | 0.2729 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18460 -3.231771 -3.231771 0.51976634 -0.43638597 0.59731099 1.398374 -3.231771 0 18500 -3.2317719 -3.2317719 -0.0034918193 0.081371235 -0.059276663 -0.032570029 -3.2317719 0 18600 -3.2317719 -3.2317719 0.0014816547 0.0042999314 0.0033401938 -0.0031951611 -3.2317719 0 18700 -3.2317719 -3.2317719 -0.00064095741 -0.0022824907 0.00095657316 -0.00059695469 -3.2317719 0 18800 -3.2317719 -3.2317719 0.00013919169 0.00062962219 0.0012896888 -0.0015017359 -3.2317719 0 18900 -3.2317719 -3.2317719 7.699297e-05 7.3050787e-05 7.0524973e-05 8.7403149e-05 -3.2317719 0 18990 -3.2317719 -3.2317719 -4.9583588e-06 -1.7159661e-05 -1.5510721e-05 1.7795306e-05 -3.2317719 0 Loop time of 5.90431 on 1 procs for 530 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 = -3.23177100947 -3.23177190849 -3.23177190849 Force two-norm initial, final = 0.0023454 4.49647e-08 Force max component initial, final = 0.00201344 2.56223e-08 Final line search alpha, max atom move = 1 2.56223e-08 Iterations, force evaluations = 530 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.262 | 5.262 | 5.262 | 0.0 | 89.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22443 | 0.22443 | 0.22443 | 0.0 | 3.80 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.041839 | 0.041839 | 0.041839 | 0.0 | 0.71 Other | | 0.3758 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18990 -3.2316172 -3.2316172 0.49685086 -0.41026853 0.56458239 1.3362387 -3.2316172 0 19000 -3.2316178 -3.2316178 -0.27934875 -0.31891454 -0.32891306 -0.19021864 -3.2316178 0 19100 -3.231618 -3.231618 -0.0016193905 -0.00031143119 -0.0070901889 0.0025434485 -3.231618 0 19200 -3.231618 -3.231618 -0.0041037013 -0.006891812 -0.010100708 0.0046814163 -3.231618 0 19300 -3.231618 -3.231618 -4.227607e-05 -0.00057761244 0.00034234244 0.0001084418 -3.231618 0 19400 -3.231618 -3.231618 9.2621257e-05 8.3025118e-06 0.00014884369 0.00012071757 -3.231618 0 19500 -3.231618 -3.231618 7.9594034e-05 0.00011707632 0.00010738981 1.4315966e-05 -3.231618 0 19600 -3.231618 -3.231618 3.3342659e-05 4.8724075e-05 -4.5142405e-06 5.5818143e-05 -3.231618 0 19700 -3.231618 -3.231618 2.3779658e-08 -6.5093074e-08 3.8504537e-07 -2.4861332e-07 -3.231618 0 19703 -3.231618 -3.231618 5.6282924e-06 1.0677167e-05 2.3062546e-06 3.901456e-06 -3.231618 0 Loop time of 7.95437 on 1 procs for 713 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23161715652 -3.23161797718 -3.23161797718 Force two-norm initial, final = 0.00223532 1.67435e-08 Force max component initial, final = 0.00192403 1.53744e-08 Final line search alpha, max atom move = 1 1.53744e-08 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1682 | 7.1682 | 7.1682 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26554 | 0.26554 | 0.26554 | 0.0 | 3.34 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.02 Other | | 0.5187 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19703 -3.231471 -3.231471 0.47295019 -0.3844545 0.53187841 1.2714267 -3.231471 0 19800 -3.2314717 -3.2314717 0.000259797 0.0035203065 -0.0023512673 -0.00038964825 -3.2314717 0 19900 -3.2314717 -3.2314717 0.00037796256 -0.0017067727 -0.0018185629 0.0046592232 -3.2314717 0 19935 -3.2314717 -3.2314717 -9.2979693e-06 6.5770023e-05 -9.3849105e-05 1.8517395e-07 -3.2314717 0 Loop time of 2.62313 on 1 procs for 232 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 = -3.23147097412 -3.23147171687 -3.23147171687 Force two-norm initial, final = 0.00212187 2.49606e-07 Force max component initial, final = 0.00183075 1.35138e-07 Final line search alpha, max atom move = 1 1.35138e-07 Iterations, force evaluations = 232 463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.383 | 2.383 | 2.383 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028205 | 0.028205 | 0.028205 | 0.0 | 1.08 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.02 Other | | 0.2112 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19935 -3.2313327 -3.2313327 0.44208922 -0.37010669 0.49907435 1.1973 -3.2313327 0 20000 -3.2313334 -3.2313334 -0.0067085653 -0.01849679 -0.004071181 0.0024422756 -3.2313334 0 20100 -3.2313334 -3.2313334 -0.0031300661 -0.0019638709 -0.011845407 0.0044190794 -3.2313334 0 20187 -3.2313334 -3.2313334 9.5752582e-05 0.00026069763 -0.00014542686 0.00017198697 -3.2313334 0 Loop time of 2.85248 on 1 procs for 252 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2313327098 -3.23133337238 -3.23133337238 Force two-norm initial, final = 0.00200076 5.8554e-07 Force max component initial, final = 0.00172406 3.75406e-07 Final line search alpha, max atom move = 1 3.75406e-07 Iterations, force evaluations = 252 503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5597 | 2.5597 | 2.5597 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04556 | 0.04556 | 0.04556 | 0.0 | 1.60 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.00 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.02 Other | | 0.2465 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20187 -3.2312026 -3.2312026 0.42241691 -0.33394263 0.46636124 1.1348321 -3.2312026 0 20200 -3.2312031 -3.2312031 0.030539718 0.051416461 0.0021744183 0.038028274 -3.2312031 0 20300 -3.2312032 -3.2312032 -0.00025822973 -0.0030358194 7.0638799e-05 0.0021904915 -3.2312032 0 20400 -3.2312032 -3.2312032 -0.0036622853 -0.0042811357 -0.0060142483 -0.00069147188 -3.2312032 0 20500 -3.2312032 -3.2312032 -0.00013937656 0.00032256864 -0.00066856846 -7.2129856e-05 -3.2312032 0 20542 -3.2312032 -3.2312032 -3.3795527e-06 -6.6220579e-06 -2.4827343e-06 -1.033866e-06 -3.2312032 0 Loop time of 4.01871 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 = -3.23120260269 -3.23120319457 -3.23120319457 Force two-norm initial, final = 0.00188614 3.23542e-07 Force max component initial, final = 0.00163415 5.83178e-08 Final line search alpha, max atom move = 0.5 2.91589e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6953 | 3.6953 | 3.6953 | 0.0 | 91.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083938 | 0.083938 | 0.083938 | 0.0 | 2.09 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.00 Modify | 0.021144 | 0.021144 | 0.021144 | 0.0 | 0.53 Other | | 0.2182 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20542 -3.2310808 -3.2310808 0.3959203 -0.30941863 0.4338711 1.0633084 -3.2310808 0 20600 -3.2310813 -3.2310813 0.04926219 0.021846456 0.073910162 0.052029953 -3.2310813 0 20700 -3.2310813 -3.2310813 3.2306834e-05 -0.0022557962 0.0016498677 0.00070284903 -3.2310813 0 20800 -3.2310813 -3.2310813 -0.0056451787 -0.0070626123 -0.0023139991 -0.0075589247 -3.2310813 0 20900 -3.2310813 -3.2310813 4.1439032e-05 0.00011201166 -6.1723385e-05 7.4028824e-05 -3.2310813 0 21000 -3.2310813 -3.2310813 -0.00022020554 -0.00016864437 -0.00040078361 -9.118863e-05 -3.2310813 0 21038 -3.2310813 -3.2310813 -9.8947133e-05 -4.9960316e-05 -0.0001312542 -0.00011562688 -3.2310813 0 Loop time of 5.55716 on 1 procs for 496 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 = -3.23108082073 -3.23108134003 -3.23108134003 Force two-norm initial, final = 0.00176441 2.64438e-07 Force max component initial, final = 0.00153119 1.89013e-07 Final line search alpha, max atom move = 1 1.89013e-07 Iterations, force evaluations = 496 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0917 | 5.0917 | 5.0917 | 0.0 | 91.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15546 | 0.15546 | 0.15546 | 0.0 | 2.80 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.02 Other | | 0.3086 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21038 -3.2309675 -3.2309675 0.37475098 -0.2848576 0.40367519 1.0054354 -3.2309675 0 21100 -3.230968 -3.230968 0.014010174 -0.0097280845 0.099394419 -0.047635813 -3.230968 0 21200 -3.230968 -3.230968 0.00041702846 0.011221893 0.006832902 -0.016803709 -3.230968 0 21300 -3.230968 -3.230968 -0.00041964486 0.0010804088 -0.00031008059 -0.0020292628 -3.230968 0 21400 -3.230968 -3.230968 -0.00020892792 -0.00027693634 4.1487952e-05 -0.00039133539 -3.230968 0 21500 -3.230968 -3.230968 -4.5016699e-05 -8.4857915e-05 3.3076165e-05 -8.3268347e-05 -3.230968 0 21600 -3.230968 -3.230968 -2.3304375e-06 -5.4243454e-06 2.1832898e-06 -3.750257e-06 -3.230968 0 21700 -3.230968 -3.230968 -1.0482772e-06 -2.1094806e-06 -4.806521e-07 -5.5469877e-07 -3.230968 0 21744 -3.230968 -3.230968 2.6864883e-10 1.8768874e-09 1.6061262e-10 -1.2315535e-09 -3.230968 0 Loop time of 7.91844 on 1 procs for 706 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 = -3.23096753152 -3.23096799426 -3.23096799426 Force two-norm initial, final = 0.00166081 4.3884e-10 Force max component initial, final = 0.00144788 7.99166e-11 Final line search alpha, max atom move = 0.5 3.99583e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.219 | 7.219 | 7.219 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13476 | 0.13476 | 0.13476 | 0.0 | 1.70 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.017913 | 0.017913 | 0.017913 | 0.0 | 0.23 Other | | 0.5465 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21744 -3.2308629 -3.2308629 0.34109923 -0.26067676 0.36871921 0.91525524 -3.2308629 0 21800 -3.2308633 -3.2308633 0.017147764 0.037825227 0.029174015 -0.01555595 -3.2308633 0 21900 -3.2308633 -3.2308633 4.7211007e-05 -0.00035539523 -0.00052939422 0.0010264225 -3.2308633 0 22000 -3.2308633 -3.2308633 -2.8392103e-06 7.8362079e-05 8.8183721e-05 -0.00017506343 -3.2308633 0 22100 -3.2308633 -3.2308633 -1.9623296e-06 -2.5936281e-06 -1.5977269e-06 -1.6956338e-06 -3.2308633 0 22104 -3.2308633 -3.2308633 4.4083937e-09 -4.2428007e-08 -3.8963176e-07 4.4528495e-07 -3.2308633 0 Loop time of 4.0471 on 1 procs for 360 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 = -3.23086292371 -3.23086330881 -3.23086330881 Force two-norm initial, final = 0.00151431 1.34483e-09 Force max component initial, final = 0.00131805 6.41247e-10 Final line search alpha, max atom move = 0.5 3.20624e-10 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4913 | 3.4913 | 3.4913 | 0.0 | 86.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20148 | 0.20148 | 0.20148 | 0.0 | 4.98 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.00 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.02 Other | | 0.3534 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25057 ave 25057 max 25057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25057 Ave neighs/atom = 216.009 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22104 -3.2307671 -3.2307671 0.31289614 -0.23675808 0.3362875 0.839159 -3.2307671 0 22200 -3.2307674 -3.2307674 -0.055156998 -0.046227715 -0.03693653 -0.08230675 -3.2307674 0 22300 -3.2307674 -3.2307674 0.004141722 0.0052057769 0.0051413439 0.0020780453 -3.2307674 0 22400 -3.2307674 -3.2307674 -0.0011219533 -0.0015625772 -0.0020450591 0.00024177643 -3.2307674 0 22500 -3.2307674 -3.2307674 2.3245787e-05 -9.9686877e-05 9.7894704e-05 7.1529534e-05 -3.2307674 0 22511 -3.2307674 -3.2307674 -9.5502388e-07 7.5770149e-05 2.1512811e-05 -0.00010014803 -3.2307674 0 Loop time of 4.50903 on 1 procs for 407 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 = -3.23076707975 -3.23076740361 -3.23076740361 Force two-norm initial, final = 0.00138673 2.05323e-07 Force max component initial, final = 0.00120848 1.44224e-07 Final line search alpha, max atom move = 1 1.44224e-07 Iterations, force evaluations = 407 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1082 | 4.1082 | 4.1082 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070494 | 0.070494 | 0.070494 | 0.0 | 1.56 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.02 Other | | 0.3293 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22511 -3.2306801 -3.2306801 0.28421744 -0.21301775 0.30395308 0.76171698 -3.2306801 0 22600 -3.2306804 -3.2306804 -0.0036661949 -0.0049187701 -0.0043869178 -0.0016928968 -3.2306804 0 22700 -3.2306804 -3.2306804 -0.0020333443 -0.0024514036 -0.002226593 -0.0014220364 -3.2306804 0 22800 -3.2306804 -3.2306804 7.5843394e-05 6.2685119e-05 7.259841e-05 9.2246654e-05 -3.2306804 0 22864 -3.2306804 -3.2306804 -1.3278103e-06 3.028735e-06 1.0220311e-06 -8.0341972e-06 -3.2306804 0 Loop time of 3.93631 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 = -3.23068012915 -3.23068039628 -3.23068039628 Force two-norm initial, final = 0.00125748 1.51116e-08 Force max component initial, final = 0.00109698 1.15703e-08 Final line search alpha, max atom move = 0.5 5.78516e-09 Iterations, force evaluations = 353 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5346 | 3.5346 | 3.5346 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050413 | 0.050413 | 0.050413 | 0.0 | 1.28 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.02 Other | | 0.3504 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22864 -3.2306022 -3.2306022 0.25802913 -0.18180322 0.27165168 0.68423894 -3.2306022 0 22900 -3.2306024 -3.2306024 -0.028971433 -0.061386321 0.020395026 -0.045923005 -3.2306024 0 23000 -3.2306024 -3.2306024 -0.00017404695 0.00025593289 -0.0015462281 0.00076815432 -3.2306024 0 23100 -3.2306024 -3.2306024 0.00025808449 0.00019747834 0.00031558333 0.0002611918 -3.2306024 0 23200 -3.2306024 -3.2306024 1.2365462e-06 1.1180893e-05 2.6074632e-07 -7.732001e-06 -3.2306024 0 23218 -3.2306024 -3.2306024 -2.79453e-09 -3.0976331e-08 1.8331675e-08 4.261066e-09 -3.2306024 0 Loop time of 4.00395 on 1 procs for 354 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23060219878 -3.23060241437 -3.23060241437 Force two-norm initial, final = 0.00112561 3.00566e-09 Force max component initial, final = 0.000985414 6.74158e-10 Final line search alpha, max atom move = 1 6.74158e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7445 | 3.7445 | 3.7445 | 0.0 | 93.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066992 | 0.066992 | 0.066992 | 0.0 | 1.67 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.02 Other | | 0.1914 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23218 -3.2305334 -3.2305334 0.22557028 -0.16669764 0.23944297 0.60396552 -3.2305334 0 23300 -3.2305335 -3.2305335 -0.024052918 -0.0029128886 -0.042986862 -0.026259005 -3.2305335 0 23400 -3.2305335 -3.2305335 0.00019721006 -0.0055158559 0.0052258771 0.000881609 -3.2305335 0 23500 -3.2305335 -3.2305335 0.0021330464 0.0042974293 -3.5693033e-06 0.0021052792 -3.2305335 0 23573 -3.2305335 -3.2305335 -1.1589752e-07 2.765979e-05 1.8650573e-05 -4.6658056e-05 -3.2305335 0 Loop time of 3.96234 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 = -3.23053335361 -3.23053352181 -3.23053352181 Force two-norm initial, final = 0.00099555 1.07955e-07 Force max component initial, final = 0.00086982 6.71959e-08 Final line search alpha, max atom move = 0.5 3.3598e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5102 | 3.5102 | 3.5102 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10053 | 0.10053 | 0.10053 | 0.0 | 2.54 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.02 Other | | 0.3506 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23573 -3.2304737 -3.2304737 0.19580512 -0.14363824 0.2073281 0.52372551 -3.2304737 0 23600 -3.2304738 -3.2304738 0.044814804 0.046438246 0.039432183 0.048573983 -3.2304738 0 23700 -3.2304738 -3.2304738 0.0035650684 -0.0031967667 0.010296856 0.0035951158 -3.2304738 0 23800 -3.2304738 -3.2304738 3.7455841e-05 -0.0013901932 0.0016092083 -0.0001066476 -3.2304738 0 23900 -3.2304738 -3.2304738 -2.5538128e-05 -5.2081297e-05 8.7030811e-06 -3.3236168e-05 -3.2304738 0 23928 -3.2304738 -3.2304738 -5.272779e-08 -1.5997415e-07 1.4474961e-07 -1.4295883e-07 -3.2304738 0 Loop time of 4.01944 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 = -3.23047366611 -3.23047379273 -3.23047379273 Force two-norm initial, final = 0.000862867 2.05017e-08 Force max component initial, final = 0.000754269 3.66509e-09 Final line search alpha, max atom move = 0.5 1.83254e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7174 | 3.7174 | 3.7174 | 0.0 | 92.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1332 | 0.1332 | 0.1332 | 0.0 | 3.31 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.02 Other | | 0.1679 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23928 -3.2304232 -3.2304232 0.16577863 -0.12080554 0.17524483 0.4428966 -3.2304232 0 24000 -3.2304233 -3.2304233 -0.0089191546 -0.031399917 0.014140899 -0.0094984453 -3.2304233 0 24100 -3.2304233 -3.2304233 -0.0014391576 -0.00055423546 -0.0023825356 -0.0013807017 -3.2304233 0 24200 -3.2304233 -3.2304233 9.5664619e-07 -7.7092326e-06 1.1794135e-05 -1.2149636e-06 -3.2304233 0 24283 -3.2304233 -3.2304233 -1.3783514e-10 -2.7699053e-09 -1.0030476e-09 3.3594475e-09 -3.2304233 0 Loop time of 3.95535 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 = -3.23042320006 -3.23042329082 -3.23042329082 Force two-norm initial, final = 0.000729482 9.38511e-10 Force max component initial, final = 0.000637866 2.07685e-10 Final line search alpha, max atom move = 0.5 1.03843e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5725 | 3.5725 | 3.5725 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11729 | 0.11729 | 0.11729 | 0.0 | 2.97 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.00 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.02 Other | | 0.2646 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24283 -3.230382 -3.230382 0.13553698 -0.098092944 0.14324276 0.36146113 -3.230382 0 24300 -3.2303821 -3.2303821 0.002492975 -0.005096438 0.024917035 -0.012341672 -3.2303821 0 24400 -3.2303821 -3.2303821 0.00077202089 0.00071961517 0.00029466575 0.0013017818 -3.2303821 0 24500 -3.2303821 -3.2303821 -3.2275467e-05 -2.2425474e-05 -5.9393888e-05 -1.5007038e-05 -3.2303821 0 24553 -3.2303821 -3.2303821 -5.9523402e-06 -2.9478241e-05 5.4552031e-06 6.1660174e-06 -3.2303821 0 Loop time of 3.03482 on 1 procs for 270 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23038200795 -3.2303820686 -3.2303820686 Force two-norm initial, final = 0.000595363 4.42896e-08 Force max component initial, final = 0.000520586 4.24558e-08 Final line search alpha, max atom move = 1 4.24558e-08 Iterations, force evaluations = 270 539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.799 | 2.799 | 2.799 | 0.0 | 92.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063756 | 0.063756 | 0.063756 | 0.0 | 2.10 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.0016577 | 0.0016577 | 0.0016577 | 0.0 | 0.05 Other | | 0.1702 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25041 ave 25041 max 25041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25041 Ave neighs/atom = 215.871 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24553 -3.2303501 -3.2303501 0.10511925 -0.075535029 0.11130296 0.27958981 -3.2303501 0 24600 -3.2303502 -3.2303502 0.028095258 0.03250489 0.043170507 0.0086103763 -3.2303502 0 24700 -3.2303502 -3.2303502 -0.00019913102 5.7636157e-05 -0.00037418236 -0.00028084685 -3.2303502 0 24800 -3.2303502 -3.2303502 6.3064696e-07 2.8141126e-06 -4.1169515e-07 -5.1047661e-07 -3.2303502 0 24889 -3.2303502 -3.2303502 -2.4105545e-07 -1.1856704e-07 1.096426e-08 -6.1556356e-07 -3.2303502 0 Loop time of 3.74692 on 1 procs for 336 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 = -3.23035013163 -3.23035016808 -3.23035016808 Force two-norm initial, final = 0.00046074 1.18864e-09 Force max component initial, final = 0.000402676 8.86558e-10 Final line search alpha, max atom move = 1 8.86558e-10 Iterations, force evaluations = 336 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3988 | 3.3988 | 3.3988 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098206 | 0.098206 | 0.098206 | 0.0 | 2.62 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.02 Other | | 0.249 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24889 -3.2303276 -3.2303276 0.074586551 -0.053019887 0.079401866 0.19737767 -3.2303276 0 24900 -3.2303276 -3.2303276 0.0072129713 -0.0023533994 0.0045447754 0.019447538 -3.2303276 0 25000 -3.2303276 -3.2303276 0.00055441795 -0.00063156994 -0.0012140832 0.003508907 -3.2303276 0 25100 -3.2303276 -3.2303276 -3.7755649e-05 -3.932218e-05 -8.0274032e-05 6.3292631e-06 -3.2303276 0 25155 -3.2303276 -3.2303276 2.6353952e-05 3.9549629e-05 2.4551777e-05 1.496045e-05 -3.2303276 0 Loop time of 2.95334 on 1 procs for 266 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 = -3.23032760302 -3.23032762135 -3.23032762135 Force two-norm initial, final = 0.000325696 7.18486e-08 Force max component initial, final = 0.000284273 5.69615e-08 Final line search alpha, max atom move = 1 5.69615e-08 Iterations, force evaluations = 266 531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7046 | 2.7046 | 2.7046 | 0.0 | 91.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078382 | 0.078382 | 0.078382 | 0.0 | 2.65 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.02 Other | | 0.1696 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24993 ave 24993 max 24993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24993 Ave neighs/atom = 215.457 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25155 -3.2303144 -3.2303144 0.043990329 -0.030572257 0.047572593 0.11497065 -3.2303144 0 25200 -3.2303145 -3.2303145 -0.0026578457 -0.0031412847 -0.0039999645 -0.00083228792 -3.2303145 0 25281 -3.2303145 -3.2303145 0.00057086277 0.00053488847 0.00092235656 0.0002553433 -3.2303145 0 Loop time of 1.45559 on 1 procs for 126 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 = -3.23031444458 -3.23031445093 -3.23031445093 Force two-norm initial, final = 0.00019046 1.59603e-06 Force max component initial, final = 0.000165587 1.32843e-06 Final line search alpha, max atom move = 1 1.32843e-06 Iterations, force evaluations = 126 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3097 | 1.3097 | 1.3097 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071968 | 0.071968 | 0.071968 | 0.0 | 4.94 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.02 Other | | 0.07354 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 25281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25281 -3.2303107 -3.2303107 0.013868948 -0.0077227952 0.016650191 0.032679447 -3.2303107 0 25300 -3.2303107 -3.2303107 -0.00026341337 -0.0013729331 0.00047693428 0.00010575871 -3.2303107 0 25400 -3.2303107 -3.2303107 -0.00011614939 -6.6154231e-05 -0.00018563984 -9.6654091e-05 -3.2303107 0 25500 -3.2303107 -3.2303107 -2.3496561e-05 -8.9247253e-05 8.3011724e-05 -6.4254156e-05 -3.2303107 0 25600 -3.2303107 -3.2303107 -9.3175462e-06 6.9527065e-06 -2.5027939e-05 -9.8774059e-06 -3.2303107 0 25700 -3.2303107 -3.2303107 3.2595631e-06 6.6808613e-06 6.5348873e-06 -3.4370593e-06 -3.2303107 0 25800 -3.2303107 -3.2303107 3.4909972e-07 2.690833e-07 3.6317278e-08 7.4189859e-07 -3.2303107 0 25900 -3.2303107 -3.2303107 2.9814473e-10 -6.4896594e-11 5.4369184e-10 4.1563895e-10 -3.2303107 0 25936 -3.2303107 -3.2303107 1.1385569e-10 2.6763017e-10 3.956045e-10 -3.216676e-10 -3.2303107 0 Loop time of 7.38571 on 1 procs for 655 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23031066954 -3.23031067011 -3.23031067011 Force two-norm initial, final = 5.59052e-05 8.83655e-13 Force max component initial, final = 4.70668e-05 5.69772e-13 Final line search alpha, max atom move = 1 5.69772e-13 Iterations, force evaluations = 655 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.687 | 6.687 | 6.687 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17123 | 0.17123 | 0.17123 | 0.0 | 2.32 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0016294 | 0.0016294 | 0.0016294 | 0.0 | 0.02 Other | | 0.5256 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 25936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25936 -3.2303163 -3.2303163 -0.017370143 0.014066764 -0.016067355 -0.050109838 -3.2303163 0 26000 -3.2303163 -3.2303163 -8.1150314e-06 -0.0017386821 -0.00044159822 0.0021559352 -3.2303163 0 26100 -3.2303163 -3.2303163 -4.0699424e-06 -0.00039670262 0.000244245 0.00014024779 -3.2303163 0 26177 -3.2303163 -3.2303163 -1.0253118e-06 -7.8278756e-06 1.7927993e-05 -1.3176052e-05 -3.2303163 0 Loop time of 2.72829 on 1 procs for 241 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 = -3.23031628211 -3.23031628314 -3.23031628314 Force two-norm initial, final = 8.05172e-05 6.18175e-08 Force max component initial, final = 7.21711e-05 2.58209e-08 Final line search alpha, max atom move = 0.5 1.29105e-08 Iterations, force evaluations = 241 481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5654 | 2.5654 | 2.5654 | 0.0 | 94.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10999 | 0.10999 | 0.10999 | 0.0 | 4.03 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.02 Other | | 0.05228 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 26177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26177 -3.2303313 -3.2303313 -0.048001173 0.036377878 -0.047828241 -0.13255316 -3.2303313 0 26200 -3.2303313 -3.2303313 0.0010551269 0.0045698142 -0.0037425415 0.0023381079 -3.2303313 0 26300 -3.2303313 -3.2303313 0.0014818944 0.00098987987 0.0016353244 0.0018204791 -3.2303313 0 26400 -3.2303313 -3.2303313 0.00017766662 0.00033674474 0.0003475178 -0.00015126269 -3.2303313 0 26500 -3.2303313 -3.2303313 -8.3035273e-05 -0.00023134617 0.0001455577 -0.00016331735 -3.2303313 0 26508 -3.2303313 -3.2303313 0.00015595718 0.00040050636 0.00033030702 -0.00026294184 -3.2303313 0 Loop time of 3.71058 on 1 procs for 331 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23033127751 -3.23033128522 -3.23033128522 Force two-norm initial, final = 0.000215656 8.41916e-07 Force max component initial, final = 0.00019091 5.7683e-07 Final line search alpha, max atom move = 1 5.7683e-07 Iterations, force evaluations = 331 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4277 | 3.4277 | 3.4277 | 0.0 | 92.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049671 | 0.049671 | 0.049671 | 0.0 | 1.34 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.02 Other | | 0.2323 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 26508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26508 -3.2303556 -3.2303556 -0.078395506 0.059124003 -0.079287146 -0.21502337 -3.2303556 0 26600 -3.2303557 -3.2303557 -0.0089927563 -0.011188076 -0.010297541 -0.0054926519 -3.2303557 0 26700 -3.2303557 -3.2303557 -0.0032252319 -0.005230956 -0.0040907142 -0.00035402562 -3.2303557 0 26800 -3.2303557 -3.2303557 -0.00054387261 -0.0011854442 -0.00079560929 0.00034943567 -3.2303557 0 26900 -3.2303557 -3.2303557 2.5956724e-05 0.00036062124 -0.00025586853 -2.6882539e-05 -3.2303557 0 27000 -3.2303557 -3.2303557 1.8644558e-05 -2.5055352e-05 7.640823e-05 4.5807971e-06 -3.2303557 0 27100 -3.2303557 -3.2303557 6.5223904e-07 1.0924376e-06 4.3858545e-07 4.2569405e-07 -3.2303557 0 27200 -3.2303557 -3.2303557 8.1528665e-07 1.2862043e-06 3.7102104e-07 7.8863466e-07 -3.2303557 0 27212 -3.2303557 -3.2303557 -1.9356384e-09 -2.7746159e-08 2.5804403e-08 -3.865159e-09 -3.2303557 0 Loop time of 7.89554 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 = -3.23035564197 -3.2303556625 -3.2303556625 Force two-norm initial, final = 0.000350886 9.07786e-11 Force max component initial, final = 0.000309688 3.99612e-11 Final line search alpha, max atom move = 0.5 1.99806e-11 Iterations, force evaluations = 704 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1344 | 7.1344 | 7.1344 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25099 | 0.25099 | 0.25099 | 0.0 | 3.18 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.038227 | 0.038227 | 0.038227 | 0.0 | 0.48 Other | | 0.4716 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 27212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27212 -3.2303894 -3.2303894 -0.1089827 0.081103821 -0.11138915 -0.29666277 -3.2303894 0 27300 -3.2303894 -3.2303894 0.00012629007 -0.00014232281 0.00011749889 0.00040369415 -3.2303894 0 27400 -3.2303894 -3.2303894 1.045529e-05 6.9634294e-06 -2.4705212e-05 4.9107652e-05 -3.2303894 0 27406 -3.2303894 -3.2303894 -9.4036757e-06 2.8503541e-05 -1.4612216e-05 -4.2102352e-05 -3.2303894 0 Loop time of 2.18993 on 1 procs for 194 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 = -3.2303893523 -3.23038939188 -3.23038939188 Force two-norm initial, final = 0.000485083 9.61913e-08 Force max component initial, final = 0.000427267 6.06378e-08 Final line search alpha, max atom move = 0.5 3.03189e-08 Iterations, force evaluations = 194 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.086 | 2.086 | 2.086 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025931 | 0.025931 | 0.025931 | 0.0 | 1.18 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.02 Other | | 0.07747 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 27406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27406 -3.2304324 -3.2304324 -0.13926176 0.10357952 -0.14318438 -0.37818044 -3.2304324 0 27500 -3.2304324 -3.2304324 -0.00012514543 0.00094879201 -0.0007362786 -0.00058794969 -3.2304324 0 27600 -3.2304324 -3.2304324 8.8985264e-05 -0.00087171635 0.00057641966 0.00056225248 -3.2304324 0 27700 -3.2304324 -3.2304324 -7.6734618e-07 -9.9110608e-07 -4.4886782e-07 -8.6206466e-07 -3.2304324 0 27790 -3.2304324 -3.2304324 5.9892445e-08 -2.3413117e-08 7.92339e-08 1.2385655e-07 -3.2304324 0 Loop time of 4.31946 on 1 procs for 384 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 = -3.23043237602 -3.23043244065 -3.23043244065 Force two-norm initial, final = 0.000619121 2.24736e-10 Force max component initial, final = 0.00054467 1.78383e-10 Final line search alpha, max atom move = 1 1.78383e-10 Iterations, force evaluations = 384 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8596 | 3.8596 | 3.8596 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10484 | 0.10484 | 0.10484 | 0.0 | 2.43 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.017169 | 0.017169 | 0.017169 | 0.0 | 0.40 Other | | 0.3377 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 27790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27790 -3.2304847 -3.2304847 -0.16931774 0.12608888 -0.1749669 -0.4590752 -3.2304847 0 27800 -3.2304847 -3.2304847 0.032387107 0.084557356 -0.0052189161 0.017822881 -3.2304847 0 27900 -3.2304848 -3.2304848 -2.324382e-05 0.0078285577 -0.0053835591 -0.0025147301 -3.2304848 0 28000 -3.2304848 -3.2304848 -0.0025569547 -0.0019817109 -0.00265648 -0.0030326733 -3.2304848 0 28100 -3.2304848 -3.2304848 -1.140069e-05 -2.860671e-05 3.0172833e-06 -8.6126419e-06 -3.2304848 0 28143 -3.2304848 -3.2304848 -1.1736124e-07 -1.6098748e-06 8.018142e-07 4.5597687e-07 -3.2304848 0 Loop time of 3.95717 on 1 procs for 353 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 = -3.23048467061 -3.23048476613 -3.23048476613 Force two-norm initial, final = 0.000752326 4.01371e-09 Force max component initial, final = 0.000661172 2.31856e-09 Final line search alpha, max atom move = 0.5 1.15928e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6377 | 3.6377 | 3.6377 | 0.0 | 91.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066832 | 0.066832 | 0.066832 | 0.0 | 1.69 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.02 Other | | 0.2517 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28143 -3.2305462 -3.2305462 -0.19913467 0.14873904 -0.20678649 -0.53935656 -3.2305462 0 28200 -3.2305463 -3.2305463 -0.020391262 0.00070805785 -0.025709549 -0.036172293 -3.2305463 0 28300 -3.2305463 -3.2305463 0.00017370043 -0.0014176923 0.0040161585 -0.0020773648 -3.2305463 0 28400 -3.2305463 -3.2305463 2.1880179e-05 4.4870381e-05 4.1018833e-06 1.6668272e-05 -3.2305463 0 28423 -3.2305463 -3.2305463 -1.1224565e-06 -1.9774644e-06 9.9031873e-07 -2.3802238e-06 -3.2305463 0 Loop time of 3.17785 on 1 procs for 280 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23054618289 -3.23054631506 -3.23054631506 Force two-norm initial, final = 0.000884769 5.29904e-09 Force max component initial, final = 0.000776788 3.42803e-09 Final line search alpha, max atom move = 1 3.42803e-09 Iterations, force evaluations = 280 559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9245 | 2.9245 | 2.9245 | 0.0 | 92.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048219 | 0.048219 | 0.048219 | 0.0 | 1.52 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.016943 | 0.016943 | 0.016943 | 0.0 | 0.53 Other | | 0.1881 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28423 -3.2306168 -3.2306168 -0.22865792 0.17152741 -0.23863576 -0.6188654 -3.2306168 0 28500 -3.230617 -3.230617 -0.006685729 -0.0050179475 -0.00088693969 -0.0141523 -3.230617 0 28600 -3.230617 -3.230617 -0.00044258213 -0.00027576496 -0.00046382885 -0.00058815258 -3.230617 0 28700 -3.230617 -3.230617 -0.00037257301 -0.00055072412 -0.00035136329 -0.00021563162 -3.230617 0 28776 -3.230617 -3.230617 -3.8169419e-07 -4.6599679e-07 -8.270105e-07 1.4792472e-07 -3.230617 0 Loop time of 3.95599 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 = -3.23061684858 -3.23061702294 -3.23061702294 Force two-norm initial, final = 0.00101623 4.11666e-09 Force max component initial, final = 0.000891288 1.19104e-09 Final line search alpha, max atom move = 0.5 5.95522e-10 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6348 | 3.6348 | 3.6348 | 0.0 | 91.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08848 | 0.08848 | 0.08848 | 0.0 | 2.24 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.02 Other | | 0.2318 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28776 -3.2306966 -3.2306966 -0.26084783 0.18634439 -0.27052106 -0.69836682 -3.2306966 0 28800 -3.2306968 -3.2306968 0.010424007 -0.012548416 0.016078554 0.027741884 -3.2306968 0 28900 -3.2306968 -3.2306968 -0.0016472276 -7.2429957e-05 -0.0029476127 -0.0019216402 -3.2306968 0 28999 -3.2306968 -3.2306968 -0.00014859013 -0.00022826306 0.00013120104 -0.00034870836 -3.2306968 0 Loop time of 2.5225 on 1 procs for 223 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 = -3.23069659446 -3.23069681682 -3.23069681682 Force two-norm initial, final = 0.00114496 6.30326e-07 Force max component initial, final = 0.00100577 5.02203e-07 Final line search alpha, max atom move = 1 5.02203e-07 Iterations, force evaluations = 223 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2961 | 2.2961 | 2.2961 | 0.0 | 91.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093501 | 0.093501 | 0.093501 | 0.0 | 3.71 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.02 Other | | 0.1322 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28999 -3.2307854 -3.2307854 -0.28687505 0.2171113 -0.30231243 -0.77542403 -3.2307854 0 29000 -3.2307854 -3.2307854 0.16031523 0.28127204 0.1148882 0.084785459 -3.2307854 0 29100 -3.2307856 -3.2307856 -0.010579083 -0.0099476593 -0.024252289 0.0024627011 -3.2307856 0 29200 -3.2307856 -3.2307856 0.0048286413 0.0024290119 0.0061135554 0.0059433568 -3.2307856 0 29300 -3.2307856 -3.2307856 -0.00035262884 0.00075177693 -0.00054314843 -0.001266515 -3.2307856 0 29354 -3.2307856 -3.2307856 -2.378283e-07 4.1748087e-07 -1.5106085e-06 3.7964278e-07 -3.2307856 0 Loop time of 4.02403 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 = -3.23078535328 -3.23078562767 -3.23078562767 Force two-norm initial, final = 0.0012758 6.88658e-08 Force max component initial, final = 0.00111673 1.31804e-08 Final line search alpha, max atom move = 0.5 6.59019e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.682 | 3.682 | 3.682 | 0.0 | 91.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083535 | 0.083535 | 0.083535 | 0.0 | 2.08 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.00 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.02 Other | | 0.2575 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29354 -3.230883 -3.230883 -0.31507194 0.24066414 -0.33440668 -0.85147327 -3.230883 0 29400 -3.2308833 -3.2308833 0.0475136 0.080393869 -0.011902487 0.074049417 -3.2308833 0 29500 -3.2308833 -3.2308833 0.0021008331 -0.002627553 0.005540947 0.0033891054 -3.2308833 0 29579 -3.2308833 -3.2308833 -1.4066425e-05 -3.5471591e-05 -1.46014e-07 -6.5816711e-06 -3.2308833 0 Loop time of 2.52171 on 1 procs for 225 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 = -3.23088299735 -3.23088332881 -3.23088332881 Force two-norm initial, final = 0.00140302 8.78388e-08 Force max component initial, final = 0.00122624 5.10827e-08 Final line search alpha, max atom move = 1 5.10827e-08 Iterations, force evaluations = 225 449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2638 | 2.2638 | 2.2638 | 0.0 | 89.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076462 | 0.076462 | 0.076462 | 0.0 | 3.03 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.02 Other | | 0.1808 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29579 -3.2309894 -3.2309894 -0.34292831 0.26417423 -0.36640561 -0.92655355 -3.2309894 0 29600 -3.2309898 -3.2309898 0.0023143068 0.0004053068 0.0047620361 0.0017755776 -3.2309898 0 29700 -3.2309898 -3.2309898 0.0026247778 0.0045809532 0.00019739858 0.0030959815 -3.2309898 0 29779 -3.2309898 -3.2309898 1.9222983e-05 -2.928736e-05 0.00015079612 -6.3839808e-05 -3.2309898 0 Loop time of 2.27098 on 1 procs for 200 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 = -3.23098940817 -3.23098980139 -3.23098980139 Force two-norm initial, final = 0.00152886 3.26815e-07 Force max component initial, final = 0.00133434 2.1716e-07 Final line search alpha, max atom move = 1 2.1716e-07 Iterations, force evaluations = 200 399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0375 | 2.0375 | 2.0375 | 0.0 | 89.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059407 | 0.059407 | 0.059407 | 0.0 | 2.62 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.02 Other | | 0.1736 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29779 -3.2311045 -3.2311045 -0.37017699 0.2879694 -0.39829433 -1.000206 -3.2311045 0 29800 -3.2311049 -3.2311049 0.0036355967 -0.012567934 0.019201669 0.0042730546 -3.2311049 0 29900 -3.2311049 -3.2311049 -0.0042389015 -0.0092416061 0.0003096499 -0.0037847483 -3.2311049 0 30000 -3.2311049 -3.2311049 -9.8311484e-05 5.7037547e-05 0.00052306843 -0.00087504043 -3.2311049 0 30100 -3.2311049 -3.2311049 -7.349699e-06 5.7939264e-05 -0.00014050525 6.0516885e-05 -3.2311049 0 30135 -3.2311049 -3.2311049 3.8614784e-08 -1.5587364e-07 3.5556182e-07 -8.384382e-08 -3.2311049 0 Loop time of 4.02023 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 = -3.23110445122 -3.23110490988 -3.23110490988 Force two-norm initial, final = 0.00165283 1.98303e-08 Force max component initial, final = 0.00144038 4.10225e-09 Final line search alpha, max atom move = 0.5 2.05112e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6704 | 3.6704 | 3.6704 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14902 | 0.14902 | 0.14902 | 0.0 | 3.71 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.00 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.02 Other | | 0.1997 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30135 -3.231228 -3.231228 -0.39685284 0.31204723 -0.43051801 -1.0720877 -3.231228 0 30200 -3.2312285 -3.2312285 -0.0070891415 -0.015650342 -0.015586091 0.0099690082 -3.2312285 0 30300 -3.2312285 -3.2312285 -0.005522473 -0.0070960862 -0.0077984454 -0.0016728873 -3.2312285 0 30400 -3.2312285 -3.2312285 -0.00016454486 -0.00017899027 -0.00018695592 -0.00012768839 -3.2312285 0 30472 -3.2312285 -3.2312285 3.7314697e-05 4.4433403e-05 4.7388535e-05 2.0122154e-05 -3.2312285 0 Loop time of 3.82158 on 1 procs for 337 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 = -3.23122797276 -3.23122850061 -3.23122850061 Force two-norm initial, final = 0.00177471 9.80546e-08 Force max component initial, final = 0.00154386 6.82408e-08 Final line search alpha, max atom move = 1 6.82408e-08 Iterations, force evaluations = 337 673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5155 | 3.5155 | 3.5155 | 0.0 | 91.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083437 | 0.083437 | 0.083437 | 0.0 | 2.18 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.02 Other | | 0.2217 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30472 -3.2313598 -3.2313598 -0.42278074 0.33641841 -0.46257309 -1.1421875 -3.2313598 0 30500 -3.2313604 -3.2313604 -0.028357071 -0.06017001 0.0062181153 -0.031119319 -3.2313604 0 30600 -3.2313604 -3.2313604 0.0050023119 0.003252679 0.0035404426 0.0082138139 -3.2313604 0 30700 -3.2313604 -3.2313604 -0.00043530872 -0.00057063031 -0.0001955248 -0.00053977105 -3.2313604 0 30800 -3.2313604 -3.2313604 1.6850289e-06 -2.4710617e-07 1.9762386e-06 3.3259542e-06 -3.2313604 0 30827 -3.2313604 -3.2313604 -8.3413574e-10 -2.684407e-08 1.6312821e-08 8.0288416e-09 -3.2313604 0 Loop time of 4.02577 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 = -3.23135980027 -3.23136040014 -3.23136040014 Force two-norm initial, final = 0.00189424 9.26325e-10 Force max component initial, final = 0.00164478 1.78148e-10 Final line search alpha, max atom move = 0.5 8.90738e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7038 | 3.7038 | 3.7038 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055233 | 0.055233 | 0.055233 | 0.0 | 1.37 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.02 Other | | 0.2657 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30827 -3.2314997 -3.2314997 -0.44801921 0.36099304 -0.49474138 -1.2103093 -3.2314997 0 30900 -3.2315004 -3.2315004 -0.034344615 -0.045904055 0.010649614 -0.067779404 -3.2315004 0 31000 -3.2315004 -3.2315004 0.00034819007 0.0017695094 -4.9013377e-06 -0.00072003786 -3.2315004 0 31100 -3.2315004 -3.2315004 -4.9082077e-08 1.6562781e-06 -1.7361391e-06 -6.7385282e-08 -3.2315004 0 31183 -3.2315004 -3.2315004 4.9297933e-09 3.7107332e-09 -4.3274131e-09 1.540606e-08 -3.2315004 0 Loop time of 4.04245 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 = -3.23149973903 -3.23150041345 -3.23150041345 Force two-norm initial, final = 0.00201127 2.12343e-10 Force max component initial, final = 0.00174283 4.20553e-11 Final line search alpha, max atom move = 0.5 2.10277e-11 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7404 | 3.7404 | 3.7404 | 0.0 | 92.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051609 | 0.051609 | 0.051609 | 0.0 | 1.28 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.03 Other | | 0.2491 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31183 -3.2316476 -3.2316476 -0.47237999 0.38591855 -0.52686932 -1.2761892 -3.2316476 0 31200 -3.2316483 -3.2316483 0.030714729 0.18118082 0.018073798 -0.10711043 -3.2316483 0 31300 -3.2316483 -3.2316483 0.00010282521 -0.00056310816 0.0018258009 -0.00095421708 -3.2316483 0 31400 -3.2316483 -3.2316483 3.8970798e-05 -0.00016979412 0.00057205696 -0.00028535044 -3.2316483 0 31500 -3.2316483 -3.2316483 9.5947628e-07 6.0561365e-06 3.9557821e-06 -7.1334897e-06 -3.2316483 0 Loop time of 3.59084 on 1 procs for 317 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 = -3.23164757118 -3.23164832201 -3.23164832201 Force two-norm initial, final = 0.00212546 1.48228e-08 Force max component initial, final = 0.00183765 1.02719e-08 Final line search alpha, max atom move = 1 1.02719e-08 Iterations, force evaluations = 317 633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2594 | 3.2594 | 3.2594 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099419 | 0.099419 | 0.099419 | 0.0 | 2.77 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.017075 | 0.017075 | 0.017075 | 0.0 | 0.48 Other | | 0.2148 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31500 -3.2318031 -3.2318031 -0.49581768 0.41116804 -0.55898466 -1.3396364 -3.2318031 0 31600 -3.2318039 -3.2318039 0.0035210707 0.0069954242 -0.0017678985 0.0053356864 -3.2318039 0 31700 -3.2318039 -3.2318039 0.00069321696 0.00032286659 0.00049133672 0.0012654476 -3.2318039 0 31795 -3.2318039 -3.2318039 9.9816925e-07 2.5414579e-06 1.4183003e-06 -9.652505e-07 -3.2318039 0 Loop time of 3.3452 on 1 procs for 295 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 = -3.23180305326 -3.23180388171 -3.23180388171 Force two-norm initial, final = 0.00223655 5.59051e-09 Force max component initial, final = 0.00192897 3.65935e-09 Final line search alpha, max atom move = 1 3.65935e-09 Iterations, force evaluations = 295 589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1218 | 3.1218 | 3.1218 | 0.0 | 93.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015104 | 0.015104 | 0.015104 | 0.0 | 0.45 Output | 0.016389 | 0.016389 | 0.016389 | 0.0 | 0.49 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.02 Other | | 0.1912 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31795 -3.2319659 -3.2319659 -0.51824705 0.43673529 -0.59107867 -1.4003978 -3.2319659 0 31800 -3.2319665 -3.2319665 0.01549571 0.13805244 0.09953158 -0.19109689 -3.2319665 0 31900 -3.2319668 -3.2319668 -0.0040217058 -0.0041164111 -0.0046698841 -0.0032788221 -3.2319668 0 32000 -3.2319668 -3.2319668 0.00021230881 0.00034040477 8.2885987e-05 0.00021363566 -3.2319668 0 32100 -3.2319668 -3.2319668 -1.2783393e-06 -1.063423e-06 1.2790465e-06 -4.0506415e-06 -3.2319668 0 32150 -3.2319668 -3.2319668 -1.1278875e-10 -5.8463042e-09 -9.1955465e-10 6.4274926e-09 -3.2319668 0 Loop time of 4.00076 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 = -3.23196591407 -3.23196682061 -3.23196682061 Force two-norm initial, final = 0.00234422 1.19407e-09 Force max component initial, final = 0.0020164 2.08723e-10 Final line search alpha, max atom move = 0.5 1.04361e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5942 | 3.5942 | 3.5942 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050909 | 0.050909 | 0.050909 | 0.0 | 1.27 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.02 Other | | 0.3547 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32150 -3.2321359 -3.2321359 -0.5395753 0.46263746 -0.62312029 -1.4582431 -3.2321359 0 32200 -3.2321368 -3.2321368 0.048615298 0.033001574 0.074679551 0.03816477 -3.2321368 0 32300 -3.2321368 -3.2321368 -0.0013576663 -0.0018261281 -0.00021710473 -0.0020297661 -3.2321368 0 32400 -3.2321368 -3.2321368 0.0016712298 0.0012523334 6.0277198e-05 0.0037010787 -3.2321368 0 32410 -3.2321368 -3.2321368 0.00024674042 0.00031506493 0.00026566882 0.0001594875 -3.2321368 0 Loop time of 2.97242 on 1 procs for 260 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 = -3.23213585225 -3.23213683664 -3.23213683664 Force two-norm initial, final = 0.00244819 7.52166e-07 Force max component initial, final = 0.00209963 4.53624e-07 Final line search alpha, max atom move = 1 4.53624e-07 Iterations, force evaluations = 260 519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6084 | 2.6084 | 2.6084 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11139 | 0.11139 | 0.11139 | 0.0 | 3.75 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.02 Other | | 0.2519 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25039 ave 25039 max 25039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25039 Ave neighs/atom = 215.853 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32410 -3.2323125 -3.2323125 -0.5594533 0.48919319 -0.65481346 -1.5127396 -3.2323125 0 32500 -3.2323136 -3.2323136 0.029566112 0.02112473 -0.023962446 0.091536053 -3.2323136 0 32600 -3.2323136 -3.2323136 0.0088520765 0.0026435018 -0.0036072589 0.027519986 -3.2323136 0 32700 -3.2323136 -3.2323136 0.0046603756 0.0011244536 0.00067427532 0.012182398 -3.2323136 0 32800 -3.2323136 -3.2323136 0.00036738905 -0.00076862378 0.00027800739 0.0015927835 -3.2323136 0 32848 -3.2323136 -3.2323136 -1.6012418e-05 -0.00012622058 -0.00031159677 0.00038978009 -3.2323136 0 Loop time of 5.0071 on 1 procs for 438 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 = -3.23231253332 -3.23231359505 -3.23231359505 Force two-norm initial, final = 0.00254791 7.52807e-07 Force max component initial, final = 0.00217804 5.61208e-07 Final line search alpha, max atom move = 1 5.61208e-07 Iterations, force evaluations = 438 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6327 | 4.6327 | 4.6327 | 0.0 | 92.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056147 | 0.056147 | 0.056147 | 0.0 | 1.12 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.02 Other | | 0.317 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32848 -3.2324956 -3.2324956 -0.57853853 0.51533528 -0.68724348 -1.5637074 -3.2324956 0 32900 -3.2324967 -3.2324967 0.033266198 0.13785895 0.037694807 -0.075755166 -3.2324967 0 33000 -3.2324967 -3.2324967 0.0013159705 0.0069609039 0.005893598 -0.0089065906 -3.2324967 0 33100 -3.2324967 -3.2324967 -0.0008777433 0.001609508 0.0011934182 -0.005436156 -3.2324967 0 33200 -3.2324967 -3.2324967 8.4750851e-06 7.4294867e-05 5.6500344e-05 -0.00010536996 -3.2324967 0 33203 -3.2324967 -3.2324967 -4.4030213e-08 -1.9715553e-05 2.1651729e-05 -2.0682662e-06 -3.2324967 0 Loop time of 4.06256 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 = -3.23249559016 -3.23249672588 -3.23249672588 Force two-norm initial, final = 0.00264328 4.83385e-08 Force max component initial, final = 0.00225135 3.11724e-08 Final line search alpha, max atom move = 0.5 1.55862e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5692 | 3.5692 | 3.5692 | 0.0 | 87.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13625 | 0.13625 | 0.13625 | 0.0 | 3.35 Output | 0.016463 | 0.016463 | 0.016463 | 0.0 | 0.41 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.02 Other | | 0.3397 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33203 -3.2326846 -3.2326846 -0.59592547 0.54235757 -0.7186102 -1.6115238 -3.2326846 0 33300 -3.2326858 -3.2326858 -0.0017856874 -0.0072743205 0.0043336163 -0.002416358 -3.2326858 0 33400 -3.2326858 -3.2326858 -0.00015110106 5.7969993e-05 -0.00030188736 -0.00020938581 -3.2326858 0 33500 -3.2326858 -3.2326858 -1.7073943e-05 -2.9492956e-05 -3.1735684e-06 -1.8555306e-05 -3.2326858 0 33558 -3.2326858 -3.2326858 4.232914e-10 4.4302853e-09 -2.2147946e-08 1.8987535e-08 -3.2326858 0 Loop time of 4.06525 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 = -3.23268461354 -3.23268582117 -3.23268582117 Force two-norm initial, final = 0.00273435 9.11579e-10 Force max component initial, final = 0.00232012 2.15316e-10 Final line search alpha, max atom move = 0.5 1.07658e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6648 | 3.6648 | 3.6648 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034765 | 0.034765 | 0.034765 | 0.0 | 0.86 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.02 Other | | 0.3647 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33558 -3.2328792 -3.2328792 -0.61179301 0.56962073 -0.75013891 -1.6548609 -3.2328792 0 33600 -3.2328804 -3.2328804 -0.15630311 -0.18342973 -0.14308638 -0.14239323 -3.2328804 0 33700 -3.2328804 -3.2328804 0.0039964831 -0.0035720543 0.0019750877 0.013586416 -3.2328804 0 33800 -3.2328804 -3.2328804 0.0017320174 0.0038013898 0.0039556274 -0.0025609651 -3.2328804 0 33900 -3.2328804 -3.2328804 -0.0031389733 -0.0028215222 -0.0019698653 -0.0046255325 -3.2328804 0 33966 -3.2328804 -3.2328804 4.1882186e-05 6.2197505e-05 5.1348289e-05 1.2100763e-05 -3.2328804 0 Loop time of 4.67736 on 1 procs for 408 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 = -3.23287915658 -3.23288043227 -3.23288043227 Force two-norm initial, final = 0.00281992 1.50988e-07 Force max component initial, final = 0.00238244 8.9539e-08 Final line search alpha, max atom move = 0.5 4.47695e-08 Iterations, force evaluations = 408 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3263 | 4.3263 | 4.3263 | 0.0 | 92.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13538 | 0.13538 | 0.13538 | 0.0 | 2.89 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.02 Other | | 0.2145 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33966 -3.2330787 -3.2330787 -0.62595935 0.59724253 -0.78135283 -1.6937677 -3.2330787 0 34000 -3.23308 -3.23308 -0.031936387 -0.052430755 -0.014260961 -0.029117444 -3.23308 0 34100 -3.2330801 -3.2330801 -0.0086218443 -0.017693928 0.0018586003 -0.010030205 -3.2330801 0 34200 -3.2330801 -3.2330801 -0.0040497765 -0.00044675561 -0.0087441906 -0.0029583833 -3.2330801 0 34300 -3.2330801 -3.2330801 -0.0013591057 0.00051189149 -0.0032358815 -0.0013533271 -3.2330801 0 34364 -3.2330801 -3.2330801 -5.808096e-06 3.4053499e-05 4.3590232e-05 -9.506802e-05 -3.2330801 0 Loop time of 4.4705 on 1 procs for 398 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 = -3.23307872823 -3.23308006691 -3.23308006691 Force two-norm initial, final = 0.00289986 4.17926e-07 Force max component initial, final = 0.00243838 1.36863e-07 Final line search alpha, max atom move = 0.5 6.84313e-08 Iterations, force evaluations = 398 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0784 | 4.0784 | 4.0784 | 0.0 | 91.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086493 | 0.086493 | 0.086493 | 0.0 | 1.93 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.02 Other | | 0.3045 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34364 -3.2332828 -3.2332828 -0.63842249 0.62506984 -0.81232444 -1.7280129 -3.2332828 0 34400 -3.2332841 -3.2332841 0.15003566 0.28592599 0.04095505 0.12322595 -3.2332841 0 34500 -3.2332842 -3.2332842 -0.0062485438 0.0066016417 -0.027860351 0.0025130774 -3.2332842 0 34600 -3.2332842 -3.2332842 -0.0019172553 0.0026888801 -0.0051880586 -0.0032525875 -3.2332842 0 34700 -3.2332842 -3.2332842 0.0068560845 0.010866431 0.00099882205 0.0087029999 -3.2332842 0 34800 -3.2332842 -3.2332842 -2.6354829e-05 -0.00016937242 5.6771484e-05 3.353645e-05 -3.2332842 0 34900 -3.2332842 -3.2332842 -2.0293099e-07 1.5970639e-08 -2.9997258e-07 -3.2479102e-07 -3.2332842 0 34971 -3.2332842 -3.2332842 3.0969982e-08 1.5863696e-08 -4.5860618e-08 1.2290687e-07 -3.2332842 0 Loop time of 6.94336 on 1 procs for 607 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 = -3.23328278992 -3.23328418647 -3.23328418647 Force two-norm initial, final = 0.0029739 2.06994e-10 Force max component initial, final = 0.00248759 1.76934e-10 Final line search alpha, max atom move = 1 1.76934e-10 Iterations, force evaluations = 607 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1528 | 6.1528 | 6.1528 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13035 | 0.13035 | 0.13035 | 0.0 | 1.88 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.017737 | 0.017737 | 0.017737 | 0.0 | 0.26 Other | | 0.6423 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34971 -3.2334908 -3.2334908 -0.64890781 0.653172 -0.84297733 -1.7569181 -3.2334908 0 35000 -3.2334921 -3.2334921 0.013871785 -0.11885428 0.13120266 0.029266975 -3.2334921 0 35100 -3.2334922 -3.2334922 0.0022834488 -0.0049446651 0.014402116 -0.002607104 -3.2334922 0 35200 -3.2334922 -3.2334922 -0.00017641865 -0.00019810842 -0.00013326303 -0.00019788451 -3.2334922 0 35259 -3.2334922 -3.2334922 1.9081375e-05 1.3610596e-05 1.8591947e-05 2.5041583e-05 -3.2334922 0 Loop time of 3.28375 on 1 procs for 288 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 = -3.23349075706 -3.23349220296 -3.23349220296 Force two-norm initial, final = 0.00304124 5.8016e-08 Force max component initial, final = 0.00252912 3.60482e-08 Final line search alpha, max atom move = 1 3.60482e-08 Iterations, force evaluations = 288 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0351 | 3.0351 | 3.0351 | 0.0 | 92.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088876 | 0.088876 | 0.088876 | 0.0 | 2.71 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.02 Other | | 0.1589 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4813 ave 4813 max 4813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35259 -3.233702 -3.233702 -0.66952481 0.66393616 -0.87825357 -1.794257 -3.233702 0 35300 -3.2337035 -3.2337035 -0.049646021 -0.076112235 -0.039187523 -0.033638306 -3.2337035 0 35400 -3.2337035 -3.2337035 0.024933196 0.026975983 0.020484601 0.027339003 -3.2337035 0 35500 -3.2337035 -3.2337035 -0.0024751412 -0.0019590518 -0.0032844362 -0.0021819355 -3.2337035 0 35600 -3.2337035 -3.2337035 0.00058590343 0.00051933456 0.0010948399 0.00014353588 -3.2337035 0 35639 -3.2337035 -3.2337035 -6.3380636e-06 -2.5153201e-05 8.6722061e-05 -8.0583051e-05 -3.2337035 0 Loop time of 4.30897 on 1 procs for 380 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 = -3.23370204593 -3.23370354508 -3.23370354508 Force two-norm initial, final = 0.00311369 1.94303e-07 Force max component initial, final = 0.00258278 1.24831e-07 Final line search alpha, max atom move = 0.5 6.24156e-08 Iterations, force evaluations = 380 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9144 | 3.9144 | 3.9144 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087655 | 0.087655 | 0.087655 | 0.0 | 2.03 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.02 Other | | 0.3058 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35639 -3.233916 -3.233916 -0.66385845 0.7097898 -0.90292987 -1.7984353 -3.233916 0 35700 -3.2339174 -3.2339174 0.014653609 0.068376575 -0.007029177 -0.017386571 -3.2339174 0 35800 -3.2339175 -3.2339175 -0.0045148864 0.012535313 -0.016191457 -0.0098885153 -3.2339175 0 35900 -3.2339175 -3.2339175 -0.0026005145 -0.0022875604 0.0040233756 -0.0095373586 -3.2339175 0 36000 -3.2339175 -3.2339175 -0.00012846432 -0.00034509663 6.8989107e-05 -0.00010928543 -3.2339175 0 36100 -3.2339175 -3.2339175 -4.6367375e-06 -9.3970942e-06 -2.7086857e-07 -4.2422498e-06 -3.2339175 0 36200 -3.2339175 -3.2339175 -1.4238852e-07 -2.7766958e-07 -1.4912064e-07 -3.7535596e-10 -3.2339175 0 36300 -3.2339175 -3.2339175 -1.8366908e-09 -4.5242471e-09 -1.558752e-10 -8.2995021e-10 -3.2339175 0 36328 -3.2339175 -3.2339175 -1.0903815e-10 -2.5181426e-11 -1.3902868e-10 -1.6290433e-10 -3.2339175 0 Loop time of 7.85307 on 1 procs for 689 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 = -3.23391595169 -3.23391747275 -3.23391747275 Force two-norm initial, final = 0.0031554 5.3785e-13 Force max component initial, final = 0.0025887 2.3449e-13 Final line search alpha, max atom move = 1 2.3449e-13 Iterations, force evaluations = 689 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1384 | 7.1384 | 7.1384 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13778 | 0.13778 | 0.13778 | 0.0 | 1.75 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.018174 | 0.018174 | 0.018174 | 0.0 | 0.23 Other | | 0.5584 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36328 -3.2341317 -3.2341317 -0.66768277 0.73856746 -0.93209962 -1.8095161 -3.2341317 0 36400 -3.2341332 -3.2341332 -0.065953244 -0.092227536 -0.030419987 -0.075212207 -3.2341332 0 36500 -3.2341332 -3.2341332 -0.0024717964 -0.0037880293 -0.011869531 0.0082421715 -3.2341332 0 36600 -3.2341332 -3.2341332 0.00040652602 0.00060059098 2.8180194e-05 0.00059080688 -3.2341332 0 36700 -3.2341332 -3.2341332 0.00011492035 6.4786321e-05 0.00010286701 0.00017710771 -3.2341332 0 36769 -3.2341332 -3.2341332 4.4679624e-05 2.4954847e-05 5.5246229e-05 5.3837796e-05 -3.2341332 0 Loop time of 5.0129 on 1 procs for 441 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 = -3.2341316698 -3.23413321349 -3.23413321349 Force two-norm initial, final = 0.00320058 1.16911e-07 Force max component initial, final = 0.00260457 7.95184e-08 Final line search alpha, max atom move = 1 7.95184e-08 Iterations, force evaluations = 441 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6898 | 4.6898 | 4.6898 | 0.0 | 93.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038899 | 0.038899 | 0.038899 | 0.0 | 0.78 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.02 Other | | 0.2829 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25087 ave 25087 max 25087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25087 Ave neighs/atom = 216.267 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36769 -3.2343484 -3.2343484 -0.66893497 0.76746023 -0.96044224 -1.8138229 -3.2343484 0 36800 -3.2343499 -3.2343499 0.29321555 0.16318871 0.42658782 0.28987013 -3.2343499 0 36900 -3.23435 -3.23435 0.008923888 0.0033104722 0.0041284304 0.019332761 -3.23435 0 37000 -3.23435 -3.23435 -1.3718324e-05 1.26702e-05 2.7584181e-05 -8.1409352e-05 -3.23435 0 37034 -3.23435 -3.23435 -0.00019782837 -0.000278675 -0.00032243063 7.6205284e-06 -3.23435 0 Loop time of 2.99533 on 1 procs for 265 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 = -3.23434840092 -3.2343499561 -3.2343499561 Force two-norm initial, final = 0.00323735 6.15192e-07 Force max component initial, final = 0.00261067 4.64073e-07 Final line search alpha, max atom move = 1 4.64073e-07 Iterations, force evaluations = 265 527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7618 | 2.7618 | 2.7618 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029942 | 0.029942 | 0.029942 | 0.0 | 1.00 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.02 Other | | 0.2027 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37034 -3.2345653 -3.2345653 -0.66777846 0.79607934 -0.98843192 -1.8109828 -3.2345653 0 37100 -3.2345668 -3.2345668 0.066910671 0.095336923 0.021432033 0.083963055 -3.2345668 0 37200 -3.2345668 -3.2345668 0.021116115 0.0041191907 0.032655062 0.026574093 -3.2345668 0 37300 -3.2345668 -3.2345668 0.0043826305 -0.011391926 0.017281528 0.0072582892 -3.2345668 0 37400 -3.2345668 -3.2345668 0.016033891 0.022804053 0.010630504 0.014667116 -3.2345668 0 37500 -3.2345668 -3.2345668 -0.00011813269 0.00040411253 0.00064871306 -0.0014072237 -3.2345668 0 37600 -3.2345668 -3.2345668 3.0502208e-05 -5.2334704e-05 -9.4675068e-05 0.0002385164 -3.2345668 0 37700 -3.2345668 -3.2345668 -7.0978408e-05 8.029289e-05 2.7407016e-05 -0.00032063513 -3.2345668 0 37785 -3.2345668 -3.2345668 -9.599956e-06 2.8592214e-05 -2.2645785e-05 -3.4746297e-05 -3.2345668 0 Loop time of 8.50746 on 1 procs for 751 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 = -3.23456527352 -3.23456682814 -3.23456682814 Force two-norm initial, final = 0.00326553 8.29937e-08 Force max component initial, final = 0.0026065 5.00099e-08 Final line search alpha, max atom move = 0.5 2.50049e-08 Iterations, force evaluations = 751 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6754 | 7.6754 | 7.6754 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21899 | 0.21899 | 0.21899 | 0.0 | 2.57 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0018318 | 0.0018318 | 0.0018318 | 0.0 | 0.02 Other | | 0.611 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37785 -3.2347814 -3.2347814 -0.66333095 0.82529445 -1.0148495 -1.8004378 -3.2347814 0 37800 -3.2347827 -3.2347827 0.059632384 0.07578158 0.040559633 0.062555938 -3.2347827 0 37900 -3.2347829 -3.2347829 -0.013063994 -0.022848698 -0.0018336427 -0.014509642 -3.2347829 0 38000 -3.2347829 -3.2347829 0.0034025806 0.0063829094 0.0024804612 0.0013443711 -3.2347829 0 38100 -3.2347829 -3.2347829 -0.0021154655 -0.0011972984 -0.0060778238 0.00092872548 -3.2347829 0 38165 -3.2347829 -3.2347829 -5.6683134e-07 -5.6188028e-05 2.7037801e-05 2.7449733e-05 -3.2347829 0 Loop time of 4.26742 on 1 procs for 380 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 = -3.23478135329 -3.23478289457 -3.23478289457 Force two-norm initial, final = 0.00328434 1.93587e-07 Force max component initial, final = 0.00259123 8.08619e-08 Final line search alpha, max atom move = 0.5 4.04309e-08 Iterations, force evaluations = 380 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.926 | 3.926 | 3.926 | 0.0 | 92.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13332 | 0.13332 | 0.13332 | 0.0 | 3.12 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.02 Other | | 0.207 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38165 -3.2349956 -3.2349956 -0.65603924 0.8540259 -1.0405096 -1.7816341 -3.2349956 0 38200 -3.2349971 -3.2349971 -0.02133745 -0.043539197 -0.037157461 0.016684308 -3.2349971 0 38300 -3.2349972 -3.2349972 -0.0033708676 -0.0034430222 -0.0032182112 -0.0034513694 -3.2349972 0 38400 -3.2349972 -3.2349972 -0.0010599948 -0.00051026054 -0.00041017795 -0.002259546 -3.2349972 0 38500 -3.2349972 -3.2349972 -1.2256153e-05 6.3436248e-05 7.4141397e-05 -0.0001743461 -3.2349972 0 38562 -3.2349972 -3.2349972 8.8729979e-07 4.5710212e-07 1.4965281e-06 7.0826918e-07 -3.2349972 0 Loop time of 4.5058 on 1 procs for 397 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 = -3.23499564306 -3.2349971569 -3.2349971569 Force two-norm initial, final = 0.00329335 3.56199e-09 Force max component initial, final = 0.00256408 2.15374e-09 Final line search alpha, max atom move = 0.5 1.07687e-09 Iterations, force evaluations = 397 791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0704 | 4.0704 | 4.0704 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16883 | 0.16883 | 0.16883 | 0.0 | 3.75 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.02 Other | | 0.2654 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38562 -3.2352071 -3.2352071 -0.64556221 0.88270749 -1.0651022 -1.754292 -3.2352071 0 38600 -3.2352085 -3.2352085 -0.0062733821 -0.048431318 -0.036877285 0.066488457 -3.2352085 0 38700 -3.2352086 -3.2352086 0.00032989012 0.0008646024 0.00059291918 -0.00046785123 -3.2352086 0 38800 -3.2352086 -3.2352086 -4.1662472e-05 -3.9203256e-05 -0.00012748011 4.1695952e-05 -3.2352086 0 38900 -3.2352086 -3.2352086 1.29935e-06 5.9278448e-06 8.0284139e-07 -2.8326363e-06 -3.2352086 0 39000 -3.2352086 -3.2352086 -1.3508959e-07 -2.1221129e-07 -1.2663511e-07 -6.642237e-08 -3.2352086 0 39064 -3.2352086 -3.2352086 -6.081282e-10 -9.38926e-09 9.4657941e-10 6.618296e-09 -3.2352086 0 Loop time of 5.64654 on 1 procs for 502 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 = -3.23520707899 -3.23520855306 -3.23520855306 Force two-norm initial, final = 0.00329257 2.5616e-11 Force max component initial, final = 0.00252465 1.35114e-11 Final line search alpha, max atom move = 1 1.35114e-11 Iterations, force evaluations = 502 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0927 | 5.0927 | 5.0927 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076441 | 0.076441 | 0.076441 | 0.0 | 1.35 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.02 Other | | 0.4759 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39064 -3.2354145 -3.2354145 -0.63173922 0.91104856 -1.0884076 -1.7178586 -3.2354145 0 39100 -3.2354159 -3.2354159 -0.034059205 -0.020002282 -0.026104942 -0.05607039 -3.2354159 0 39200 -3.235416 -3.235416 0.0018925021 0.0021156034 0.0054779441 -0.0019160413 -3.235416 0 39300 -3.235416 -3.235416 -0.0010564261 -0.00045749759 -0.0013159149 -0.0013958656 -3.235416 0 39400 -3.235416 -3.235416 9.0254219e-06 -3.6003921e-07 -3.5536697e-07 2.7791672e-05 -3.235416 0 39420 -3.235416 -3.235416 8.6725324e-08 1.0167054e-08 -5.1309724e-07 7.6310616e-07 -3.235416 0 Loop time of 4.0169 on 1 procs for 356 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 = -3.2354145383 -3.23541595801 -3.23541595801 Force two-norm initial, final = 0.00328146 1.21415e-08 Force max component initial, final = 0.00247213 2.56962e-09 Final line search alpha, max atom move = 0.5 1.28481e-09 Iterations, force evaluations = 356 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6969 | 3.6969 | 3.6969 | 0.0 | 92.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1035 | 0.1035 | 0.1035 | 0.0 | 2.58 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.02 Other | | 0.2155 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25055 ave 25055 max 25055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25055 Ave neighs/atom = 215.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39420 -3.2356168 -3.2356168 -0.61440988 0.93899102 -1.1103078 -1.6719128 -3.2356168 0 39500 -3.2356182 -3.2356182 -0.0051990291 -0.0011048575 -0.00088195609 -0.013610274 -3.2356182 0 39600 -3.2356182 -3.2356182 -0.0059681566 -0.006528378 -0.0064819731 -0.0048941188 -3.2356182 0 39700 -3.2356182 -3.2356182 -0.0012366357 -0.0036115263 -0.0033604063 0.0032620254 -3.2356182 0 39800 -3.2356182 -3.2356182 -0.00012857535 0.00045622187 0.0002855239 -0.0011274718 -3.2356182 0 39900 -3.2356182 -3.2356182 -4.0319655e-06 1.6933463e-05 -1.7481126e-05 -1.1548234e-05 -3.2356182 0 40000 -3.2356182 -3.2356182 -2.7497753e-08 -7.871358e-09 -2.0439259e-07 1.2977069e-07 -3.2356182 0 40100 -3.2356182 -3.2356182 -4.022151e-09 -4.1914385e-08 -1.8029161e-09 3.1650848e-08 -3.2356182 0 40200 -3.2356182 -3.2356182 -6.0846566e-09 -5.2981622e-09 -8.9322045e-09 -4.0236032e-09 -3.2356182 0 40266 -3.2356182 -3.2356182 2.2415787e-09 2.391485e-09 3.2900976e-09 1.0431536e-09 -3.2356182 0 Loop time of 9.65685 on 1 procs for 846 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 = -3.23561683378 -3.2356181854 -3.2356181854 Force two-norm initial, final = 0.00325992 6.06727e-12 Force max component initial, final = 0.00240594 4.73454e-12 Final line search alpha, max atom move = 1 4.73454e-12 Iterations, force evaluations = 846 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6936 | 8.6936 | 8.6936 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31014 | 0.31014 | 0.31014 | 0.0 | 3.21 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.0020778 | 0.0020778 | 0.0020778 | 0.0 | 0.02 Other | | 0.6507 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40266 -3.2358127 -3.2358127 -0.59342806 0.9664098 -1.1306594 -1.6160346 -3.2358127 0 40300 -3.2358139 -3.2358139 -0.0012538785 0.032900982 -0.043747019 0.0070844011 -3.2358139 0 40400 -3.235814 -3.235814 -0.0064031332 -0.02455004 -0.0041202905 0.0094609305 -3.235814 0 40500 -3.235814 -3.235814 -0.0029985207 0.0013569565 -0.011041355 0.00068883703 -3.235814 0 40600 -3.235814 -3.235814 0.00041631322 0.0019997034 -0.0012758819 0.00052511816 -3.235814 0 40700 -3.235814 -3.235814 0.00078247106 0.000280667 0.00049246117 0.001574285 -3.235814 0 40800 -3.235814 -3.235814 0.00033665078 0.00029264798 0.00066056771 5.6736667e-05 -3.235814 0 40900 -3.235814 -3.235814 2.0321182e-05 4.7662219e-05 3.5413656e-06 9.7599619e-06 -3.235814 0 40973 -3.235814 -3.235814 3.1129911e-07 3.5696844e-07 1.6749114e-07 4.0943774e-07 -3.235814 0 Loop time of 8.01923 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 = -3.23581271983 -3.23581399022 -3.23581399022 Force two-norm initial, final = 0.0032279 1.44822e-08 Force max component initial, final = 0.00232546 3.14555e-09 Final line search alpha, max atom move = 0.5 1.57278e-09 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3234 | 7.3234 | 7.3234 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17469 | 0.17469 | 0.17469 | 0.0 | 2.18 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0016873 | 0.0016873 | 0.0016873 | 0.0 | 0.02 Other | | 0.5192 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40973 -3.2360009 -3.2360009 -0.56865756 0.99316997 -1.1493168 -1.5498258 -3.2360009 0 41000 -3.236002 -3.236002 0.16768283 0.26955433 0.0099849962 0.22350916 -3.236002 0 41100 -3.2360021 -3.2360021 0.0035750738 0.0045343009 -0.001012761 0.0072036815 -3.2360021 0 41200 -3.2360021 -3.2360021 0.00041739371 0.00054437712 0.00053553699 0.00017226702 -3.2360021 0 41300 -3.2360021 -3.2360021 0.00027477562 0.00024685957 0.00055497922 2.2488075e-05 -3.2360021 0 41328 -3.2360021 -3.2360021 -1.8541521e-06 -4.877056e-06 -1.0738557e-06 3.8845555e-07 -3.2360021 0 Loop time of 4.04285 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 = -3.23600089585 -3.23600207267 -3.23600207267 Force two-norm initial, final = 0.00318554 2.87106e-07 Force max component initial, final = 0.00223012 6.7726e-08 Final line search alpha, max atom move = 0.5 3.3863e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6583 | 3.6583 | 3.6583 | 0.0 | 90.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10008 | 0.10008 | 0.10008 | 0.0 | 2.48 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.02 Other | | 0.2833 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41328 -3.23618 -3.23618 -0.53998023 1.0191192 -1.1661321 -1.4729278 -3.23618 0 41400 -3.2361811 -3.2361811 -0.015909904 -0.017414836 -0.014167335 -0.01614754 -3.2361811 0 41500 -3.2361811 -3.2361811 0.0011514601 0.0026054274 0.0014685176 -0.00061956469 -3.2361811 0 41600 -3.2361811 -3.2361811 -0.00028667999 -0.00038239972 -0.00075019098 0.00027255074 -3.2361811 0 41700 -3.2361811 -3.2361811 1.9875338e-07 -2.3107171e-06 5.0217291e-07 2.4048043e-06 -3.2361811 0 41775 -3.2361811 -3.2361811 -4.877067e-07 -8.417743e-07 -1.1427059e-06 5.213601e-07 -3.2361811 0 Loop time of 5.057 on 1 procs for 447 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23618001131 -3.23618108343 -3.23618108343 Force two-norm initial, final = 0.0031332 2.51758e-09 Force max component initial, final = 0.0021194 1.64425e-09 Final line search alpha, max atom move = 1 1.64425e-09 Iterations, force evaluations = 447 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.449 | 4.449 | 4.449 | 0.0 | 87.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13986 | 0.13986 | 0.13986 | 0.0 | 2.77 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.02 Other | | 0.4669 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41775 -3.2363487 -3.2363487 -0.50728494 1.0441094 -1.1809461 -1.3850181 -3.2363487 0 41800 -3.2363496 -3.2363496 0.018129843 -0.047313454 0.27984041 -0.17813743 -3.2363496 0 41900 -3.2363496 -3.2363496 -0.0048984881 -0.0064462863 -0.0052772268 -0.0029719513 -3.2363496 0 42000 -3.2363496 -3.2363496 2.3277026e-05 5.3743514e-06 4.6703695e-07 6.398969e-05 -3.2363496 0 42022 -3.2363496 -3.2363496 -3.973703e-05 -0.00010080956 -2.2885994e-05 4.4844691e-06 -3.2363496 0 Loop time of 2.83283 on 1 procs for 247 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 = -3.23634867145 -3.23634963032 -3.23634963032 Force two-norm initial, final = 0.00307149 1.56927e-07 Force max component initial, final = 0.00199286 1.45042e-07 Final line search alpha, max atom move = 1 1.45042e-07 Iterations, force evaluations = 247 493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5976 | 2.5976 | 2.5976 | 0.0 | 91.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012733 | 0.012733 | 0.012733 | 0.0 | 0.45 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.00 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.02 Other | | 0.2218 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42022 -3.2365054 -3.2365054 -0.47053657 1.0678639 -1.1936373 -1.2858364 -3.2365054 0 42100 -3.2365063 -3.2365063 0.0069767367 0.0076868933 0.007156044 0.0060872726 -3.2365063 0 42143 -3.2365063 -3.2365063 -0.00058402308 -0.00087434338 -0.0006256094 -0.00025211645 -3.2365063 0 Loop time of 1.35032 on 1 procs for 121 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 = -3.23650544791 -3.23650628636 -3.23650628636 Force two-norm initial, final = 0.00300133 2.08052e-06 Force max component initial, final = 0.0018501 1.25795e-06 Final line search alpha, max atom move = 1 1.25795e-06 Iterations, force evaluations = 121 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1957 | 1.1957 | 1.1957 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038709 | 0.038709 | 0.038709 | 0.0 | 2.87 Output | 0.016345 | 0.016345 | 0.016345 | 0.0 | 1.21 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.02 Other | | 0.09929 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25080 ave 25080 max 25080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25080 Ave neighs/atom = 216.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42143 -3.2366489 -3.2366489 -0.43014258 1.089631 -1.2046131 -1.1754456 -3.2366489 0 42200 -3.2366496 -3.2366496 -0.0052169492 -0.021236045 -0.015245085 0.020830282 -3.2366496 0 42300 -3.2366496 -3.2366496 0.017734004 0.021383742 0.02123015 0.01058812 -3.2366496 0 42400 -3.2366496 -3.2366496 -0.00010813476 -4.2672102e-05 -6.8752791e-05 -0.0002129794 -3.2366496 0 42457 -3.2366496 -3.2366496 -6.7576401e-06 -4.6272468e-05 -4.4722426e-05 7.0721974e-05 -3.2366496 0 Loop time of 3.57335 on 1 procs for 314 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 = -3.23664888548 -3.23664960035 -3.23664960035 Force two-norm initial, final = 0.00292436 1.38102e-07 Force max component initial, final = 0.0017332 1.01755e-07 Final line search alpha, max atom move = 1 1.01755e-07 Iterations, force evaluations = 314 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2609 | 3.2609 | 3.2609 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09743 | 0.09743 | 0.09743 | 0.0 | 2.73 Output | 0.016434 | 0.016434 | 0.016434 | 0.0 | 0.46 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.02 Other | | 0.1978 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42457 -3.2367776 -3.2367776 -0.39063893 1.0972799 -1.2145695 -1.0546272 -3.2367776 0 42500 -3.2367781 -3.2367781 0.017291495 0.0052139011 0.054531409 -0.0078708246 -3.2367781 0 42600 -3.2367782 -3.2367782 0.00040257451 0.0081162491 0.00047863612 -0.0073871617 -3.2367782 0 42700 -3.2367782 -3.2367782 -0.00073586493 0.0014796799 0.00019663456 -0.0038839092 -3.2367782 0 42800 -3.2367782 -3.2367782 -0.00066421013 -0.0010418864 0.00034956853 -0.0013003125 -3.2367782 0 42900 -3.2367782 -3.2367782 0.00021113691 0.00012548311 0.00030274245 0.00020518518 -3.2367782 0 43000 -3.2367782 -3.2367782 -1.1412649e-05 1.4793568e-05 -4.2818857e-05 -6.2126583e-06 -3.2367782 0 43100 -3.2367782 -3.2367782 -3.9885952e-06 -5.5309624e-06 1.7470791e-06 -8.1819022e-06 -3.2367782 0 43161 -3.2367782 -3.2367782 3.3616107e-09 -4.6550928e-08 4.3009239e-08 1.3626521e-08 -3.2367782 0 Loop time of 8.00957 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 = -3.2367775655 -3.23677815628 -3.23677815628 Force two-norm initial, final = 0.00283442 1.75669e-10 Force max component initial, final = 0.00174748 6.69717e-11 Final line search alpha, max atom move = 0.5 3.34859e-11 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2998 | 7.2998 | 7.2998 | 0.0 | 91.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16689 | 0.16689 | 0.16689 | 0.0 | 2.08 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.001869 | 0.001869 | 0.001869 | 0.0 | 0.02 Other | | 0.5407 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43161 -3.23689 -3.23689 -0.33535812 1.1305043 -1.217412 -0.91916674 -3.23689 0 43200 -3.2368904 -3.2368904 -0.00056190324 -0.035412692 -0.021103973 0.054830956 -3.2368904 0 43300 -3.2368904 -3.2368904 0.0079265014 0.043049748 -0.013152002 -0.006118242 -3.2368904 0 43400 -3.2368904 -3.2368904 -0.0036190528 -0.0080094937 -0.0041006159 0.001252951 -3.2368904 0 43500 -3.2368904 -3.2368904 0.0019657565 0.001315076 0.003086354 0.0014958393 -3.2368904 0 43600 -3.2368904 -3.2368904 -0.00074728242 -0.002093897 -0.00026635198 0.00011840172 -3.2368904 0 43700 -3.2368904 -3.2368904 0.00086867648 -9.7708105e-05 0.0015041299 0.0011996077 -3.2368904 0 43800 -3.2368904 -3.2368904 4.4396797e-05 0.0001157731 6.2653282e-05 -4.5235988e-05 -3.2368904 0 43872 -3.2368904 -3.2368904 3.2006044e-08 -2.7072071e-05 1.0810003e-05 1.6358087e-05 -3.2368904 0 Loop time of 8.08474 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 = -3.23688997356 -3.23689044234 -3.23689044234 Force two-norm initial, final = 0.00275741 4.96097e-08 Force max component initial, final = 0.00175154 3.89473e-08 Final line search alpha, max atom move = 0.5 1.94736e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2706 | 7.2706 | 7.2706 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25805 | 0.25805 | 0.25805 | 0.0 | 3.19 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 0.02 Other | | 0.554 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25056 ave 25056 max 25056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25056 Ave neighs/atom = 216 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43872 -3.2369847 -3.2369847 -0.28196055 1.147939 -1.2200906 -0.77373008 -3.2369847 0 43900 -3.236985 -3.236985 0.01561875 -0.10234685 0.075382589 0.073820511 -3.236985 0 44000 -3.236985 -3.236985 -0.040510767 -0.057490726 -0.022861418 -0.041180159 -3.236985 0 44100 -3.236985 -3.236985 -0.0010405275 0.0034791294 -0.0021082076 -0.0044925044 -3.236985 0 44200 -3.236985 -3.236985 0.0048242411 0.0080630845 0.002179706 0.0042299327 -3.236985 0 44300 -3.236985 -3.236985 1.8490161e-06 -0.00018640909 1.5014838e-06 0.00019045465 -3.236985 0 44400 -3.236985 -3.236985 -1.13585e-05 -4.198321e-06 -1.3346792e-05 -1.6530387e-05 -3.236985 0 44500 -3.236985 -3.236985 7.4348648e-08 5.125938e-07 -2.426027e-08 -2.6528759e-07 -3.236985 0 44600 -3.236985 -3.236985 -4.9741037e-08 -3.0377851e-08 -8.6369753e-08 -3.2475506e-08 -3.236985 0 44603 -3.236985 -3.236985 -1.628527e-08 -2.3788684e-08 -1.6525597e-08 -8.5415298e-09 -3.236985 0 Loop time of 8.29436 on 1 procs for 731 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 = -3.23698465086 -3.23698500639 -3.23698500639 Force two-norm initial, final = 0.00267361 4.61933e-11 Force max component initial, final = 0.00175537 3.42231e-11 Final line search alpha, max atom move = 1 3.42231e-11 Iterations, force evaluations = 731 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4718 | 7.4718 | 7.4718 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18877 | 0.18877 | 0.18877 | 0.0 | 2.28 Output | 0.0169 | 0.0169 | 0.0169 | 0.0 | 0.20 Modify | 0.0018628 | 0.0018628 | 0.0018628 | 0.0 | 0.02 Other | | 0.6151 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44603 -3.2370602 -3.2370602 -0.22452775 1.1633474 -1.2199974 -0.61693327 -3.2370602 0 44700 -3.2370604 -3.2370604 -0.00071050973 0.01581675 -0.0084940846 -0.0094541944 -3.2370604 0 44800 -3.2370604 -3.2370604 0.0019305983 -0.00077970072 0.0026052734 0.0039662221 -3.2370604 0 44900 -3.2370604 -3.2370604 -0.0016831592 -0.00058044019 -0.0035855082 -0.00088352926 -3.2370604 0 45000 -3.2370604 -3.2370604 1.1304867e-05 0.00020946093 0.00024543605 -0.00042098238 -3.2370604 0 45084 -3.2370604 -3.2370604 -7.9187904e-05 -6.8952842e-05 -0.00010695141 -6.1659457e-05 -3.2370604 0 Loop time of 5.50055 on 1 procs for 481 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 = -3.23706017288 -3.23706042783 -3.23706042783 Force two-norm initial, final = 0.0025949 2.23593e-07 Force max component initial, final = 0.00175521 1.53876e-07 Final line search alpha, max atom move = 1 1.53876e-07 Iterations, force evaluations = 481 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1362 | 5.1362 | 5.1362 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12708 | 0.12708 | 0.12708 | 0.0 | 2.31 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.02 Other | | 0.2359 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45084 -3.2371152 -3.2371152 -0.16326914 1.1763842 -1.2171183 -0.4490733 -3.2371152 0 45100 -3.2371153 -3.2371153 -0.015338608 0.024141707 -0.096637673 0.026480142 -3.2371153 0 45200 -3.2371153 -3.2371153 -0.00033625478 0.0042174197 -0.0062700034 0.0010438194 -3.2371153 0 45300 -3.2371153 -3.2371153 -6.6399752e-05 0.00018935436 -0.00040230846 1.3754849e-05 -3.2371153 0 45400 -3.2371153 -3.2371153 6.5995897e-07 8.6384261e-06 -1.1999607e-05 5.3410581e-06 -3.2371153 0 45439 -3.2371153 -3.2371153 1.9996125e-09 2.6586277e-08 -3.1066171e-08 1.0478732e-08 -3.2371153 0 Loop time of 4.04252 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 = -3.2371151613 -3.2371153335 -3.2371153335 Force two-norm initial, final = 0.0025262 9.16141e-10 Force max component initial, final = 0.00175105 1.37445e-10 Final line search alpha, max atom move = 0.5 6.87227e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6759 | 3.6759 | 3.6759 | 0.0 | 90.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14857 | 0.14857 | 0.14857 | 0.0 | 3.68 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.017149 | 0.017149 | 0.017149 | 0.0 | 0.42 Other | | 0.2007 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25072 ave 25072 max 25072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25072 Ave neighs/atom = 216.138 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45439 -3.2371483 -3.2371483 -0.098124153 1.1870964 -1.2110791 -0.27038979 -3.2371483 0 45500 -3.2371484 -3.2371484 0.0020250458 0.0088579605 0.00022640272 -0.0030092257 -3.2371484 0 45600 -3.2371484 -3.2371484 -0.00025348978 -0.00048596064 -0.00016839046 -0.00010611824 -3.2371484 0 45700 -3.2371484 -3.2371484 5.2440329e-06 6.2845243e-06 -1.099272e-05 2.0440294e-05 -3.2371484 0 45742 -3.2371484 -3.2371484 1.5953587e-08 1.7631853e-08 -1.3131063e-07 1.6153954e-07 -3.2371484 0 Loop time of 3.44432 on 1 procs for 303 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23714830321 -3.23714841574 -3.23714841574 Force two-norm initial, final = 0.00247307 3.4093e-10 Force max component initial, final = 0.00174234 2.32403e-10 Final line search alpha, max atom move = 1 2.32403e-10 Iterations, force evaluations = 303 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0461 | 3.0461 | 3.0461 | 0.0 | 88.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13375 | 0.13375 | 0.13375 | 0.0 | 3.88 Output | 0.016411 | 0.016411 | 0.016411 | 0.0 | 0.48 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.02 Other | | 0.2472 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45742 -3.2371584 -3.2371584 -0.029554335 1.1950955 -1.2021562 -0.081602306 -3.2371584 0 45800 -3.2371585 -3.2371585 0.0020056107 0.0094445043 0.00074075263 -0.0041684247 -3.2371585 0 45900 -3.2371585 -3.2371585 0.00022063496 0.00071391118 0.00031731252 -0.00036931882 -3.2371585 0 45917 -3.2371585 -3.2371585 1.9866062e-05 8.6429477e-06 4.2207661e-05 8.7475785e-06 -3.2371585 0 Loop time of 1.98761 on 1 procs for 175 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 = -3.23715836951 -3.23715845089 -3.23715845089 Force two-norm initial, final = 0.00244176 8.94085e-08 Force max component initial, final = 0.0017295 6.07253e-08 Final line search alpha, max atom move = 0.5 3.03627e-08 Iterations, force evaluations = 175 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7846 | 1.7846 | 1.7846 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025279 | 0.025279 | 0.025279 | 0.0 | 1.27 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.02 Other | | 0.1772 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45917 -3.2371465 -3.2371465 0.035600138 -1.1951218 1.2039371 0.09798506 -3.2371465 0 46000 -3.2371466 -3.2371466 0.0048070904 0.0044019714 0.0083333617 0.0016859381 -3.2371466 0 46100 -3.2371466 -3.2371466 -0.00014930391 -1.8882338e-05 -0.00018780309 -0.00024122631 -3.2371466 0 46119 -3.2371466 -3.2371466 -0.00011349021 -0.00011630324 -2.6790278e-05 -0.00019737713 -3.2371466 0 Loop time of 2.28213 on 1 procs for 202 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23714650882 -3.23714659154 -3.23714659154 Force two-norm initial, final = 0.00244495 3.38816e-07 Force max component initial, final = 0.00173206 2.83959e-07 Final line search alpha, max atom move = 1 2.83959e-07 Iterations, force evaluations = 202 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0699 | 2.0699 | 2.0699 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075542 | 0.075542 | 0.075542 | 0.0 | 3.31 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.02 Other | | 0.1361 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46119 -3.2371117 -3.2371117 0.10387 -1.1887654 1.2144397 0.28593573 -3.2371117 0 46200 -3.2371118 -3.2371118 -0.0042435922 -0.010214363 -0.0020862443 -0.0004301697 -3.2371118 0 46300 -3.2371118 -3.2371118 -1.3226485e-06 -3.5511102e-05 3.6972928e-05 -5.4297718e-06 -3.2371118 0 46400 -3.2371118 -3.2371118 7.1287233e-07 1.2093608e-06 9.1670067e-07 1.2555532e-08 -3.2371118 0 46478 -3.2371118 -3.2371118 -1.3809027e-09 -1.563629e-08 -2.5557972e-08 3.7051554e-08 -3.2371118 0 Loop time of 4.14551 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 = -3.23711169912 -3.23711181564 -3.23711181564 Force two-norm initial, final = 0.00248203 2.21624e-10 Force max component initial, final = 0.00174717 5.33047e-11 Final line search alpha, max atom move = 0.5 2.66523e-11 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7937 | 3.7937 | 3.7937 | 0.0 | 91.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084504 | 0.084504 | 0.084504 | 0.0 | 2.04 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.02 Other | | 0.2663 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46478 -3.2370552 -3.2370552 0.16900888 -1.1794144 1.2219674 0.46447371 -3.2370552 0 46500 -3.2370553 -3.2370553 0.00079755307 -0.0056564179 -0.0039386784 0.011987755 -3.2370553 0 46600 -3.2370554 -3.2370554 3.4147917e-05 7.6477104e-05 6.0043662e-05 -3.4077015e-05 -3.2370554 0 46700 -3.2370554 -3.2370554 -1.5753488e-06 -1.5591758e-06 -1.4654641e-06 -1.7014064e-06 -3.2370554 0 46800 -3.2370554 -3.2370554 1.9160954e-07 -1.4467376e-07 -1.9008302e-08 7.385107e-07 -3.2370554 0 46843 -3.2370554 -3.2370554 5.643019e-08 -1.8114517e-08 3.4257697e-08 1.5314739e-07 -3.2370554 0 Loop time of 4.13056 on 1 procs for 365 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 = -3.23705517452 -3.23705535291 -3.23705535291 Force two-norm initial, final = 0.00254016 2.3994e-10 Force max component initial, final = 0.00175801 2.20328e-10 Final line search alpha, max atom move = 1 2.20328e-10 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7943 | 3.7943 | 3.7943 | 0.0 | 91.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10065 | 0.10065 | 0.10065 | 0.0 | 2.44 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.02 Other | | 0.2345 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46843 -3.2369783 -3.2369783 0.23041008 -1.1675961 1.2264251 0.63240132 -3.2369783 0 46900 -3.2369785 -3.2369785 0.013065788 -0.012794602 -0.0069033265 0.058895293 -3.2369785 0 47000 -3.2369785 -3.2369785 -0.0018008468 -0.0033313531 -0.0027412456 0.00067005839 -3.2369785 0 47088 -3.2369785 -3.2369785 -0.00014382572 -0.00013535493 -0.00019273827 -0.00010338396 -3.2369785 0 Loop time of 2.80103 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 = -3.23697825235 -3.23697851542 -3.23697851542 Force two-norm initial, final = 0.00261339 3.73165e-07 Force max component initial, final = 0.00176444 2.77281e-07 Final line search alpha, max atom move = 1 2.77281e-07 Iterations, force evaluations = 245 489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5461 | 2.5461 | 2.5461 | 0.0 | 90.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095549 | 0.095549 | 0.095549 | 0.0 | 3.41 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.02 Other | | 0.1587 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47088 -3.2368823 -3.2368823 0.28784398 -1.1535089 1.2276978 0.78934302 -3.2368823 0 47100 -3.2368826 -3.2368826 -0.030913144 -0.0064268604 -0.15482379 0.068511217 -3.2368826 0 47200 -3.2368827 -3.2368827 5.925562e-05 4.2843248e-05 -5.3367475e-05 0.00018829109 -3.2368827 0 47300 -3.2368827 -3.2368827 2.4977141e-06 1.1617969e-06 5.0211934e-06 1.310152e-06 -3.2368827 0 47400 -3.2368827 -3.2368827 -3.903198e-08 7.9536419e-08 9.5204787e-08 -2.9183715e-07 -3.2368827 0 47500 -3.2368827 -3.2368827 1.7318082e-09 1.8922649e-09 2.3821217e-09 9.210379e-10 -3.2368827 0 47513 -3.2368827 -3.2368827 5.9140167e-11 2.4131783e-10 -2.3251952e-10 1.6862219e-10 -3.2368827 0 Loop time of 4.84855 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 = -3.23688231386 -3.23688267907 -3.23688267907 Force two-norm initial, final = 0.00269592 6.36206e-13 Force max component initial, final = 0.00176629 3.47205e-13 Final line search alpha, max atom move = 0.5 1.73602e-13 Iterations, force evaluations = 425 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3762 | 4.3762 | 4.3762 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089141 | 0.089141 | 0.089141 | 0.0 | 1.84 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.02 Other | | 0.3819 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47513 -3.2367688 -3.2367688 0.34159049 -1.136937 1.2264419 0.93526656 -3.2367688 0 47600 -3.2367693 -3.2367693 0.0040774569 0.0062251728 0.0054631712 0.00054402662 -3.2367693 0 47700 -3.2367693 -3.2367693 2.5162784e-05 2.8639231e-05 0.00012982944 -8.2980317e-05 -3.2367693 0 47800 -3.2367693 -3.2367693 -7.260752e-07 9.6990829e-07 -1.0279707e-06 -2.1201631e-06 -3.2367693 0 47868 -3.2367693 -3.2367693 4.3035338e-10 1.7864143e-09 -3.7179153e-10 -1.2356268e-10 -3.2367693 0 Loop time of 4.04322 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 = -3.23676878584 -3.23676926567 -3.23676926567 Force two-norm initial, final = 0.00278318 1.99529e-10 Force max component initial, final = 0.00176451 4.43918e-11 Final line search alpha, max atom move = 0.5 2.21959e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6843 | 3.6843 | 3.6843 | 0.0 | 91.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051355 | 0.051355 | 0.051355 | 0.0 | 1.27 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.02 Other | | 0.3066 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47868 -3.2366391 -3.2366391 0.39709905 -1.1046863 1.2246745 1.0713089 -3.2366391 0 47900 -3.2366397 -3.2366397 0.16915653 0.1530548 0.13309684 0.22131795 -3.2366397 0 48000 -3.2366397 -3.2366397 0.0039470098 0.0028626491 0.0046341737 0.0043442066 -3.2366397 0 48100 -3.2366397 -3.2366397 2.5404712e-05 3.006378e-05 1.8814718e-05 2.7335637e-05 -3.2366397 0 48200 -3.2366397 -3.2366397 1.3578334e-06 1.5905456e-06 1.3341484e-06 1.1488062e-06 -3.2366397 0 48235 -3.2366397 -3.2366397 1.0818695e-08 4.3316028e-08 -4.469427e-08 3.3834328e-08 -3.2366397 0 Loop time of 4.16261 on 1 procs for 367 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 = -3.23663912825 -3.2366397312 -3.2366397312 Force two-norm initial, final = 0.00286326 2.6434e-10 Force max component initial, final = 0.00176199 6.43024e-11 Final line search alpha, max atom move = 0.5 3.21512e-11 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8752 | 3.8752 | 3.8752 | 0.0 | 93.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035364 | 0.035364 | 0.035364 | 0.0 | 0.85 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.017205 | 0.017205 | 0.017205 | 0.0 | 0.41 Other | | 0.2347 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48235 -3.2364949 -3.2364949 0.44225579 -1.087974 1.2157232 1.1990182 -3.2364949 0 48300 -3.2364956 -3.2364956 0.076101535 0.059525329 0.090910923 0.077868354 -3.2364956 0 48400 -3.2364956 -3.2364956 -9.8619815e-05 0.00033888562 -0.00031352788 -0.00032121719 -3.2364956 0 48412 -3.2364956 -3.2364956 1.6278511e-05 -1.9320861e-05 3.2709665e-05 3.5446729e-05 -3.2364956 0 Loop time of 1.99283 on 1 procs for 177 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 = -3.23649486402 -3.23649559456 -3.23649559456 Force two-norm initial, final = 0.00295362 8.97118e-08 Force max component initial, final = 0.00174915 5.09993e-08 Final line search alpha, max atom move = 0.5 2.54997e-08 Iterations, force evaluations = 177 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7933 | 1.7933 | 1.7933 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05775 | 0.05775 | 0.05775 | 0.0 | 2.90 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.02 Other | | 0.1413 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48412 -3.2363374 -3.2363374 0.47735931 -1.0768916 1.2055423 1.3034272 -3.2363374 0 48500 -3.2363383 -3.2363383 0.10343352 0.13080987 0.11981292 0.05967779 -3.2363383 0 48572 -3.2363383 -3.2363383 -1.9608646e-06 1.2492155e-05 -3.9431637e-05 2.1056888e-05 -3.2363383 0 Loop time of 1.80441 on 1 procs for 160 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 = -3.23633743282 -3.2363382851 -3.2363382851 Force two-norm initial, final = 0.00303474 9.4996e-08 Force max component initial, final = 0.00187537 5.67336e-08 Final line search alpha, max atom move = 1 5.67336e-08 Iterations, force evaluations = 160 319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6211 | 1.6211 | 1.6211 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024317 | 0.024317 | 0.024317 | 0.0 | 1.35 Output | 0.021031 | 0.021031 | 0.021031 | 0.0 | 1.17 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.02 Other | | 0.1376 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48572 -3.2361682 -3.2361682 0.51438981 -1.0534781 1.1934922 1.4031554 -3.2361682 0 48600 -3.2361692 -3.2361692 0.24983361 0.37100222 0.28202381 0.09647481 -3.2361692 0 48700 -3.2361692 -3.2361692 -0.0011180559 -0.0012601158 -0.0013681111 -0.00072594077 -3.2361692 0 48800 -3.2361692 -3.2361692 7.2516463e-06 4.9457511e-06 5.45023e-06 1.1358958e-05 -3.2361692 0 48857 -3.2361692 -3.2361692 -4.9109306e-07 -5.8377514e-07 -7.0298656e-07 -1.8651748e-07 -3.2361692 0 Loop time of 3.19782 on 1 procs for 285 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 = -3.2361682485 -3.23616922108 -3.23616922108 Force two-norm initial, final = 0.00310648 1.64305e-09 Force max component initial, final = 0.00201891 1.01147e-09 Final line search alpha, max atom move = 1 1.01147e-09 Iterations, force evaluations = 285 567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9407 | 2.9407 | 2.9407 | 0.0 | 91.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079488 | 0.079488 | 0.079488 | 0.0 | 2.49 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.02 Other | | 0.1768 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48857 -3.2359887 -3.2359887 0.54732359 -1.0288527 1.1792712 1.4915523 -3.2359887 0 48900 -3.2359898 -3.2359898 0.016210877 0.026678675 0.030126852 -0.0081728948 -3.2359898 0 49000 -3.2359898 -3.2359898 0.00050214502 0.0042508546 0.0034500468 -0.0061944663 -3.2359898 0 49100 -3.2359898 -3.2359898 0.0042216577 -0.00020014114 0.0046188806 0.0082462335 -3.2359898 0 49200 -3.2359898 -3.2359898 -0.0034941014 -0.0028415268 -0.0042699444 -0.0033708329 -3.2359898 0 49300 -3.2359898 -3.2359898 0.00016722268 0.00023923347 -0.00013653372 0.00039896831 -3.2359898 0 49400 -3.2359898 -3.2359898 -2.9302415e-07 -7.4853809e-07 2.3573375e-08 -1.5410773e-07 -3.2359898 0 49500 -3.2359898 -3.2359898 -2.0166058e-07 -3.3798335e-07 -1.2002342e-07 -1.4697497e-07 -3.2359898 0 49563 -3.2359898 -3.2359898 -3.8056551e-10 -4.6017928e-10 3.0641693e-12 -6.8458142e-10 -3.2359898 0 Loop time of 8.02106 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 = -3.23598873844 -3.23598982495 -3.23598982495 Force two-norm initial, final = 0.0031696 4.03031e-11 Force max component initial, final = 0.00214615 8.07026e-12 Final line search alpha, max atom move = 0.5 4.03513e-12 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3473 | 7.3473 | 7.3473 | 0.0 | 91.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085124 | 0.085124 | 0.085124 | 0.0 | 1.06 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.00 Modify | 0.018571 | 0.018571 | 0.018571 | 0.0 | 0.23 Other | | 0.5697 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49563 -3.2358003 -3.2358003 0.57620902 -1.0031269 1.1628785 1.5688755 -3.2358003 0 49600 -3.2358014 -3.2358014 -0.04090535 -0.11638177 -0.07969126 0.073356985 -3.2358014 0 49700 -3.2358015 -3.2358015 0.010155798 0.052326004 -0.0053589613 -0.016499648 -3.2358015 0 49800 -3.2358015 -3.2358015 0.0014843109 0.0013433977 -0.00054796891 0.003657504 -3.2358015 0 49900 -3.2358015 -3.2358015 0.00015281899 0.00028269836 -0.00088183209 0.0010575907 -3.2358015 0 49926 -3.2358015 -3.2358015 1.5586702e-06 -6.3626343e-06 2.7806474e-06 8.2579975e-06 -3.2358015 0 Loop time of 4.14129 on 1 procs for 363 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 = -3.23580029289 -3.23580148386 -3.23580148386 Force two-norm initial, final = 0.00322299 2.10131e-07 Force max component initial, final = 0.00225747 4.20236e-08 Final line search alpha, max atom move = 0.5 2.10118e-08 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6443 | 3.6443 | 3.6443 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093074 | 0.093074 | 0.093074 | 0.0 | 2.25 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.02 Other | | 0.4029 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49926 -3.2356043 -3.2356043 0.60114452 -0.97649036 1.1445137 1.6354102 -3.2356043 0 50000 -3.2356055 -3.2356055 -0.014365849 0.0029569508 0.00015431661 -0.046208814 -3.2356055 0 50100 -3.2356055 -3.2356055 -0.0019633316 -0.0071094683 0.00071418104 0.00050529241 -3.2356055 0 50200 -3.2356055 -3.2356055 -0.00090890368 -0.00027839959 -0.0014157857 -0.0010325257 -3.2356055 0 50281 -3.2356055 -3.2356055 -4.5598527e-08 -2.3418919e-06 1.0675691e-07 2.0983394e-06 -3.2356055 0 Loop time of 4.04906 on 1 procs for 355 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 = -3.23560425693 -3.23560554159 -3.23560554159 Force two-norm initial, final = 0.00326608 3.73167e-08 Force max component initial, final = 0.00235327 8.54052e-09 Final line search alpha, max atom move = 0.5 4.27026e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7327 | 3.7327 | 3.7327 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066746 | 0.066746 | 0.066746 | 0.0 | 1.65 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.02 Other | | 0.2487 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50281 -3.2354019 -3.2354019 0.61622214 -0.95196779 1.1243204 1.6763139 -3.2354019 0 50300 -3.2354031 -3.2354031 0.14881277 0.26572976 0.1468356 0.033872962 -3.2354031 0 50400 -3.2354033 -3.2354033 0.011185788 -0.011422698 0.018796077 0.026183987 -3.2354033 0 50500 -3.2354033 -3.2354033 0.0063387275 0.024007973 -0.0052076979 0.00021590748 -3.2354033 0 50600 -3.2354033 -3.2354033 0.0047562762 0.00021678517 0.0079698103 0.0060822331 -3.2354033 0 50700 -3.2354033 -3.2354033 0.0001721202 0.00095312005 0.001254993 -0.0016917524 -3.2354033 0 50800 -3.2354033 -3.2354033 -2.1787592e-05 -1.1223126e-05 -2.0582196e-05 -3.3557453e-05 -3.2354033 0 50900 -3.2354033 -3.2354033 -1.8257185e-06 -5.6466544e-06 -4.1413389e-07 5.8363273e-07 -3.2354033 0 50994 -3.2354033 -3.2354033 1.5521015e-09 1.9647117e-07 -1.1804053e-07 -7.377433e-08 -3.2354033 0 Loop time of 8.04939 on 1 procs for 713 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 = -3.23540193015 -3.235403292 -3.235403292 Force two-norm initial, final = 0.00328401 4.47173e-10 Force max component initial, final = 0.0024122 2.8274e-10 Final line search alpha, max atom move = 0.5 1.4137e-10 Iterations, force evaluations = 713 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3795 | 7.3795 | 7.3795 | 0.0 | 91.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14189 | 0.14189 | 0.14189 | 0.0 | 1.76 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 0.02 Other | | 0.526 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25050 ave 25050 max 25050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25050 Ave neighs/atom = 215.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50994 -3.2351946 -3.2351946 0.6395039 -0.92168786 1.1030862 1.7371134 -3.2351946 0 51000 -3.2351956 -3.2351956 0.10716801 0.10250264 0.094683857 0.12431753 -3.2351956 0 51100 -3.235196 -3.235196 0.025434841 0.032472309 0.023418957 0.020413259 -3.235196 0 51200 -3.235196 -3.235196 -5.9619467e-05 0.0001495603 -0.00010464863 -0.00022377007 -3.235196 0 51300 -3.235196 -3.235196 -2.5657562e-05 -1.2411547e-05 -9.0438089e-06 -5.551733e-05 -3.235196 0 51347 -3.235196 -3.235196 5.4112166e-07 3.0386993e-06 3.1715305e-06 -4.5868648e-06 -3.235196 0 Loop time of 3.98823 on 1 procs for 353 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 = -3.23519457476 -3.23519600739 -3.23519600739 Force two-norm initial, final = 0.00332056 1.72234e-08 Force max component initial, final = 0.00249977 6.6006e-09 Final line search alpha, max atom move = 0.5 3.3003e-09 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6672 | 3.6672 | 3.6672 | 0.0 | 91.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050632 | 0.050632 | 0.050632 | 0.0 | 1.27 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.02 Other | | 0.2694 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51347 -3.2349834 -3.2349834 0.65330517 -0.89254778 1.079095 1.7733683 -3.2349834 0 51400 -3.2349848 -3.2349848 -0.005153392 0.016593682 -0.0033287062 -0.028725152 -3.2349848 0 51500 -3.2349848 -3.2349848 0.001775582 -0.0063082384 -0.00621202 0.017847004 -3.2349848 0 51600 -3.2349848 -3.2349848 -0.0053113256 0.00036052372 0.005514477 -0.021808978 -3.2349848 0 51700 -3.2349848 -3.2349848 -9.7742777e-05 -0.010622502 0.0042123243 0.0061169494 -3.2349848 0 51800 -3.2349848 -3.2349848 -3.0119921e-06 3.2700577e-06 -4.4883974e-06 -7.8176367e-06 -3.2349848 0 51855 -3.2349848 -3.2349848 1.3993894e-07 -1.7795371e-07 2.582988e-07 3.3947172e-07 -3.2349848 0 Loop time of 5.82831 on 1 procs for 508 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.234983356 -3.23498484227 -3.23498484227 Force two-norm initial, final = 0.00333041 9.06525e-10 Force max component initial, final = 0.00255202 4.88523e-10 Final line search alpha, max atom move = 1 4.88523e-10 Iterations, force evaluations = 508 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3765 | 5.3765 | 5.3765 | 0.0 | 92.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091326 | 0.091326 | 0.091326 | 0.0 | 1.57 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.00 Modify | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.02 Other | | 0.359 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51855 -3.2347694 -3.2347694 0.66373126 -0.86367369 1.0543594 1.8005081 -3.2347694 0 51900 -3.2347709 -3.2347709 -0.053133142 -0.027425178 -0.15149874 0.019524492 -3.2347709 0 52000 -3.2347709 -3.2347709 0.012301986 0.013288537 0.010406139 0.013211282 -3.2347709 0 52079 -3.2347709 -3.2347709 -0.00074766774 -0.0011014112 -0.0011338026 -7.7894072e-06 -3.2347709 0 Loop time of 2.56391 on 1 procs for 224 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 = -3.23476938092 -3.23477090686 -3.23477090686 Force two-norm initial, final = 0.00333071 2.29464e-06 Force max component initial, final = 0.00259116 1.63171e-06 Final line search alpha, max atom move = 1 1.63171e-06 Iterations, force evaluations = 224 445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3308 | 2.3308 | 2.3308 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060354 | 0.060354 | 0.060354 | 0.0 | 2.35 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.02 Other | | 0.1721 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52079 -3.2345537 -3.2345537 0.67016173 -0.83563784 1.0272594 1.8188636 -3.2345537 0 52100 -3.2345552 -3.2345552 0.046730071 0.06747296 0.040197082 0.03252017 -3.2345552 0 52200 -3.2345553 -3.2345553 0.00041331484 0.00089469373 0.00045440456 -0.00010915377 -3.2345553 0 52300 -3.2345553 -3.2345553 5.6148811e-07 8.0922016e-08 5.262087e-07 1.0773336e-06 -3.2345553 0 52400 -3.2345553 -3.2345553 7.7360502e-08 9.9438034e-08 1.8518145e-07 -5.253798e-08 -3.2345553 0 52434 -3.2345553 -3.2345553 1.4286222e-10 1.182532e-10 3.3657026e-10 -2.6236813e-11 -3.2345553 0 Loop time of 4.06413 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 = -3.23455370647 -3.23455525689 -3.23455525689 Force two-norm initial, final = 0.00332054 1.05801e-11 Force max component initial, final = 0.00261767 2.52299e-12 Final line search alpha, max atom move = 0.5 1.2615e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7138 | 3.7138 | 3.7138 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16101 | 0.16101 | 0.16101 | 0.0 | 3.96 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.02 Other | | 0.1882 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25044 ave 25044 max 25044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25044 Ave neighs/atom = 215.897 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52434 -3.2343373 -3.2343373 0.67501544 -0.80525613 1.001348 1.8289544 -3.2343373 0 52500 -3.2343388 -3.2343388 -0.036193324 -0.057197072 -0.010850247 -0.040532653 -3.2343388 0 52600 -3.2343389 -3.2343389 0.026852881 0.0060198801 0.037277694 0.03726107 -3.2343389 0 52700 -3.2343389 -3.2343389 -0.0025222282 -0.0031753413 -0.0023302809 -0.0020610624 -3.2343389 0 52800 -3.2343389 -3.2343389 -0.00010060655 -8.4410377e-05 -0.00010025152 -0.00011715776 -3.2343389 0 52900 -3.2343389 -3.2343389 -7.0303784e-05 -3.2381695e-05 -0.00013111346 -4.7416201e-05 -3.2343389 0 53000 -3.2343389 -3.2343389 -2.8657293e-06 -4.4399248e-06 -1.4015686e-06 -2.7556945e-06 -3.2343389 0 53100 -3.2343389 -3.2343389 -6.337613e-07 -1.7119282e-07 -4.681193e-07 -1.2619718e-06 -3.2343389 0 53200 -3.2343389 -3.2343389 1.7186101e-08 4.9957111e-09 -1.591239e-08 6.2474983e-08 -3.2343389 0 53300 -3.2343389 -3.2343389 -1.5502261e-09 -8.8956316e-08 -8.4485658e-08 1.687913e-07 -3.2343389 0 53400 -3.2343389 -3.2343389 -5.3642257e-09 -1.7032303e-08 -8.1342164e-09 9.0738425e-09 -3.2343389 0 53500 -3.2343389 -3.2343389 -2.0681635e-09 -1.3992901e-09 -2.9589558e-09 -1.8462447e-09 -3.2343389 0 53548 -3.2343389 -3.2343389 1.4021287e-12 5.5724831e-11 -4.1853226e-11 -9.6652188e-12 -3.2343389 0 Loop time of 12.6268 on 1 procs for 1114 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 = -3.23433732044 -3.23433888455 -3.23433888455 Force two-norm initial, final = 0.00330087 1.72632e-13 Force max component initial, final = 0.00263228 8.02057e-14 Final line search alpha, max atom move = 0.5 4.01028e-14 Iterations, force evaluations = 1114 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.513 | 11.513 | 11.513 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25377 | 0.25377 | 0.25377 | 0.0 | 2.01 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.018901 | 0.018901 | 0.018901 | 0.0 | 0.15 Other | | 0.8403 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53548 -3.2341212 -3.2341212 0.67620616 -0.77590338 0.97332917 1.8311927 -3.2341212 0 53600 -3.2341226 -3.2341226 0.025764164 0.036033458 0.061016943 -0.019757908 -3.2341226 0 53700 -3.2341227 -3.2341227 -0.0061881406 0.0012083492 -0.024138472 0.0043657014 -3.2341227 0 53800 -3.2341227 -3.2341227 0.0073882136 0.0075244779 0.0076300387 0.007010124 -3.2341227 0 53900 -3.2341227 -3.2341227 0.00019113383 -0.00086478175 0.00081300259 0.00062518065 -3.2341227 0 54000 -3.2341227 -3.2341227 -1.00189e-06 -1.483622e-06 -6.825555e-07 -8.3949259e-07 -3.2341227 0 54100 -3.2341227 -3.2341227 2.1248681e-07 2.6891566e-07 1.280315e-07 2.4051327e-07 -3.2341227 0 54200 -3.2341227 -3.2341227 4.2790037e-10 1.303945e-08 -7.7803049e-09 -3.9754436e-09 -3.2341227 0 54241 -3.2341227 -3.2341227 -1.2074961e-09 -1.065428e-10 -2.1131698e-09 -1.4027758e-09 -3.2341227 0 Loop time of 7.8588 on 1 procs for 693 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 = -3.23412115517 -3.23412271877 -3.23412271877 Force two-norm initial, final = 0.0032715 4.06422e-12 Force max component initial, final = 0.00263559 3.04149e-12 Final line search alpha, max atom move = 1 3.04149e-12 Iterations, force evaluations = 693 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1556 | 7.1556 | 7.1556 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1176 | 0.1176 | 0.1176 | 0.0 | 1.50 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.001543 | 0.001543 | 0.001543 | 0.0 | 0.02 Other | | 0.5837 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54241 -3.2339061 -3.2339061 0.67465262 -0.7465619 0.94446144 1.8260583 -3.2339061 0 54300 -3.2339075 -3.2339075 -0.012781719 -0.049339032 0.05216054 -0.041166666 -3.2339075 0 54400 -3.2339076 -3.2339076 -0.014634738 -0.002110929 0.0052625396 -0.047055825 -3.2339076 0 54500 -3.2339076 -3.2339076 -0.00283412 0.0022414256 -0.018651922 0.0079081367 -3.2339076 0 54600 -3.2339076 -3.2339076 -9.277477e-05 0.012054659 -0.010326286 -0.0020066974 -3.2339076 0 54700 -3.2339076 -3.2339076 0.00043333022 0.00064679716 0.00059193189 6.1261605e-05 -3.2339076 0 54792 -3.2339076 -3.2339076 3.6311441e-05 0.00012742645 0.00017439479 -0.00019288692 -3.2339076 0 Loop time of 6.27732 on 1 procs for 551 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 = -3.23390607505 -3.23390762607 -3.23390762607 Force two-norm initial, final = 0.00323311 4.23024e-07 Force max component initial, final = 0.00262829 2.77624e-07 Final line search alpha, max atom move = 1 2.77624e-07 Iterations, force evaluations = 551 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6984 | 5.6984 | 5.6984 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14673 | 0.14673 | 0.14673 | 0.0 | 2.34 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0017197 | 0.0017197 | 0.0017197 | 0.0 | 0.03 Other | | 0.4302 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54792 -3.2336929 -3.2336929 0.67055807 -0.71717376 0.91503079 1.8138172 -3.2336929 0 54800 -3.2336941 -3.2336941 0.043752156 0.9600382 -0.56273886 -0.26604287 -3.2336941 0 54900 -3.2336944 -3.2336944 0.00062926769 -0.0010046439 0.0023720875 0.00052035954 -3.2336944 0 55000 -3.2336944 -3.2336944 0.00090930261 0.0023936823 0.0010244293 -0.00069020381 -3.2336944 0 55100 -3.2336944 -3.2336944 -1.9464527e-05 -6.2230784e-05 -1.9579313e-05 2.3416516e-05 -3.2336944 0 55147 -3.2336944 -3.2336944 -3.7096983e-08 -7.8625527e-08 4.9592448e-07 -5.285899e-07 -3.2336944 0 Loop time of 4.03067 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 = -3.23369288434 -3.23369441194 -3.23369441194 Force two-norm initial, final = 0.00318599 3.30115e-08 Force max component initial, final = 0.00261076 6.81455e-09 Final line search alpha, max atom move = 0.5 3.40727e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6406 | 3.6406 | 3.6406 | 0.0 | 90.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067099 | 0.067099 | 0.067099 | 0.0 | 1.66 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.02 Other | | 0.322 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55147 -3.2334823 -3.2334823 0.66993377 -0.67953988 0.88710028 1.8022409 -3.2334823 0 55200 -3.2334838 -3.2334838 -0.01592858 -0.088443859 -0.053626981 0.094285099 -3.2334838 0 55300 -3.2334838 -3.2334838 0.0034862906 -0.0078629007 -0.0094078518 0.027729624 -3.2334838 0 55345 -3.2334838 -3.2334838 0.00093853356 0.0014922818 0.0012404548 8.2864039e-05 -3.2334838 0 Loop time of 2.26515 on 1 procs for 198 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23348234067 -3.23348383935 -3.23348383935 Force two-norm initial, final = 0.00313691 2.80947e-06 Force max component initial, final = 0.00259419 2.14815e-06 Final line search alpha, max atom move = 1 2.14815e-06 Iterations, force evaluations = 198 395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0734 | 2.0734 | 2.0734 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043273 | 0.043273 | 0.043273 | 0.0 | 1.91 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.02 Other | | 0.148 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55345 -3.2332752 -3.2332752 0.65595102 -0.65790493 0.85496923 1.7707888 -3.2332752 0 55400 -3.2332766 -3.2332766 -0.02103456 -0.019595498 -0.05529325 0.011785067 -3.2332766 0 55500 -3.2332766 -3.2332766 -0.0097182258 -3.2812344e-06 7.9464873e-05 -0.029230861 -3.2332766 0 55600 -3.2332766 -3.2332766 0.015981584 0.023187887 0.023299715 0.0014571513 -3.2332766 0 55700 -3.2332766 -3.2332766 -0.00027934455 -0.00025058445 -0.00041964897 -0.00016780022 -3.2332766 0 55800 -3.2332766 -3.2332766 -0.00016853603 -0.00013320558 0.00010053201 -0.00047293453 -3.2332766 0 55900 -3.2332766 -3.2332766 3.9807838e-06 1.1453645e-06 5.1103336e-06 5.6866533e-06 -3.2332766 0 56000 -3.2332766 -3.2332766 1.3719483e-06 3.2483043e-06 1.1456219e-06 -2.7808121e-07 -3.2332766 0 56049 -3.2332766 -3.2332766 2.3933094e-08 -2.7290713e-08 1.1220963e-07 -1.3119631e-08 -3.2332766 0 Loop time of 7.97546 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 = -3.23327515838 -3.23327660788 -3.23327660788 Force two-norm initial, final = 0.0030685 7.12279e-10 Force max component initial, final = 0.002549 1.61526e-10 Final line search alpha, max atom move = 0.5 8.07631e-11 Iterations, force evaluations = 704 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2482 | 7.2482 | 7.2482 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24433 | 0.24433 | 0.24433 | 0.0 | 3.06 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0015635 | 0.0015635 | 0.0015635 | 0.0 | 0.02 Other | | 0.4811 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56049 -3.2330719 -3.2330719 0.64411176 -0.63069059 0.82248594 1.7405399 -3.2330719 0 56100 -3.2330733 -3.2330733 0.067130015 0.036523843 0.059762117 0.10510409 -3.2330733 0 56200 -3.2330733 -3.2330733 0.0051018981 0.0024949567 0.0047511428 0.0080595948 -3.2330733 0 56300 -3.2330733 -3.2330733 0.0014130949 0.00027727782 0.0012598199 0.0027021871 -3.2330733 0 56400 -3.2330733 -3.2330733 0.00010483324 -7.1333777e-05 0.00012138403 0.00026444947 -3.2330733 0 56420 -3.2330733 -3.2330733 0.00010484889 0.00010379528 0.00010213231 0.00010861908 -3.2330733 0 Loop time of 4.22822 on 1 procs for 371 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 = -3.23307192608 -3.23307332471 -3.23307332471 Force two-norm initial, final = 0.00299873 2.71414e-07 Force max component initial, final = 0.00250555 1.56358e-07 Final line search alpha, max atom move = 0.5 7.81792e-08 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8255 | 3.8255 | 3.8255 | 0.0 | 90.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11793 | 0.11793 | 0.11793 | 0.0 | 2.79 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.02 Other | | 0.2838 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56420 -3.2328732 -3.2328732 0.6313612 -0.60214485 0.79096194 1.7052665 -3.2328732 0 56500 -3.2328746 -3.2328746 -0.015268877 -0.050364315 -0.0055492626 0.010106945 -3.2328746 0 56600 -3.2328746 -3.2328746 0.0011922018 0.0016553613 -0.0024551548 0.0043763988 -3.2328746 0 56700 -3.2328746 -3.2328746 0.001884942 0.0031278675 0.0012037227 0.0013232357 -3.2328746 0 56719 -3.2328746 -3.2328746 -0.00070113813 -0.0012369958 -0.0012799238 0.00041350524 -3.2328746 0 Loop time of 3.39162 on 1 procs for 299 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23287323262 -3.2328745732 -3.2328745732 Force two-norm initial, final = 0.00292268 2.70381e-06 Force max component initial, final = 0.00245485 1.84258e-06 Final line search alpha, max atom move = 1 1.84258e-06 Iterations, force evaluations = 299 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1305 | 3.1305 | 3.1305 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047957 | 0.047957 | 0.047957 | 0.0 | 1.41 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.02 Other | | 0.2124 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56719 -3.2326796 -3.2326796 0.6158891 -0.57533844 0.75764289 1.6653629 -3.2326796 0 56800 -3.2326809 -3.2326809 0.035318345 -0.028518612 0.087138609 0.047335039 -3.2326809 0 56900 -3.2326809 -3.2326809 -2.2498114e-05 0.00044605695 -0.00087568067 0.00036212938 -3.2326809 0 57000 -3.2326809 -3.2326809 -1.7495169e-05 -4.1294118e-05 -5.4880461e-06 -5.703344e-06 -3.2326809 0 57072 -3.2326809 -3.2326809 -9.777152e-08 -2.0737165e-06 9.9106931e-07 7.8933262e-07 -3.2326809 0 Loop time of 4.04269 on 1 procs for 353 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23267961065 -3.23268088774 -3.23268088774 Force two-norm initial, final = 0.00284059 4.24548e-09 Force max component initial, final = 0.00239749 2.98551e-09 Final line search alpha, max atom move = 1 2.98551e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6828 | 3.6828 | 3.6828 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09991 | 0.09991 | 0.09991 | 0.0 | 2.47 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.02 Other | | 0.259 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4777 ave 4777 max 4777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57072 -3.2324915 -3.2324915 0.60024413 -0.54626687 0.72673034 1.6202689 -3.2324915 0 57100 -3.2324927 -3.2324927 -0.1289248 -0.15435228 -0.15284806 -0.079574064 -3.2324927 0 57200 -3.2324928 -3.2324928 -0.022533267 -0.015261665 -0.015929892 -0.036408243 -3.2324928 0 57300 -3.2324928 -3.2324928 -0.00012975513 0.00014406449 3.4107865e-05 -0.00056743774 -3.2324928 0 57369 -3.2324928 -3.2324928 -5.845604e-06 5.3298375e-07 6.8332773e-07 -1.8753123e-05 -3.2324928 0 Loop time of 3.3655 on 1 procs for 297 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23249154924 -3.23249275653 -3.23249275653 Force two-norm initial, final = 0.00275228 2.83278e-08 Force max component initial, final = 0.00233265 2.6998e-08 Final line search alpha, max atom move = 1 2.6998e-08 Iterations, force evaluations = 297 593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1096 | 3.1096 | 3.1096 | 0.0 | 92.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10083 | 0.10083 | 0.10083 | 0.0 | 3.00 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.02 Other | | 0.1542 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57369 -3.2323095 -3.2323095 0.5823476 -0.51876176 0.6943447 1.5714599 -3.2323095 0 57400 -3.2323106 -3.2323106 0.03041042 0.28014296 -0.10873213 -0.080179578 -3.2323106 0 57500 -3.2323106 -3.2323106 -0.016425988 -0.019129342 -0.012384984 -0.01776364 -3.2323106 0 57600 -3.2323106 -3.2323106 -0.00040507669 -0.0026626817 0.00041718476 0.0010302669 -3.2323106 0 57664 -3.2323106 -3.2323106 -0.00038423985 -0.00034418081 -0.0010242528 0.00021571409 -3.2323106 0 Loop time of 3.36944 on 1 procs for 295 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 = -3.23230949004 -3.23231062455 -3.23231062455 Force two-norm initial, final = 0.00265908 1.59294e-06 Force max component initial, final = 0.00226245 1.47466e-06 Final line search alpha, max atom move = 1 1.47466e-06 Iterations, force evaluations = 295 589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0889 | 3.0889 | 3.0889 | 0.0 | 91.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10053 | 0.10053 | 0.10053 | 0.0 | 2.98 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.02 Other | | 0.1791 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57664 -3.2321338 -3.2321338 0.56265482 -0.49194782 0.66078943 1.5191228 -3.2321338 0 57700 -3.2321349 -3.2321349 0.017813738 0.016175142 0.017867448 0.019398623 -3.2321349 0 57800 -3.2321349 -3.2321349 -0.00029552921 -0.00034588222 -0.0003499744 -0.00019073102 -3.2321349 0 57890 -3.2321349 -3.2321349 -1.0759562e-07 -4.0685992e-07 -1.8913946e-06 1.9754677e-06 -3.2321349 0 Loop time of 2.54963 on 1 procs for 226 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 = -3.23213383704 -3.23213489628 -3.23213489628 Force two-norm initial, final = 0.00256099 6.00602e-09 Force max component initial, final = 0.00218717 2.84417e-09 Final line search alpha, max atom move = 1 2.84417e-09 Iterations, force evaluations = 226 449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3241 | 2.3241 | 2.3241 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044191 | 0.044191 | 0.044191 | 0.0 | 1.73 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.02 Other | | 0.1807 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57890 -3.231965 -3.231965 0.54241392 -0.46479236 0.62917479 1.4628593 -3.231965 0 57900 -3.2319658 -3.2319658 -0.2792457 -0.49560167 -0.48145801 0.13932258 -3.2319658 0 58000 -3.2319659 -3.2319659 -0.01420938 -0.010657643 -0.011360146 -0.020610352 -3.2319659 0 58100 -3.2319659 -3.2319659 2.6293944e-05 -9.7144826e-05 -6.9769605e-05 0.00024579626 -3.2319659 0 58200 -3.2319659 -3.2319659 2.9414586e-05 4.5289183e-05 4.1513161e-05 1.4414125e-06 -3.2319659 0 58243 -3.2319659 -3.2319659 -6.5160315e-07 3.5237592e-07 2.3570631e-07 -2.5428917e-06 -3.2319659 0 Loop time of 3.98273 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 = -3.23196495718 -3.23196593854 -3.23196593854 Force two-norm initial, final = 0.00245877 4.42192e-09 Force max component initial, final = 0.00210622 3.66123e-09 Final line search alpha, max atom move = 0.5 1.83062e-09 Iterations, force evaluations = 353 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5675 | 3.5675 | 3.5675 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051231 | 0.051231 | 0.051231 | 0.0 | 1.29 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.02 Other | | 0.363 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58243 -3.2318032 -3.2318032 0.52058966 -0.43833308 0.59647477 1.4036273 -3.2318032 0 58300 -3.2318041 -3.2318041 -0.0014361388 -0.0049164065 0.005131369 -0.0045233789 -3.2318041 0 58400 -3.2318041 -3.2318041 0.0074970902 0.0012927009 0.018942317 0.0022562531 -3.2318041 0 58500 -3.2318041 -3.2318041 0.0011286792 0.0017377193 -0.00083717288 0.0024854913 -3.2318041 0 58600 -3.2318041 -3.2318041 6.9152558e-05 -0.00099788006 0.0010327918 0.0001725459 -3.2318041 0 58608 -3.2318041 -3.2318041 6.5343024e-07 8.1296381e-06 -6.1308876e-06 -3.8459723e-08 -3.2318041 0 Loop time of 4.11227 on 1 procs for 365 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 = -3.2318031803 -3.23180408314 -3.23180408314 Force two-norm initial, final = 0.00235237 1.54117e-07 Force max component initial, final = 0.002021 3.44412e-08 Final line search alpha, max atom move = 0.5 1.72206e-08 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7566 | 3.7566 | 3.7566 | 0.0 | 91.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13242 | 0.13242 | 0.13242 | 0.0 | 3.22 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.02 Other | | 0.2222 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58608 -3.2316488 -3.2316488 0.49767148 -0.41221903 0.56373308 1.3415004 -3.2316488 0 58700 -3.2316496 -3.2316496 -0.0026216635 0.016722094 -0.018700786 -0.0058862988 -3.2316496 0 58800 -3.2316496 -3.2316496 0.015803333 0.010988987 0.035912309 0.00050870261 -3.2316496 0 58900 -3.2316496 -3.2316496 -1.8553801e-05 -0.00090818292 -0.0018437357 0.0026962572 -3.2316496 0 59000 -3.2316496 -3.2316496 -0.00015403958 0.0044181398 -0.00060520578 -0.0042750527 -3.2316496 0 59100 -3.2316496 -3.2316496 -3.0221623e-06 -5.4922858e-06 -2.2471607e-06 -1.3270403e-06 -3.2316496 0 59138 -3.2316496 -3.2316496 -1.4194542e-08 -2.250511e-07 -6.4179768e-08 2.4664725e-07 -3.2316496 0 Loop time of 5.95264 on 1 procs for 530 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23164880492 -3.23164962949 -3.23164962949 Force two-norm initial, final = 0.00224231 7.07073e-10 Force max component initial, final = 0.0019316 3.55141e-10 Final line search alpha, max atom move = 1 3.55141e-10 Iterations, force evaluations = 530 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5327 | 5.5327 | 5.5327 | 0.0 | 92.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10786 | 0.10786 | 0.10786 | 0.0 | 1.81 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.02 Other | | 0.3107 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59138 -3.2315021 -3.2315021 0.47374864 -0.38646514 0.53099269 1.2767184 -3.2315021 0 59200 -3.2315028 -3.2315028 0.011334165 0.011140678 -0.0018230423 0.024684861 -3.2315028 0 59300 -3.2315028 -3.2315028 1.232139e-06 -0.00019575164 0.00017639448 2.3053585e-05 -3.2315028 0 59400 -3.2315028 -3.2315028 -1.6753473e-06 1.3101954e-06 -4.7190808e-08 -6.2890464e-06 -3.2315028 0 59500 -3.2315028 -3.2315028 -4.6142248e-08 4.5045033e-09 -7.0887382e-08 -7.2043865e-08 -3.2315028 0 59600 -3.2315028 -3.2315028 -1.0263488e-08 -3.5410784e-08 -5.5987176e-09 1.0219037e-08 -3.2315028 0 59700 -3.2315028 -3.2315028 -1.3299026e-09 3.6973462e-09 -2.6573229e-09 -5.0297312e-09 -3.2315028 0 59711 -3.2315028 -3.2315028 1.0076784e-09 1.9021304e-09 -1.4162095e-10 1.2625256e-09 -3.2315028 0 Loop time of 6.46476 on 1 procs for 573 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 = -3.23150210101 -3.23150284707 -3.23150284707 Force two-norm initial, final = 0.0021289 3.40171e-12 Force max component initial, final = 0.00183837 2.73901e-12 Final line search alpha, max atom move = 1 2.73901e-12 Iterations, force evaluations = 573 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0014 | 6.0014 | 6.0014 | 0.0 | 92.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12673 | 0.12673 | 0.12673 | 0.0 | 1.96 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0013733 | 0.0013733 | 0.0013733 | 0.0 | 0.02 Other | | 0.335 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59711 -3.2313633 -3.2313633 0.44590494 -0.36661979 0.4982626 1.206072 -3.2313633 0 59800 -3.231364 -3.231364 -0.0010217949 0.018655912 0.0067969533 -0.02851825 -3.231364 0 59900 -3.231364 -3.231364 -3.4503685e-05 -0.004121581 0.0029920143 0.0010260556 -3.231364 0 60000 -3.231364 -3.231364 -8.0360334e-05 0.00073060493 -0.00045209872 -0.00051958722 -3.231364 0 60100 -3.231364 -3.231364 -0.00046308886 -0.0007840994 8.150093e-06 -0.00061331728 -3.231364 0 60108 -3.231364 -3.231364 -0.00017640998 -0.0004507411 0.00023609116 -0.00031458001 -3.231364 0 Loop time of 4.47608 on 1 procs for 397 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23136331193 -3.23136397934 -3.23136397934 Force two-norm initial, final = 0.00201015 8.7635e-07 Force max component initial, final = 0.00173669 6.49069e-07 Final line search alpha, max atom move = 1 6.49069e-07 Iterations, force evaluations = 397 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0791 | 4.0791 | 4.0791 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085182 | 0.085182 | 0.085182 | 0.0 | 1.90 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.02 Other | | 0.3108 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60108 -3.2312327 -3.2312327 0.4230058 -0.3365498 0.46580752 1.1397597 -3.2312327 0 60200 -3.2312333 -3.2312333 0.014381845 0.081123648 -0.045040195 0.0070620803 -3.2312333 0 60300 -3.2312333 -3.2312333 -0.0017452592 -0.0023100856 -0.0047204006 0.0017947085 -3.2312333 0 60400 -3.2312333 -3.2312333 0.00020723158 8.8094887e-05 0.00035949976 0.00017410009 -3.2312333 0 60464 -3.2312333 -3.2312333 9.4634177e-08 1.4032489e-06 -1.0490039e-06 -7.0342494e-08 -3.2312333 0 Loop time of 4.00571 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 = -3.23123266592 -3.23123326005 -3.23123326005 Force two-norm initial, final = 0.00189312 5.32238e-08 Force max component initial, final = 0.00164124 1.2796e-08 Final line search alpha, max atom move = 0.5 6.39802e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.597 | 3.597 | 3.597 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08783 | 0.08783 | 0.08783 | 0.0 | 2.19 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.02 Other | | 0.32 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25054 ave 25054 max 25054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25054 Ave neighs/atom = 215.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60464 -3.2311103 -3.2311103 0.39677919 -0.31132727 0.43292171 1.0687431 -3.2311103 0 60500 -3.2311108 -3.2311108 0.018093234 0.008326912 0.025944148 0.020008643 -3.2311108 0 60600 -3.2311109 -3.2311109 -0.0005576179 -0.00012226432 -0.0011592803 -0.00039130911 -3.2311109 0 60700 -3.2311109 -3.2311109 4.3398863e-05 -6.9656745e-06 0.00010890876 2.8253501e-05 -3.2311109 0 60800 -3.2311109 -3.2311109 -4.2182849e-06 2.4951955e-06 -1.1882821e-05 -3.2672292e-06 -3.2311109 0 60820 -3.2311109 -3.2311109 7.8471068e-10 2.4382976e-09 9.4358357e-09 -9.5200013e-09 -3.2311109 0 Loop time of 4.03033 on 1 procs for 356 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23111034204 -3.23111086417 -3.23111086417 Force two-norm initial, final = 0.00177157 1.47873e-09 Force max component initial, final = 0.00153902 2.8924e-10 Final line search alpha, max atom move = 0.5 1.4462e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7094 | 3.7094 | 3.7094 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11652 | 0.11652 | 0.11652 | 0.0 | 2.89 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.02 Other | | 0.2035 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25070 ave 25070 max 25070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25070 Ave neighs/atom = 216.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60820 -3.2309965 -3.2309965 0.36970446 -0.2868618 0.4003327 0.99564248 -3.2309965 0 60900 -3.230997 -3.230997 -0.022854795 -0.03123041 -0.046522042 0.0091880662 -3.230997 0 61000 -3.230997 -3.230997 0.010415429 -0.0024707214 0.0091336848 0.024583322 -3.230997 0 61100 -3.230997 -3.230997 0.00016079369 0.00034518536 0.00013415895 3.036757e-06 -3.230997 0 61175 -3.230997 -3.230997 -4.2821693e-08 -2.161328e-07 5.3319862e-08 3.4347858e-08 -3.230997 0 Loop time of 4.00704 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 = -3.23099651039 -3.23099696696 -3.23099696696 Force two-norm initial, final = 0.00164771 1.72168e-08 Force max component initial, final = 0.00143378 4.69509e-09 Final line search alpha, max atom move = 0.5 2.34755e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5959 | 3.5959 | 3.5959 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10398 | 0.10398 | 0.10398 | 0.0 | 2.59 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.02 Other | | 0.3062 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61175 -3.2308913 -3.2308913 0.34199867 -0.26266429 0.36778502 0.92087529 -3.2308913 0 61200 -3.2308917 -3.2308917 -0.062595577 -0.13650742 -0.079531436 0.028252124 -3.2308917 0 61300 -3.2308917 -3.2308917 -0.0045674222 0.0010131724 -0.0031686654 -0.011546773 -3.2308917 0 61400 -3.2308917 -3.2308917 0.00061090553 0.0007918421 0.0010897818 -4.8907302e-05 -3.2308917 0 61500 -3.2308917 -3.2308917 1.0455905e-05 8.3863068e-08 -1.8812991e-06 3.3165152e-05 -3.2308917 0 61530 -3.2308917 -3.2308917 -4.9666859e-09 4.8601223e-09 -1.8248295e-08 -1.5118853e-09 -3.2308917 0 Loop time of 4.02168 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 = -3.23089133512 -3.23089172268 -3.23089172268 Force two-norm initial, final = 0.00152175 2.8068e-09 Force max component initial, final = 0.00132614 7.45934e-10 Final line search alpha, max atom move = 0.5 3.72967e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6144 | 3.6144 | 3.6144 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066936 | 0.066936 | 0.066936 | 0.0 | 1.66 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.02 Other | | 0.3393 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25038 ave 25038 max 25038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25038 Ave neighs/atom = 215.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61530 -3.2307949 -3.2307949 0.31378728 -0.23875764 0.33533651 0.84478297 -3.2307949 0 61600 -3.2307953 -3.2307953 0.0033310559 0.0028385288 0.0008965672 0.0062580717 -3.2307953 0 61700 -3.2307953 -3.2307953 -1.731588e-08 -2.9687581e-07 -4.8450413e-07 7.294323e-07 -3.2307953 0 61787 -3.2307953 -3.2307953 -2.5167747e-07 -1.3830434e-07 -2.0445971e-07 -4.1226837e-07 -3.2307953 0 Loop time of 2.92956 on 1 procs for 257 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 = -3.2307949335 -3.23079525962 -3.23079525962 Force two-norm initial, final = 0.00139418 1.03202e-09 Force max component initial, final = 0.00121658 5.9371e-10 Final line search alpha, max atom move = 1 5.9371e-10 Iterations, force evaluations = 257 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.676 | 2.676 | 2.676 | 0.0 | 91.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062866 | 0.062866 | 0.062866 | 0.0 | 2.15 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.02 Other | | 0.19 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61787 -3.2307074 -3.2307074 0.28510113 -0.2151041 0.30296406 0.76744343 -3.2307074 0 61800 -3.2307077 -3.2307077 -0.028295007 -0.27191212 -0.076805782 0.26383289 -3.2307077 0 61891 -3.2307077 -3.2307077 1.5264832e-07 8.7119187e-05 5.8340845e-06 -9.2495326e-05 -3.2307077 0 Loop time of 1.16806 on 1 procs for 104 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23070742632 -3.23070769545 -3.23070769545 Force two-norm initial, final = 0.00126505 3.69267e-07 Force max component initial, final = 0.00110522 1.33205e-07 Final line search alpha, max atom move = 1 1.33205e-07 Iterations, force evaluations = 104 207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0447 | 1.0447 | 1.0447 | 0.0 | 89.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022034 | 0.022034 | 0.022034 | 0.0 | 1.89 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Other | | 0.1011 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61891 -3.2306289 -3.2306289 0.25890399 -0.18373764 0.27067234 0.68977728 -3.2306289 0 61900 -3.2306291 -3.2306291 0.11594327 0.22019596 0.031349041 0.096284801 -3.2306291 0 62000 -3.2306292 -3.2306292 0.0032470731 -0.0034516038 0.026472661 -0.013279838 -3.2306292 0 62100 -3.2306292 -3.2306292 -1.1584254e-05 -3.4842501e-05 1.3832927e-05 -1.374319e-05 -3.2306292 0 62114 -3.2306292 -3.2306292 4.9186803e-06 1.7243448e-05 -1.0596167e-05 8.1087604e-06 -3.2306292 0 Loop time of 2.55964 on 1 procs for 223 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 = -3.23062894106 -3.23062915775 -3.23062915775 Force two-norm initial, final = 0.00113289 4.04094e-08 Force max component initial, final = 0.000993388 2.48337e-08 Final line search alpha, max atom move = 1 2.48337e-08 Iterations, force evaluations = 223 445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2842 | 2.2842 | 2.2842 | 0.0 | 89.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060636 | 0.060636 | 0.060636 | 0.0 | 2.37 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.02 Other | | 0.2142 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62114 -3.2305595 -3.2305595 0.2264436 -0.16870919 0.23843808 0.60960191 -3.2305595 0 62200 -3.2305597 -3.2305597 0.00174532 -0.0031136006 0.013998703 -0.0056491426 -3.2305597 0 62300 -3.2305597 -3.2305597 -0.00024681156 -0.00030955245 -0.00061183138 0.00018094914 -3.2305597 0 62400 -3.2305597 -3.2305597 5.4783379e-05 9.2566949e-05 4.1643179e-05 3.0140009e-05 -3.2305597 0 62500 -3.2305597 -3.2305597 -4.7292487e-07 3.6858918e-06 1.4497258e-05 -1.9601924e-05 -3.2305597 0 62574 -3.2305597 -3.2305597 -1.1991196e-07 -2.5716532e-07 1.7091231e-07 -2.7348288e-07 -3.2305597 0 Loop time of 5.31012 on 1 procs for 460 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23055954056 -3.23055971039 -3.23055971039 Force two-norm initial, final = 0.001003 7.90018e-10 Force max component initial, final = 0.000877936 3.93863e-10 Final line search alpha, max atom move = 1 3.93863e-10 Iterations, force evaluations = 460 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8199 | 4.8199 | 4.8199 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20235 | 0.20235 | 0.20235 | 0.0 | 3.81 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.02 Other | | 0.2864 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62574 -3.2304993 -3.2304993 0.19666696 -0.14570233 0.20630402 0.52939918 -3.2304993 0 62600 -3.2304994 -3.2304994 -0.0069551512 0.06522713 -0.081591425 -0.0045011578 -3.2304994 0 62700 -3.2304994 -3.2304994 0.00095002819 0.0042379071 -0.0073995747 0.0060117522 -3.2304994 0 62800 -3.2304994 -3.2304994 -2.2615559e-06 -2.7100345e-05 7.2450622e-06 1.3070615e-05 -3.2304994 0 62900 -3.2304994 -3.2304994 3.2425268e-07 -1.3576566e-06 2.1064693e-06 2.2394537e-07 -3.2304994 0 62930 -3.2304994 -3.2304994 3.9589215e-08 3.5348839e-08 4.4267803e-08 3.9151003e-08 -3.2304994 0 Loop time of 4.04397 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 = -3.23049929943 -3.23049942752 -3.23049942752 Force two-norm initial, final = 0.00087037 1.89835e-09 Force max component initial, final = 0.000762439 3.42689e-10 Final line search alpha, max atom move = 0.5 1.71345e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6647 | 3.6647 | 3.6647 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067833 | 0.067833 | 0.067833 | 0.0 | 1.68 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.02 Other | | 0.3104 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25022 ave 25022 max 25022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25022 Ave neighs/atom = 215.707 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62930 -3.2304483 -3.2304483 0.16663421 -0.12284732 0.17422879 0.44852115 -3.2304483 0 63000 -3.2304484 -3.2304484 0.017193518 0.019628322 0.021394201 0.010558029 -3.2304484 0 63100 -3.2304484 -3.2304484 -7.6429218e-05 -0.00014623666 -7.0467365e-05 -1.2583626e-05 -3.2304484 0 63136 -3.2304484 -3.2304484 -1.4273899e-05 -1.6438537e-05 -3.0407059e-05 4.0238994e-06 -3.2304484 0 Loop time of 2.33903 on 1 procs for 206 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 = -3.23044828086 -3.23044837281 -3.23044837281 Force two-norm initial, final = 0.000736916 5.17329e-08 Force max component initial, final = 0.000645966 4.3793e-08 Final line search alpha, max atom move = 1 4.3793e-08 Iterations, force evaluations = 206 411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1309 | 2.1309 | 2.1309 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044769 | 0.044769 | 0.044769 | 0.0 | 1.91 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.00 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.02 Other | | 0.1627 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63136 -3.2304065 -3.2304065 0.13637253 -0.10015607 0.14218767 0.36708599 -3.2304065 0 63200 -3.2304066 -3.2304066 -0.031886089 -0.050608187 -0.018511656 -0.026538425 -3.2304066 0 63300 -3.2304066 -3.2304066 1.3674168e-05 -4.4494384e-06 -1.1935858e-05 5.7407799e-05 -3.2304066 0 63400 -3.2304066 -3.2304066 3.2244903e-07 1.0188115e-06 2.5708827e-06 -2.6223471e-06 -3.2304066 0 63412 -3.2304066 -3.2304066 -9.8400116e-07 -9.0076069e-07 -1.7557435e-06 -2.9549927e-07 -3.2304066 0 Loop time of 3.112 on 1 procs for 276 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 = -3.23040653713 -3.23040659875 -3.23040659875 Force two-norm initial, final = 0.000602782 3.62881e-09 Force max component initial, final = 0.000528687 2.52868e-09 Final line search alpha, max atom move = 1 2.52868e-09 Iterations, force evaluations = 276 551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9076 | 2.9076 | 2.9076 | 0.0 | 93.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046971 | 0.046971 | 0.046971 | 0.0 | 1.51 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.02 Other | | 0.1566 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25006 ave 25006 max 25006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25006 Ave neighs/atom = 215.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63412 -3.2303741 -3.2303741 0.10596891 -0.077556619 0.11026368 0.28519966 -3.2303741 0 63500 -3.2303741 -3.2303741 -1.6474839e-05 -5.4307122e-05 -2.6510513e-05 3.1393119e-05 -3.2303741 0 63600 -3.2303741 -3.2303741 -2.5759964e-05 -1.7291929e-05 -2.8030085e-05 -3.1957879e-05 -3.2303741 0 63700 -3.2303741 -3.2303741 1.0469433e-06 -1.0615235e-07 3.4546679e-06 -2.076857e-07 -3.2303741 0 63768 -3.2303741 -3.2303741 -1.8791663e-09 -1.836251e-08 -7.048225e-09 1.9773236e-08 -3.2303741 0 Loop time of 4.04316 on 1 procs for 356 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 = -3.2303741101 -3.2303741473 -3.2303741473 Force two-norm initial, final = 0.00046813 5.88867e-10 Force max component initial, final = 0.000410755 1.43436e-10 Final line search alpha, max atom move = 0.5 7.17179e-11 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7907 | 3.7907 | 3.7907 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050841 | 0.050841 | 0.050841 | 0.0 | 1.26 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.02 Other | | 0.2007 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63768 -3.230351 -3.230351 0.075426956 -0.055072234 0.078363818 0.20298928 -3.230351 0 63800 -3.230351 -3.230351 0.028393719 0.020659467 0.053535132 0.010986557 -3.230351 0 63897 -3.2303511 -3.2303511 -7.4637224e-05 -0.00011327518 -0.00014240695 3.1770466e-05 -3.2303511 0 Loop time of 1.45833 on 1 procs for 129 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23035103165 -3.2303510505 -3.2303510505 Force two-norm initial, final = 0.00033309 2.66626e-07 Force max component initial, final = 0.000292354 2.05102e-07 Final line search alpha, max atom move = 1 2.05102e-07 Iterations, force evaluations = 129 257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.366 | 1.366 | 1.366 | 0.0 | 93.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065458 | 0.0065458 | 0.0065458 | 0.0 | 0.45 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.02 Other | | 0.0854 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24990 ave 24990 max 24990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24990 Ave neighs/atom = 215.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63897 -3.2303373 -3.2303373 0.044725549 -0.032778578 0.046362998 0.12059223 -3.2303373 0 63900 -3.2303373 -3.2303373 -0.0031033188 0.055426864 -0.12736421 0.062627394 -3.2303373 0 64000 -3.2303373 -3.2303373 0.0010286892 -0.0024587037 0.0010744206 0.0044703507 -3.2303373 0 64100 -3.2303373 -3.2303373 -5.2135272e-05 -2.5501548e-05 -5.5457526e-05 -7.5446741e-05 -3.2303373 0 64187 -3.2303373 -3.2303373 -1.2059892e-06 -1.4984202e-06 -2.9465984e-06 8.2705094e-07 -3.2303373 0 Loop time of 3.27932 on 1 procs for 290 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23033732417 -3.23033733083 -3.23033733083 Force two-norm initial, final = 0.000197811 5.90703e-09 Force max component initial, final = 0.000173683 4.24385e-09 Final line search alpha, max atom move = 1 4.24385e-09 Iterations, force evaluations = 290 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.986 | 2.986 | 2.986 | 0.0 | 91.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080038 | 0.080038 | 0.080038 | 0.0 | 2.44 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.0019133 | 0.0019133 | 0.0019133 | 0.0 | 0.06 Other | | 0.2112 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64187 -3.230333 -3.230333 0.014129731 -0.010312513 0.014679019 0.038022687 -3.230333 0 64200 -3.230333 -3.230333 -0.0015439711 9.2861486e-05 -0.00022543518 -0.0044993396 -3.230333 0 64300 -3.230333 -3.230333 -5.372224e-05 -3.845738e-05 -3.3680987e-05 -8.9028354e-05 -3.230333 0 64400 -3.230333 -3.230333 -5.852541e-06 -1.0720788e-05 8.0261786e-06 -1.4863013e-05 -3.230333 0 64500 -3.230333 -3.230333 -1.4598697e-06 -3.284888e-06 -1.9004753e-06 8.0575432e-07 -3.230333 0 64567 -3.230333 -3.230333 -1.004164e-07 -1.3118168e-07 -1.398403e-07 -3.0227216e-08 -3.230333 0 Loop time of 4.30256 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 = energy tolerance Energy initial, next-to-last, final = -3.23033300085 -3.23033300151 -3.23033300151 Force two-norm initial, final = 6.24029e-05 3.2858e-10 Force max component initial, final = 5.47623e-05 2.01406e-10 Final line search alpha, max atom move = 1 2.01406e-10 Iterations, force evaluations = 380 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9713 | 3.9713 | 3.9713 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072831 | 0.072831 | 0.072831 | 0.0 | 1.69 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.02 Other | | 0.2573 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64567 -3.2303381 -3.2303381 -0.016540151 0.012014682 -0.017115224 -0.04451991 -3.2303381 0 64600 -3.2303381 -3.2303381 -0.0053808756 -0.0054743466 -0.0051274269 -0.0055408534 -3.2303381 0 64700 -3.2303381 -3.2303381 -0.00095584607 -0.0021121156 -0.0021334835 0.001378061 -3.2303381 0 64800 -3.2303381 -3.2303381 2.9071327e-05 -1.2759018e-05 7.7162292e-07 9.9201377e-05 -3.2303381 0 64900 -3.2303381 -3.2303381 1.2250049e-05 1.2848249e-05 1.2189499e-05 1.17124e-05 -3.2303381 0 65000 -3.2303381 -3.2303381 -1.2811802e-06 1.1873282e-06 -2.7113383e-06 -2.3195305e-06 -3.2303381 0 65090 -3.2303381 -3.2303381 -2.3024623e-08 3.7029715e-09 -5.5817399e-08 -1.6959441e-08 -3.2303381 0 Loop time of 5.90717 on 1 procs for 523 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23033806583 -3.23033806674 -3.23033806674 Force two-norm initial, final = 7.29891e-05 1.17397e-10 Force max component initial, final = 6.412e-05 8.03912e-11 Final line search alpha, max atom move = 1 8.03912e-11 Iterations, force evaluations = 523 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2027 | 5.2027 | 5.2027 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12589 | 0.12589 | 0.12589 | 0.0 | 2.13 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.02 Other | | 0.5771 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65090 -3.2303525 -3.2303525 -0.047172264 0.034336378 -0.048894477 -0.12695869 -3.2303525 0 65100 -3.2303525 -3.2303525 0.0010838473 -0.0022341294 -0.0063932201 0.011878892 -3.2303525 0 65200 -3.2303525 -3.2303525 7.0893016e-05 -4.1591642e-05 5.340586e-05 0.00020086483 -3.2303525 0 65292 -3.2303525 -3.2303525 1.5541895e-06 1.5064547e-06 2.4734698e-06 6.8264394e-07 -3.2303525 0 Loop time of 2.2909 on 1 procs for 202 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 = -3.2303525143 -3.23035252167 -3.23035252167 Force two-norm initial, final = 0.00020822 4.90954e-09 Force max component initial, final = 0.000182853 3.56242e-09 Final line search alpha, max atom move = 1 3.56242e-09 Iterations, force evaluations = 202 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0702 | 2.0702 | 2.0702 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042676 | 0.042676 | 0.042676 | 0.0 | 1.86 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.02 Other | | 0.1775 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65292 -3.2303763 -3.2303763 -0.077723474 0.056679374 -0.08066223 -0.20918757 -3.2303763 0 65300 -3.2303763 -3.2303763 -0.014057391 -0.023646891 -0.0018707029 -0.016654579 -3.2303763 0 65400 -3.2303764 -3.2303764 -0.0055433872 -0.0055025227 -0.0048281571 -0.0062994818 -3.2303764 0 65500 -3.2303764 -3.2303764 -0.00055240216 -0.00015479856 -0.00036197531 -0.0011404326 -3.2303764 0 65557 -3.2303764 -3.2303764 3.5889814e-05 7.1739924e-05 8.9545441e-05 -5.3615921e-05 -3.2303764 0 Loop time of 2.97608 on 1 procs for 265 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23037633238 -3.23037635241 -3.23037635241 Force two-norm initial, final = 0.000343169 1.92828e-07 Force max component initial, final = 0.000301282 1.28967e-07 Final line search alpha, max atom move = 1 1.28967e-07 Iterations, force evaluations = 265 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7861 | 2.7861 | 2.7861 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084951 | 0.084951 | 0.084951 | 0.0 | 2.85 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.02 Other | | 0.1043 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65557 -3.2304095 -3.2304095 -0.10812149 0.079135137 -0.11234482 -0.2911548 -3.2304095 0 65600 -3.2304095 -3.2304095 0.027939165 0.035935514 0.042024703 0.005857279 -3.2304095 0 65700 -3.2304095 -3.2304095 8.7134254e-05 9.262805e-05 -0.00025994314 0.00042871785 -3.2304095 0 65800 -3.2304095 -3.2304095 -1.392864e-05 -1.9512548e-05 -1.0649902e-05 -1.1623469e-05 -3.2304095 0 65900 -3.2304095 -3.2304095 -8.3238945e-09 1.126415e-07 5.1417682e-08 -1.8903087e-07 -3.2304095 0 65912 -3.2304095 -3.2304095 -1.0279185e-10 3.3779062e-09 -4.5919332e-09 9.0565142e-10 -3.2304095 0 Loop time of 3.98328 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 = -3.23040949695 -3.23040953577 -3.23040953577 Force two-norm initial, final = 0.000477758 5.69931e-11 Force max component initial, final = 0.000419334 1.09403e-11 Final line search alpha, max atom move = 0.5 5.47015e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6942 | 3.6942 | 3.6942 | 0.0 | 92.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083198 | 0.083198 | 0.083198 | 0.0 | 2.09 Output | 0.017328 | 0.017328 | 0.017328 | 0.0 | 0.44 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.02 Other | | 0.1877 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65912 -3.230452 -3.230452 -0.13842761 0.10151698 -0.14421155 -0.37258826 -3.230452 0 66000 -3.230452 -3.230452 -0.00123374 -0.0028917532 -0.00055515203 -0.00025431479 -3.230452 0 66100 -3.230452 -3.230452 -3.159793e-07 -1.8455848e-06 3.0536927e-08 8.6711001e-07 -3.230452 0 66200 -3.230452 -3.230452 1.5467778e-07 -2.3264826e-08 4.3276541e-08 4.4402161e-07 -3.230452 0 66267 -3.230452 -3.230452 -1.7281385e-10 -3.7338311e-10 -9.539761e-11 -4.9660842e-11 -3.230452 0 Loop time of 4.06007 on 1 procs for 355 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 = -3.23045197542 -3.23045203904 -3.23045203904 Force two-norm initial, final = 0.000611695 6.05928e-12 Force max component initial, final = 0.000536615 1.45192e-12 Final line search alpha, max atom move = 0.5 7.25962e-13 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5754 | 3.5754 | 3.5754 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10054 | 0.10054 | 0.10054 | 0.0 | 2.48 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.017135 | 0.017135 | 0.017135 | 0.0 | 0.42 Other | | 0.3668 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66267 -3.2305037 -3.2305037 -0.16849288 0.12406231 -0.17600375 -0.45353719 -3.2305037 0 66300 -3.2305038 -3.2305038 -0.0046048989 -0.012675007 0.0021962802 -0.0033359701 -3.2305038 0 66400 -3.2305038 -3.2305038 -6.0675854e-05 -0.00012681044 -8.4895209e-05 2.9678087e-05 -3.2305038 0 66500 -3.2305038 -3.2305038 -1.8614293e-06 -1.7069662e-06 -2.0212136e-06 -1.8561081e-06 -3.2305038 0 66600 -3.2305038 -3.2305038 -3.4668048e-07 1.6605452e-07 -4.522788e-07 -7.5381715e-07 -3.2305038 0 66621 -3.2305038 -3.2305038 1.3232366e-08 -3.6832703e-07 -9.4974782e-08 5.0299891e-07 -3.2305038 0 Loop time of 4.0233 on 1 procs for 354 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 = -3.23050372515 -3.23050381949 -3.23050381949 Force two-norm initial, final = 0.000744993 9.6898e-10 Force max component initial, final = 0.000653195 7.24432e-10 Final line search alpha, max atom move = 0.5 3.62216e-10 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6238 | 3.6238 | 3.6238 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10012 | 0.10012 | 0.10012 | 0.0 | 2.49 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.02 Other | | 0.2984 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66621 -3.2305647 -3.2305647 -0.19830902 0.14672248 -0.20781792 -0.53383162 -3.2305647 0 66700 -3.2305648 -3.2305648 0.035215784 0.026798175 0.045072222 0.033776955 -3.2305648 0 66800 -3.2305648 -3.2305648 2.110128e-06 3.4990159e-06 -1.0763384e-06 3.9077067e-06 -3.2305648 0 66900 -3.2305648 -3.2305648 3.2029779e-08 -3.8055581e-07 -4.32854e-08 5.1993055e-07 -3.2305648 0 66973 -3.2305648 -3.2305648 4.5614629e-09 -1.7115249e-08 1.7105131e-08 1.3694507e-08 -3.2305648 0 Loop time of 3.97875 on 1 procs for 352 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 = -3.23056469304 -3.23056482382 -3.23056482382 Force two-norm initial, final = 0.000877457 4.90717e-11 Force max component initial, final = 0.00076883 2.46492e-11 Final line search alpha, max atom move = 1 2.46492e-11 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5616 | 3.5616 | 3.5616 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050566 | 0.050566 | 0.050566 | 0.0 | 1.27 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.00 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.02 Other | | 0.3656 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66973 -3.2306348 -3.2306348 -0.22783018 0.16952162 -0.23965968 -0.61335249 -3.2306348 0 67000 -3.230635 -3.230635 0.064866522 -0.023678156 0.067065872 0.15121185 -3.230635 0 67100 -3.230635 -3.230635 -0.00013575769 7.0983736e-05 -0.00012145194 -0.00035680487 -3.230635 0 67200 -3.230635 -3.230635 -1.3634032e-07 -1.8079485e-06 -1.9296163e-07 1.5918892e-06 -3.230635 0 67204 -3.230635 -3.230635 9.3892947e-06 -2.0661233e-06 4.6243193e-06 2.5609688e-05 -3.230635 0 Loop time of 2.60718 on 1 procs for 231 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 = -3.23063481479 -3.23063498755 -3.23063498755 Force two-norm initial, final = 0.00100894 3.76635e-08 Force max component initial, final = 0.000883347 3.6883e-08 Final line search alpha, max atom move = 1 3.6883e-08 Iterations, force evaluations = 231 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3473 | 2.3473 | 2.3473 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044456 | 0.044456 | 0.044456 | 0.0 | 1.71 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.02 Other | | 0.2147 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67204 -3.230714 -3.230714 -0.26000957 0.18434718 -0.27152958 -0.6928463 -3.230714 0 67300 -3.2307142 -3.2307142 -0.0010071865 -0.0026248507 -0.002989183 0.0025924743 -3.2307142 0 67400 -3.2307142 -3.2307142 -0.00033256681 -0.0012550921 -4.7549527e-06 0.0002621466 -3.2307142 0 67500 -3.2307142 -3.2307142 -2.0142009e-05 1.510703e-05 6.6984966e-06 -8.2231554e-05 -3.2307142 0 67600 -3.2307142 -3.2307142 -1.5822812e-07 -2.7764462e-06 1.7495843e-06 5.5217761e-07 -3.2307142 0 67612 -3.2307142 -3.2307142 9.5672952e-07 9.3260278e-07 1.100861e-06 8.3672476e-07 -3.2307142 0 Loop time of 4.60015 on 1 procs for 408 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23071401705 -3.23071423761 -3.23071423761 Force two-norm initial, final = 0.00113767 2.57805e-09 Force max component initial, final = 0.000997821 1.58542e-09 Final line search alpha, max atom move = 1 1.58542e-09 Iterations, force evaluations = 408 809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0979 | 4.0979 | 4.0979 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17256 | 0.17256 | 0.17256 | 0.0 | 3.75 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.02 Other | | 0.3284 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67612 -3.2308022 -3.2308022 -0.28589536 0.21535671 -0.30344627 -0.76959652 -3.2308022 0 67700 -3.2308025 -3.2308025 -0.00025645499 -0.00063048358 -0.00010272453 -3.6156855e-05 -3.2308025 0 67800 -3.2308025 -3.2308025 -4.780549e-05 -9.5994798e-05 -6.4439806e-05 1.7018133e-05 -3.2308025 0 67900 -3.2308025 -3.2308025 -2.5688798e-07 -2.2989906e-07 -5.92304e-07 5.1539121e-08 -3.2308025 0 67972 -3.2308025 -3.2308025 6.8096915e-10 1.5285996e-08 4.836465e-09 -1.8079554e-08 -3.2308025 0 Loop time of 4.08361 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 = -3.23080223279 -3.23080250516 -3.23080250516 Force two-norm initial, final = 0.00126826 8.92587e-11 Force max component initial, final = 0.00110834 2.60375e-11 Final line search alpha, max atom move = 0.5 1.30187e-11 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.705 | 3.705 | 3.705 | 0.0 | 90.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071349 | 0.071349 | 0.071349 | 0.0 | 1.75 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.02 Other | | 0.3062 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67972 -3.2308993 -3.2308993 -0.3142388 0.23869339 -0.33539669 -0.84601308 -3.2308993 0 68000 -3.2308996 -3.2308996 0.00096324169 -0.0096789799 -6.3289569e-05 0.012631995 -3.2308996 0 68100 -3.2308997 -3.2308997 0.00020486376 -4.8658646e-05 0.00030961567 0.00035363425 -3.2308997 0 68200 -3.2308997 -3.2308997 5.0416117e-07 3.3386432e-07 2.6274569e-06 -1.4488377e-06 -3.2308997 0 68300 -3.2308997 -3.2308997 4.5890644e-07 1.1816431e-06 5.3553178e-07 -3.4045552e-07 -3.2308997 0 68327 -3.2308997 -3.2308997 4.6950116e-10 2.8780446e-09 -4.1341654e-09 2.6646243e-09 -3.2308997 0 Loop time of 4.02364 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 = -3.23089933408 -3.2308996635 -3.2308996635 Force two-norm initial, final = 0.00139581 1.53147e-10 Force max component initial, final = 0.00121837 3.00039e-11 Final line search alpha, max atom move = 0.5 1.5002e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6399 | 3.6399 | 3.6399 | 0.0 | 90.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10059 | 0.10059 | 0.10059 | 0.0 | 2.50 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.02 Other | | 0.2821 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68327 -3.2310052 -3.2310052 -0.34207913 0.26225508 -0.36738465 -0.9211078 -3.2310052 0 68400 -3.2310056 -3.2310056 0.012745164 0.003371265 -0.0015954903 0.036459717 -3.2310056 0 68500 -3.2310056 -3.2310056 -0.0079469519 -0.0078943278 -0.0089270693 -0.0070194586 -3.2310056 0 68600 -3.2310056 -3.2310056 0.0043089238 0.010351612 0.0097190805 -0.0071439214 -3.2310056 0 68700 -3.2310056 -3.2310056 0.0031095497 -0.00034236273 0.00069053276 0.0089804791 -3.2310056 0 68768 -3.2310056 -3.2310056 2.3268888e-05 8.6058036e-07 8.347673e-05 -1.4530647e-05 -3.2310056 0 Loop time of 4.98732 on 1 procs for 441 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 = -3.23100520297 -3.23100559378 -3.23100559378 Force two-norm initial, final = 0.00152168 1.28913e-07 Force max component initial, final = 0.0013265 1.20214e-07 Final line search alpha, max atom move = 1 1.20214e-07 Iterations, force evaluations = 441 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4327 | 4.4327 | 4.4327 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12476 | 0.12476 | 0.12476 | 0.0 | 2.50 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.02 Other | | 0.4286 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68768 -3.2311197 -3.2311197 -0.36933468 0.28606126 -0.39932626 -0.99473905 -3.2311197 0 68800 -3.2311201 -3.2311201 -0.0017366741 0.099668099 -0.020758238 -0.084119884 -3.2311201 0 68900 -3.2311202 -3.2311202 0.0003958686 0.0028861609 0.005657004 -0.0073555591 -3.2311202 0 69000 -3.2311202 -3.2311202 1.6372531e-05 -7.4973137e-05 0.00016190144 -3.7810711e-05 -3.2311202 0 69100 -3.2311202 -3.2311202 3.9272714e-07 -4.9340715e-07 2.420563e-06 -7.4897439e-07 -3.2311202 0 69121 -3.2311202 -3.2311202 1.0687808e-06 1.3861168e-06 1.4590476e-06 3.611779e-07 -3.2311202 0 Loop time of 4.00689 on 1 procs for 353 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 = -3.23111970446 -3.23112016058 -3.23112016058 Force two-norm initial, final = 0.00164566 3.41476e-09 Force max component initial, final = 0.00143251 2.10111e-09 Final line search alpha, max atom move = 0.5 1.05056e-09 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6724 | 3.6724 | 3.6724 | 0.0 | 91.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067041 | 0.067041 | 0.067041 | 0.0 | 1.67 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.02 Other | | 0.2664 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69121 -3.2312427 -3.2312427 -0.39601063 0.31012864 -0.43146619 -1.0666944 -3.2312427 0 69200 -3.2312432 -3.2312432 -0.0010133153 -0.010391707 -0.010641733 0.017993494 -3.2312432 0 69300 -3.2312432 -3.2312432 -2.0245408e-05 -4.5438744e-05 -3.5767731e-05 2.0470251e-05 -3.2312432 0 69400 -3.2312432 -3.2312432 -1.7368596e-06 -1.8538974e-06 -1.9998603e-06 -1.3568211e-06 -3.2312432 0 69476 -3.2312432 -3.2312432 -2.0103169e-09 -9.2627674e-09 5.4634153e-09 -2.2315985e-09 -3.2312432 0 Loop time of 4.00297 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 = -3.23124268529 -3.23124321032 -3.23124321032 Force two-norm initial, final = 0.00176759 6.55067e-10 Force max component initial, final = 0.0015361 1.76406e-10 Final line search alpha, max atom move = 0.5 8.82032e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6481 | 3.6481 | 3.6481 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13326 | 0.13326 | 0.13326 | 0.0 | 3.33 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.02 Other | | 0.2206 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69476 -3.231374 -3.231374 -0.41898601 0.34000101 -0.46355255 -1.1334065 -3.231374 0 69500 -3.2313745 -3.2313745 -0.020922284 -0.048264907 -0.02238705 0.0078851054 -3.2313745 0 69600 -3.2313746 -3.2313746 -0.0023699187 -0.0007448468 -0.0039446441 -0.0024202651 -3.2313746 0 69700 -3.2313746 -3.2313746 -1.0528413e-05 -3.5877179e-05 -1.8395446e-05 2.2687387e-05 -3.2313746 0 69800 -3.2313746 -3.2313746 5.5964264e-06 4.3072944e-06 8.4275762e-06 4.0544086e-06 -3.2313746 0 69832 -3.2313746 -3.2313746 -5.1716556e-09 6.0450276e-08 -4.5089354e-10 -7.551435e-08 -3.2313746 0 Loop time of 4.02685 on 1 procs for 356 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 = -3.23137397603 -3.23137457119 -3.23137457119 Force two-norm initial, final = 0.00188487 2.0359e-09 Force max component initial, final = 0.00163213 4.50665e-10 Final line search alpha, max atom move = 0.5 2.25332e-10 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.748 | 3.748 | 3.748 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11715 | 0.11715 | 0.11715 | 0.0 | 2.91 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.02 Other | | 0.1607 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69832 -3.2315134 -3.2315134 -0.44724724 0.35896789 -0.49564765 -1.205062 -3.2315134 0 69900 -3.2315141 -3.2315141 0.023336674 0.057671473 0.008701747 0.0036368029 -3.2315141 0 70000 -3.2315141 -3.2315141 1.7499978e-05 2.037795e-05 3.8725954e-05 -6.6039703e-06 -3.2315141 0 70100 -3.2315141 -3.2315141 6.5509526e-07 4.8191988e-07 3.2235035e-06 -1.7401376e-06 -3.2315141 0 70187 -3.2315141 -3.2315141 -3.7761333e-10 -5.2833913e-09 -5.0795654e-09 9.2301168e-09 -3.2315141 0 Loop time of 4.0256 on 1 procs for 355 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.2315133937 -3.23151406505 -3.23151406505 Force two-norm initial, final = 0.00200429 2.92955e-11 Force max component initial, final = 0.00173528 1.32913e-11 Final line search alpha, max atom move = 0.5 6.64566e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6803 | 3.6803 | 3.6803 | 0.0 | 91.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050861 | 0.050861 | 0.050861 | 0.0 | 1.26 Output | 0.020442 | 0.020442 | 0.020442 | 0.0 | 0.51 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.02 Other | | 0.2731 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70187 -3.2316607 -3.2316607 -0.47160263 0.38391797 -0.52775567 -1.2709702 -3.2316607 0 70200 -3.2316614 -3.2316614 0.059086593 0.024603567 0.094307043 0.058349169 -3.2316614 0 70300 -3.2316615 -3.2316615 0.00041584371 -0.0015890518 0.0027921277 4.4455279e-05 -3.2316615 0 70400 -3.2316615 -3.2316615 9.229228e-06 -5.9926816e-06 3.4985061e-05 -1.3046955e-06 -3.2316615 0 70500 -3.2316615 -3.2316615 -2.9190942e-07 -1.5331726e-06 4.6577549e-07 1.9166881e-07 -3.2316615 0 70542 -3.2316615 -3.2316615 -1.9019004e-10 -5.513565e-11 6.0506371e-11 -5.7594085e-10 -3.2316615 0 Loop time of 4.02148 on 1 procs for 355 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23166070716 -3.23166145474 -3.23166145474 Force two-norm initial, final = 0.00211852 7.76882e-11 Force max component initial, final = 0.00183014 1.67312e-11 Final line search alpha, max atom move = 0.5 8.36559e-12 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6558 | 3.6558 | 3.6558 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11584 | 0.11584 | 0.11584 | 0.0 | 2.88 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.02 Other | | 0.2487 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70542 -3.2318157 -3.2318157 -0.49503607 0.40918745 -0.55985377 -1.3344419 -3.2318157 0 70600 -3.2318165 -3.2318165 0.082385236 0.16189629 -0.010839665 0.096099078 -3.2318165 0 70700 -3.2318165 -3.2318165 -1.4685709e-05 -0.00010403088 7.7011538e-05 -1.7037787e-05 -3.2318165 0 70800 -3.2318165 -3.2318165 -3.9030805e-06 -1.162856e-06 -8.5103769e-06 -2.0360087e-06 -3.2318165 0 70881 -3.2318165 -3.2318165 3.1889699e-08 9.274805e-07 -1.3140807e-06 4.8226932e-07 -3.2318165 0 Loop time of 3.83768 on 1 procs for 339 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 = -3.23181567138 -3.23181649641 -3.23181649641 Force two-norm initial, final = 0.00222964 2.43864e-09 Force max component initial, final = 0.00192148 1.89213e-09 Final line search alpha, max atom move = 1 1.89213e-09 Iterations, force evaluations = 339 677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5362 | 3.5362 | 3.5362 | 0.0 | 92.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098815 | 0.098815 | 0.098815 | 0.0 | 2.57 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.00 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.02 Other | | 0.2018 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70881 -3.231978 -3.231978 -0.51746047 0.43478656 -0.59192405 -1.3952439 -3.231978 0 70900 -3.2319789 -3.2319789 0.021466441 0.01860228 0.022627139 0.023169905 -3.2319789 0 71000 -3.2319789 -3.2319789 0.00043310806 0.00058717413 -0.00079649963 0.0015086497 -3.2319789 0 71100 -3.2319789 -3.2319789 -8.4775173e-06 -6.4993079e-05 -2.9101485e-06 4.2470676e-05 -3.2319789 0 71200 -3.2319789 -3.2319789 -6.8666503e-07 -2.7544815e-06 5.7679417e-07 1.1769227e-07 -3.2319789 0 71246 -3.2319789 -3.2319789 -1.1459955e-08 -1.7024283e-08 1.0961574e-08 -2.8317157e-08 -3.2319789 0 Loop time of 4.10204 on 1 procs for 365 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 = -3.23197801543 -3.23197891842 -3.23197891842 Force two-norm initial, final = 0.00233738 4.97915e-10 Force max component initial, final = 0.00200898 9.02976e-11 Final line search alpha, max atom move = 0.5 4.51488e-11 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7437 | 3.7437 | 3.7437 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10114 | 0.10114 | 0.10114 | 0.0 | 2.47 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.02 Other | | 0.2562 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71246 -3.2321474 -3.2321474 -0.53878322 0.46071925 -0.62393923 -1.4531297 -3.2321474 0 71300 -3.2321484 -3.2321484 -0.00050034461 0.031867102 -0.015591267 -0.017776868 -3.2321484 0 71400 -3.2321484 -3.2321484 -0.00030612132 -0.0024677193 2.0409368e-05 0.0015289459 -3.2321484 0 71500 -3.2321484 -3.2321484 -6.6092958e-07 -2.5063438e-06 -6.3541538e-07 1.1589705e-06 -3.2321484 0 71594 -3.2321484 -3.2321484 -6.262336e-07 -6.7549357e-07 -6.4456815e-07 -5.5863907e-07 -3.2321484 0 Loop time of 3.95796 on 1 procs for 348 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 = -3.23214743834 -3.23214841902 -3.23214841902 Force two-norm initial, final = 0.00244141 1.82993e-09 Force max component initial, final = 0.00209227 9.7256e-10 Final line search alpha, max atom move = 1 9.7256e-10 Iterations, force evaluations = 348 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.521 | 3.521 | 3.521 | 0.0 | 88.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14969 | 0.14969 | 0.14969 | 0.0 | 3.78 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.02 Other | | 0.2862 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25035 ave 25035 max 25035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25035 Ave neighs/atom = 215.819 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71594 -3.2323236 -3.2323236 -0.55890611 0.48699154 -0.65587618 -1.5078337 -3.2323236 0 71600 -3.2323243 -3.2323243 -0.018101455 -0.048009684 -0.042760279 0.036465596 -3.2323243 0 71700 -3.2323247 -3.2323247 3.9592139e-05 3.0910338e-05 -4.1160034e-06 9.1982083e-05 -3.2323247 0 71741 -3.2323247 -3.2323247 2.4437727e-06 2.3737212e-06 3.058549e-06 1.8990478e-06 -3.2323247 0 Loop time of 1.65811 on 1 procs for 147 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 = -3.23232360657 -3.23232466387 -3.23232466387 Force two-norm initial, final = 0.0025414 6.68278e-09 Force max component initial, final = 0.00217097 4.40359e-09 Final line search alpha, max atom move = 0.5 2.20179e-09 Iterations, force evaluations = 147 293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.457 | 1.457 | 1.457 | 0.0 | 87.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040134 | 0.040134 | 0.040134 | 0.0 | 2.42 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.02 Other | | 0.1605 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71741 -3.2325062 -3.2325062 -0.57771998 0.51360734 -0.68769595 -1.5590713 -3.2325062 0 71800 -3.2325073 -3.2325073 -0.04404768 -0.05231597 -0.020065649 -0.059761422 -3.2325073 0 71900 -3.2325073 -3.2325073 -0.0018399633 -0.0015836852 -0.0042612805 0.00032507587 -3.2325073 0 72000 -3.2325073 -3.2325073 5.0585349e-05 -2.7598377e-05 6.139648e-05 0.00011795794 -3.2325073 0 72096 -3.2325073 -3.2325073 -7.8096762e-10 -4.627357e-08 2.5213654e-08 1.8717013e-08 -3.2325073 0 Loop time of 4.0027 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 = -3.23250615146 -3.2325072834 -3.2325072834 Force two-norm initial, final = 0.00263698 1.39511e-09 Force max component initial, final = 0.00224468 3.51377e-10 Final line search alpha, max atom move = 0.5 1.75688e-10 Iterations, force evaluations = 355 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6521 | 3.6521 | 3.6521 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06706 | 0.06706 | 0.06706 | 0.0 | 1.68 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.02 Other | | 0.2826 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72096 -3.2326947 -3.2326947 -0.59512277 0.54055433 -0.71937189 -1.6065508 -3.2326947 0 72100 -3.2326954 -3.2326954 -1.5306298 -1.5458891 -0.8474155 -2.1985849 -3.2326954 0 72200 -3.2326959 -3.2326959 -0.0006189779 -0.0029298238 0.0014229085 -0.00035001844 -3.2326959 0 72300 -3.2326959 -3.2326959 8.248242e-05 3.5945926e-05 4.7065717e-05 0.00016443562 -3.2326959 0 72378 -3.2326959 -3.2326959 -9.7481992e-07 -1.2641837e-05 2.3684683e-06 7.3489086e-06 -3.2326959 0 Loop time of 3.21747 on 1 procs for 282 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 = -3.23269466649 -3.23269587017 -3.23269587017 Force two-norm initial, final = 0.00272779 2.14622e-08 Force max component initial, final = 0.00231296 1.81997e-08 Final line search alpha, max atom move = 1 1.81997e-08 Iterations, force evaluations = 282 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9291 | 2.9291 | 2.9291 | 0.0 | 91.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063337 | 0.063337 | 0.063337 | 0.0 | 1.97 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.02 Other | | 0.2243 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72378 -3.2328887 -3.2328887 -0.61098974 0.56782046 -0.7508485 -1.6499412 -3.2328887 0 72400 -3.2328899 -3.2328899 0.028203762 -0.11157902 -0.01947689 0.2156672 -3.2328899 0 72500 -3.23289 -3.23289 -0.032361387 -0.018936124 -0.022546668 -0.055601368 -3.23289 0 72600 -3.23289 -3.23289 0.00033599428 0.00052839896 0.00036927802 0.00011030585 -3.23289 0 72700 -3.23289 -3.23289 -1.1426278e-06 -1.8760047e-05 -1.6088427e-05 3.142059e-05 -3.23289 0 72743 -3.23289 -3.23289 -1.2365738e-07 -1.9298725e-07 -1.0438507e-07 -7.3599817e-08 -3.23289 0 Loop time of 4.16186 on 1 procs for 365 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 = -3.23288870453 -3.23288997608 -3.23288997608 Force two-norm initial, final = 0.00281341 4.21424e-09 Force max component initial, final = 0.00237536 7.93754e-10 Final line search alpha, max atom move = 0.5 3.96877e-10 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6963 | 3.6963 | 3.6963 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14935 | 0.14935 | 0.14935 | 0.0 | 3.59 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.02 Other | | 0.3151 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72743 -3.2330878 -3.2330878 -0.62519616 0.59542894 -0.7820865 -1.6889309 -3.2330878 0 72800 -3.2330891 -3.2330891 0.019400599 -0.012718839 -0.014804583 0.085725218 -3.2330891 0 72900 -3.2330891 -3.2330891 0.00078080819 0.0024839214 0.0021166744 -0.0022581712 -3.2330891 0 73000 -3.2330891 -3.2330891 -3.6434876e-05 -5.6749296e-05 -3.8690135e-05 -1.3865196e-05 -3.2330891 0 73100 -3.2330891 -3.2330891 4.8564057e-07 -2.8291211e-06 5.6301975e-06 -1.3441548e-06 -3.2330891 0 73110 -3.2330891 -3.2330891 -2.3296959e-07 -2.0669393e-07 -2.4898219e-07 -2.4323266e-07 -3.2330891 0 Loop time of 4.17264 on 1 procs for 367 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 = -3.23308777494 -3.23308910948 -3.23308910948 Force two-norm initial, final = 0.00289348 1.51175e-09 Force max component initial, final = 0.00243141 3.58431e-10 Final line search alpha, max atom move = 0.5 1.79215e-10 Iterations, force evaluations = 367 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8074 | 3.8074 | 3.8074 | 0.0 | 91.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12489 | 0.12489 | 0.12489 | 0.0 | 2.99 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.02 Other | | 0.2392 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73110 -3.2332913 -3.2332913 -0.63761412 0.62332527 -0.81302314 -1.7231445 -3.2332913 0 73200 -3.2332927 -3.2332927 0.0050031776 -0.0091442176 0.038341615 -0.014187864 -3.2332927 0 73300 -3.2332927 -3.2332927 -0.00017563198 -0.00056409328 0.00081269616 -0.00077549881 -3.2332927 0 73400 -3.2332927 -3.2332927 -5.1422172e-05 -7.1273464e-05 2.1803465e-05 -0.00010479652 -3.2332927 0 73465 -3.2332927 -3.2332927 -1.1406648e-09 4.7940816e-08 -1.134517e-08 -4.001764e-08 -3.2332927 0 Loop time of 4.04843 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 = -3.23329134083 -3.2332927324 -3.2332927324 Force two-norm initial, final = 0.00296751 2.72614e-09 Force max component initial, final = 0.00248058 7.45172e-10 Final line search alpha, max atom move = 0.5 3.72586e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5625 | 3.5625 | 3.5625 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084572 | 0.084572 | 0.084572 | 0.0 | 2.09 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.00 Modify | 0.033472 | 0.033472 | 0.033472 | 0.0 | 0.83 Other | | 0.3678 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73465 -3.2334988 -3.2334988 -0.64810493 0.65149917 -0.84359756 -1.7522164 -3.2334988 0 73500 -3.2335002 -3.2335002 -0.037800876 -0.02845855 -0.043763815 -0.041180263 -3.2335002 0 73600 -3.2335003 -3.2335003 0.0010999085 0.0017008089 0.0010624446 0.0005364719 -3.2335003 0 73700 -3.2335003 -3.2335003 0.00011493043 0.00019639023 7.9035901e-05 6.9365174e-05 -3.2335003 0 73800 -3.2335003 -3.2335003 2.5802188e-07 1.0335303e-06 -1.7765017e-07 -8.1814472e-08 -3.2335003 0 73819 -3.2335003 -3.2335003 -7.8106415e-08 -1.6251105e-07 -5.830668e-07 5.112586e-07 -3.2335003 0 Loop time of 4.02275 on 1 procs for 354 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 = -3.23349881602 -3.23350025764 -3.23350025764 Force two-norm initial, final = 0.00303506 1.4247e-09 Force max component initial, final = 0.00252235 8.39318e-10 Final line search alpha, max atom move = 0.5 4.19659e-10 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5863 | 3.5863 | 3.5863 | 0.0 | 89.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13218 | 0.13218 | 0.13218 | 0.0 | 3.29 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.02 Other | | 0.3032 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73819 -3.2337096 -3.2337096 -0.66263416 0.67110765 -0.87630048 -1.7827096 -3.2337096 0 73900 -3.2337111 -3.2337111 -0.035077672 -0.041143728 -0.024616247 -0.03947304 -3.2337111 0 74000 -3.2337111 -3.2337111 0.00016036829 8.556102e-05 -9.7205234e-05 0.00049274908 -3.2337111 0 74100 -3.2337111 -3.2337111 4.1048465e-06 1.2386245e-05 5.1196273e-06 -5.1913328e-06 -3.2337111 0 74174 -3.2337111 -3.2337111 -6.0445497e-09 -4.4366013e-09 -3.1680508e-08 1.798346e-08 -3.2337111 0 Loop time of 4.02288 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 = -3.23370959088 -3.23371108009 -3.23371108009 Force two-norm initial, final = 0.00310164 3.37178e-09 Force max component initial, final = 0.00256616 5.97428e-10 Final line search alpha, max atom move = 0.5 2.98714e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5573 | 3.5573 | 3.5573 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13259 | 0.13259 | 0.13259 | 0.0 | 3.30 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.017128 | 0.017128 | 0.017128 | 0.0 | 0.43 Other | | 0.3157 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25051 ave 25051 max 25051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25051 Ave neighs/atom = 215.957 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74174 -3.233923 -3.233923 -0.66289277 0.70839142 -0.90347353 -1.7935962 -3.233923 0 74200 -3.2339243 -3.2339243 -0.0073850766 -0.13283785 -0.08079151 0.19147413 -3.2339243 0 74300 -3.2339245 -3.2339245 0.027351559 0.020150829 0.023027121 0.038876727 -3.2339245 0 74400 -3.2339245 -3.2339245 0.00016357397 0.00044339319 -3.9638091e-05 8.6966799e-05 -3.2339245 0 74500 -3.2339245 -3.2339245 -2.0251238e-05 1.6133428e-05 -4.6714319e-05 -3.0172825e-05 -3.2339245 0 74572 -3.2339245 -3.2339245 -1.6544424e-06 -6.248636e-07 -1.1142184e-07 -4.2270419e-06 -3.2339245 0 Loop time of 4.49189 on 1 procs for 398 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 = -3.23392296727 -3.23392448384 -3.23392448384 Force two-norm initial, final = 0.00314918 9.92457e-09 Force max component initial, final = 0.00258174 6.08455e-09 Final line search alpha, max atom move = 1 6.08455e-09 Iterations, force evaluations = 398 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0549 | 4.0549 | 4.0549 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069479 | 0.069479 | 0.069479 | 0.0 | 1.55 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.02 Other | | 0.3664 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74572 -3.2341382 -3.2341382 -0.66672772 0.73719141 -0.93251905 -1.8048555 -3.2341382 0 74600 -3.2341396 -3.2341396 -0.015098169 -0.029898405 -0.037439561 0.02204346 -3.2341396 0 74700 -3.2341397 -3.2341397 0.00031308605 0.00067441093 0.00090059747 -0.00063575024 -3.2341397 0 74800 -3.2341397 -3.2341397 -2.7431419e-06 3.2455411e-06 -4.9060101e-05 3.7585135e-05 -3.2341397 0 74900 -3.2341397 -3.2341397 -4.5357121e-08 -1.4018202e-06 2.7074065e-06 -1.4416577e-06 -3.2341397 0 74932 -3.2341397 -3.2341397 6.642927e-10 -1.0270564e-07 -3.6677445e-08 1.4137596e-07 -3.2341397 0 Loop time of 4.10021 on 1 procs for 360 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23413816823 -3.23413970745 -3.23413970745 Force two-norm initial, final = 0.00319455 2.70254e-10 Force max component initial, final = 0.00259786 2.03494e-10 Final line search alpha, max atom move = 0.5 1.01747e-10 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5727 | 3.5727 | 3.5727 | 0.0 | 87.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099779 | 0.099779 | 0.099779 | 0.0 | 2.43 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.03 Other | | 0.4264 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25019 ave 25019 max 25019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25019 Ave neighs/atom = 215.681 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74932 -3.2343544 -3.2343544 -0.6680276 0.76610966 -0.96087843 -1.809314 -3.2343544 0 75000 -3.2343559 -3.2343559 0.0055210686 0.009941049 0.0064533683 0.00016878846 -3.2343559 0 75100 -3.2343559 -3.2343559 1.6303125e-05 1.8376494e-05 8.790113e-06 2.1742766e-05 -3.2343559 0 75126 -3.2343559 -3.2343559 2.591048e-06 -7.7516628e-07 -4.4775684e-06 1.3025879e-05 -3.2343559 0 Loop time of 2.18851 on 1 procs for 194 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23435439001 -3.23435594077 -3.23435594077 Force two-norm initial, final = 0.00323156 2.46239e-08 Force max component initial, final = 0.00260418 1.87486e-08 Final line search alpha, max atom move = 1 1.87486e-08 Iterations, force evaluations = 194 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9198 | 1.9198 | 1.9198 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12407 | 0.12407 | 0.12407 | 0.0 | 5.67 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.02 Other | | 0.1441 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75126 -3.2345708 -3.2345708 -0.66663299 0.79508366 -0.98845594 -1.8065267 -3.2345708 0 75200 -3.2345723 -3.2345723 -0.049956157 -0.078809327 0.0042241675 -0.075283312 -3.2345723 0 75300 -3.2345723 -3.2345723 0.0018613414 0.0095489095 -0.018523084 0.014558199 -3.2345723 0 75400 -3.2345723 -3.2345723 0.00083178976 0.0017780568 0.0024060423 -0.0016887298 -3.2345723 0 75500 -3.2345723 -3.2345723 0.00039802515 0.00020194162 0.00062528525 0.00036684859 -3.2345723 0 75600 -3.2345723 -3.2345723 1.7844422e-05 3.0948333e-05 1.9201681e-05 3.3832513e-06 -3.2345723 0 75700 -3.2345723 -3.2345723 9.1283448e-07 2.1231086e-06 -1.2210077e-07 7.3749561e-07 -3.2345723 0 75800 -3.2345723 -3.2345723 5.284281e-08 6.9378102e-08 1.8211997e-07 -9.2969646e-08 -3.2345723 0 75814 -3.2345723 -3.2345723 3.6554024e-07 4.5788793e-07 -7.8209571e-08 7.1694237e-07 -3.2345723 0 Loop time of 7.76769 on 1 procs for 688 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23457076225 -3.23457231255 -3.23457231255 Force two-norm initial, final = 0.00325976 1.2368e-09 Force max component initial, final = 0.00260008 1.03189e-09 Final line search alpha, max atom move = 1 1.03189e-09 Iterations, force evaluations = 688 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0673 | 7.0673 | 7.0673 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15106 | 0.15106 | 0.15106 | 0.0 | 1.94 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.0019674 | 0.0019674 | 0.0019674 | 0.0 | 0.03 Other | | 0.547 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75814 -3.2347864 -3.2347864 -0.66238553 0.82404668 -1.0151296 -1.7960737 -3.2347864 0 75900 -3.2347879 -3.2347879 0.0018958162 -0.0018031013 -0.020669607 0.028160157 -3.2347879 0 76000 -3.2347879 -3.2347879 -0.00092446676 -0.00022049646 -0.0015617468 -0.00099115702 -3.2347879 0 76100 -3.2347879 -3.2347879 -2.8353804e-07 6.1152688e-06 -7.0455506e-07 -6.2613279e-06 -3.2347879 0 76168 -3.2347879 -3.2347879 -8.9848609e-08 -1.2209002e-06 1.3072372e-07 8.2063063e-07 -3.2347879 0 Loop time of 4.01428 on 1 procs for 354 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 = -3.23478635192 -3.23478788898 -3.23478788898 Force two-norm initial, final = 0.00327876 2.45802e-09 Force max component initial, final = 0.00258495 1.75703e-09 Final line search alpha, max atom move = 0.5 8.78517e-10 Iterations, force evaluations = 354 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.623 | 3.623 | 3.623 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14145 | 0.14145 | 0.14145 | 0.0 | 3.52 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.02 Other | | 0.2488 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76168 -3.2350002 -3.2350002 -0.65511377 0.85291409 -1.0407958 -1.7774596 -3.2350002 0 76200 -3.2350016 -3.2350016 0.025532007 -0.065107177 -0.0088290358 0.15053223 -3.2350016 0 76300 -3.2350017 -3.2350017 0.0059815396 0.010849814 0.0068407298 0.00025407458 -3.2350017 0 76400 -3.2350017 -3.2350017 -3.4412483e-05 -2.3786052e-05 -1.7398531e-05 -6.2052866e-05 -3.2350017 0 76500 -3.2350017 -3.2350017 -1.6044147e-07 -1.3768336e-06 -8.8890575e-07 1.784415e-06 -3.2350017 0 76507 -3.2350017 -3.2350017 -1.5946964e-06 -2.3370176e-06 -3.6321537e-06 1.1850821e-06 -3.2350017 0 Loop time of 3.85568 on 1 procs for 339 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23500016246 -3.23500167295 -3.23500167295 Force two-norm initial, final = 0.00328811 6.79082e-09 Force max component initial, final = 0.00255807 5.22724e-09 Final line search alpha, max atom move = 1 5.22724e-09 Iterations, force evaluations = 339 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6386 | 3.6386 | 3.6386 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050947 | 0.050947 | 0.050947 | 0.0 | 1.32 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.02 Other | | 0.1651 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76507 -3.2352111 -3.2352111 -0.6386669 0.8844519 -1.0653305 -1.7351221 -3.2352111 0 76600 -3.2352126 -3.2352126 -0.033784671 -0.04264377 -0.043685174 -0.015025068 -3.2352126 0 76700 -3.2352126 -3.2352126 -0.0002300197 -0.000256576 -0.00046158437 2.810127e-05 -3.2352126 0 76800 -3.2352126 -3.2352126 -4.9905952e-06 -6.3445846e-06 -8.3283559e-06 -2.9884524e-07 -3.2352126 0 76804 -3.2352126 -3.2352126 -3.0563367e-05 -4.1751623e-05 -2.9498413e-05 -2.0440064e-05 -3.2352126 0 Loop time of 3.36013 on 1 procs for 297 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 = -3.23521113709 -3.23521260379 -3.23521260379 Force two-norm initial, final = 0.00327233 7.93491e-08 Force max component initial, final = 0.00249706 6.00819e-08 Final line search alpha, max atom move = 1 6.00819e-08 Iterations, force evaluations = 297 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0299 | 3.0299 | 3.0299 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064587 | 0.064587 | 0.064587 | 0.0 | 1.92 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.02 Other | | 0.2647 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76804 -3.2354182 -3.2354182 -0.62494235 0.91281741 -1.0886207 -1.6990237 -3.2354182 0 76900 -3.2354196 -3.2354196 0.00030547274 -3.2831954e-05 0.00073999024 0.00020925993 -3.2354196 0 77000 -3.2354196 -3.2354196 -4.2723327e-06 -6.6183033e-06 1.625742e-05 -2.2456115e-05 -3.2354196 0 77100 -3.2354196 -3.2354196 4.9335794e-07 2.3517969e-05 -3.0404128e-07 -2.1733854e-05 -3.2354196 0 77111 -3.2354196 -3.2354196 1.3151978e-05 1.9149717e-05 6.3508318e-07 1.9671134e-05 -3.2354196 0 Loop time of 3.50435 on 1 procs for 307 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 = -3.23541815933 -3.23541956732 -3.23541956732 Force two-norm initial, final = 0.00326201 3.96123e-08 Force max component initial, final = 0.00244503 2.83086e-08 Final line search alpha, max atom move = 1 2.83086e-08 Iterations, force evaluations = 307 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1968 | 3.1968 | 3.1968 | 0.0 | 91.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064762 | 0.064762 | 0.064762 | 0.0 | 1.85 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.02 Other | | 0.2419 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25003 ave 25003 max 25003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25003 Ave neighs/atom = 215.543 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77111 -3.23562 -3.23562 -0.61359221 0.93797151 -1.1104036 -1.6683446 -3.23562 0 77200 -3.2356214 -3.2356214 0.00023123882 0.00047941218 -0.0026047484 0.0028190527 -3.2356214 0 77267 -3.2356214 -3.2356214 3.7601031e-06 1.1970115e-05 8.3573802e-06 -9.0471857e-06 -3.2356214 0 Loop time of 1.76187 on 1 procs for 156 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 = -3.23562002625 -3.23562137453 -3.23562137453 Force two-norm initial, final = 0.00325545 3.27892e-08 Force max component initial, final = 0.0024008 1.72242e-08 Final line search alpha, max atom move = 0.5 8.61212e-09 Iterations, force evaluations = 156 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5996 | 1.5996 | 1.5996 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024363 | 0.024363 | 0.024363 | 0.0 | 1.38 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.016654 | 0.016654 | 0.016654 | 0.0 | 0.95 Other | | 0.1212 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77267 -3.2358155 -3.2358155 -0.59264598 0.96544698 -1.1307089 -1.612676 -3.2358155 0 77300 -3.2358167 -3.2358167 0.0025972383 0.032065589 0.043156486 -0.06743036 -3.2358167 0 77400 -3.2358168 -3.2358168 -0.0003687511 0.033651508 -0.038172107 0.0034143451 -3.2358168 0 77500 -3.2358168 -3.2358168 0.019882869 0.049649372 -0.0064059086 0.016405143 -3.2358168 0 77600 -3.2358168 -3.2358168 -0.010034513 -0.0038894216 -0.016133116 -0.010081001 -3.2358168 0 77700 -3.2358168 -3.2358168 -0.0033987211 -0.0036539526 -0.0047659106 -0.0017763002 -3.2358168 0 77800 -3.2358168 -3.2358168 -0.00018526644 -0.00013012591 -0.00019696563 -0.00022870777 -3.2358168 0 77900 -3.2358168 -3.2358168 -6.2751573e-06 -1.0752974e-05 1.1617661e-05 -1.9690159e-05 -3.2358168 0 77973 -3.2358168 -3.2358168 -1.4444604e-10 6.6209469e-09 -6.1162885e-09 -9.3799656e-10 -3.2358168 0 Loop time of 7.97646 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 = -3.23581551001 -3.23581677731 -3.23581677731 Force two-norm initial, final = 0.00322373 8.8229e-10 Force max component initial, final = 0.00232062 1.86211e-10 Final line search alpha, max atom move = 0.5 9.31053e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0538 | 7.0538 | 7.0538 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20883 | 0.20883 | 0.20883 | 0.0 | 2.62 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0016897 | 0.0016897 | 0.0016897 | 0.0 | 0.02 Other | | 0.7118 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77973 -3.2360033 -3.2360033 -0.56790968 0.99226094 -1.1493365 -1.5466534 -3.2360033 0 78000 -3.2360044 -3.2360044 0.13117898 0.14148332 0.013150284 0.23890333 -3.2360044 0 78100 -3.2360045 -3.2360045 0.0058012405 0.010314035 0.004663382 0.0024263042 -3.2360045 0 78200 -3.2360045 -3.2360045 0.002040006 0.00086276286 0.00091427264 0.0043429825 -3.2360045 0 78300 -3.2360045 -3.2360045 -5.316191e-05 -6.4624748e-05 -0.00020645909 0.0001115981 -3.2360045 0 78400 -3.2360045 -3.2360045 2.4090181e-05 9.79074e-06 4.2537676e-05 1.9942127e-05 -3.2360045 0 78500 -3.2360045 -3.2360045 1.8894266e-06 7.0997541e-06 -1.9623822e-06 5.30908e-07 -3.2360045 0 78600 -3.2360045 -3.2360045 1.0321033e-06 9.9982499e-07 2.1556343e-06 -5.914948e-08 -3.2360045 0 78684 -3.2360045 -3.2360045 -9.0233564e-10 -7.6481373e-08 4.558929e-08 2.8185076e-08 -3.2360045 0 Loop time of 8.06302 on 1 procs for 711 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 = -3.23600330364 -3.23600447768 -3.23600447768 Force two-norm initial, final = 0.00318165 2.16316e-10 Force max component initial, final = 0.00222555 1.10045e-10 Final line search alpha, max atom move = 0.5 5.50226e-11 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2854 | 7.2854 | 7.2854 | 0.0 | 90.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17253 | 0.17253 | 0.17253 | 0.0 | 2.14 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.017978 | 0.017978 | 0.017978 | 0.0 | 0.22 Other | | 0.5869 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78684 -3.2361821 -3.2361821 -0.53926382 1.0182825 -1.1661117 -1.4699623 -3.2361821 0 78700 -3.236183 -3.236183 0.020769858 -0.010465062 -0.35715762 0.42993225 -3.236183 0 78800 -3.2361831 -3.2361831 0.014008336 0.018680265 0.0078038785 0.015540864 -3.2361831 0 78900 -3.2361831 -3.2361831 0.00023426098 0.00015385134 -0.00012838301 0.00067731462 -3.2361831 0 79000 -3.2361831 -3.2361831 -2.0049366e-06 -9.3962121e-06 -2.7205326e-06 6.1019349e-06 -3.2361831 0 79039 -3.2361831 -3.2361831 -1.4744771e-09 -6.5728908e-08 4.3912628e-08 1.7392849e-08 -3.2361831 0 Loop time of 3.99356 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 = -3.23618205827 -3.23618312816 -3.23618312816 Force two-norm initial, final = 0.00312962 2.606e-09 Force max component initial, final = 0.00211514 6.22746e-10 Final line search alpha, max atom move = 0.5 3.11373e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.689 | 3.689 | 3.689 | 0.0 | 92.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10053 | 0.10053 | 0.10053 | 0.0 | 2.52 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.02 Other | | 0.2031 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79039 -3.2363504 -3.2363504 -0.50660904 1.0433416 -1.1808919 -1.3822769 -3.2363504 0 79100 -3.2363513 -3.2363513 0.082224887 0.057952914 0.034302888 0.15441886 -3.2363513 0 79193 -3.2363513 -3.2363513 -5.6016898e-05 -4.642902e-05 8.4607646e-05 -0.00020622932 -3.2363513 0 Loop time of 1.72453 on 1 procs for 154 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 = -3.23635038176 -3.23635133844 -3.23635133844 Force two-norm initial, final = 0.00306824 3.40244e-07 Force max component initial, final = 0.00198891 2.9674e-07 Final line search alpha, max atom move = 1 2.9674e-07 Iterations, force evaluations = 154 307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5141 | 1.5141 | 1.5141 | 0.0 | 87.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072856 | 0.072856 | 0.072856 | 0.0 | 4.22 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.02 Other | | 0.1372 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79193 -3.2365068 -3.2365068 -0.46991908 1.0672203 -1.1934391 -1.2835385 -3.2365068 0 79200 -3.2365075 -3.2365075 -0.74231526 -0.63475435 -0.87439884 -0.71779258 -3.2365075 0 79300 -3.2365077 -3.2365077 -0.01079682 -0.0013302143 -0.0070450708 -0.024015174 -3.2365077 0 79400 -3.2365077 -3.2365077 -0.0062875564 -0.014312536 -0.00057793584 -0.0039721977 -3.2365077 0 79500 -3.2365077 -3.2365077 -0.000755102 -0.00072009519 -0.001709356 0.00016414518 -3.2365077 0 79600 -3.2365077 -3.2365077 6.0131107e-05 -5.2289559e-05 0.00018817521 4.4507672e-05 -3.2365077 0 79642 -3.2365077 -3.2365077 3.7138438e-06 7.3040904e-06 7.5638765e-08 3.7618021e-06 -3.2365077 0 Loop time of 5.02892 on 1 procs for 449 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23650684646 -3.2365076836 -3.2365076836 Force two-norm initial, final = 0.00299858 1.19008e-08 Force max component initial, final = 0.0018468 1.05087e-08 Final line search alpha, max atom move = 1 1.05087e-08 Iterations, force evaluations = 449 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.553 | 4.553 | 4.553 | 0.0 | 90.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12632 | 0.12632 | 0.12632 | 0.0 | 2.51 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.02 Other | | 0.3483 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25009 ave 25009 max 25009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25009 Ave neighs/atom = 215.595 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79642 -3.23665 -3.23665 -0.43510101 1.0790115 -1.2045123 -1.1798023 -3.23665 0 79700 -3.2366507 -3.2366507 -0.020924581 -0.033923545 0.054629249 -0.083479447 -3.2366507 0 79800 -3.2366508 -3.2366508 -0.0001980004 -0.00061226529 -7.3380788e-05 9.1644867e-05 -3.2366508 0 79900 -3.2366508 -3.2366508 1.9598804e-06 1.8046411e-06 2.2764049e-06 1.7985952e-06 -3.2366508 0 79935 -3.2366508 -3.2366508 -1.1493595e-06 2.1733503e-07 -1.3195663e-06 -2.3458472e-06 -3.2366508 0 Loop time of 3.26308 on 1 procs for 293 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 = -3.23665003482 -3.23665075094 -3.23665075094 Force two-norm initial, final = 0.00291981 4.74984e-09 Force max component initial, final = 0.00173305 3.37523e-09 Final line search alpha, max atom move = 1 3.37523e-09 Iterations, force evaluations = 293 585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0046 | 3.0046 | 3.0046 | 0.0 | 92.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063441 | 0.063441 | 0.063441 | 0.0 | 1.94 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.02 Other | | 0.1943 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79935 -3.2367785 -3.2367785 -0.39027133 1.0965513 -1.2144294 -1.0529359 -3.2367785 0 80000 -3.2367791 -3.2367791 0.0037710545 0.019591854 0.0058163206 -0.014095011 -3.2367791 0 80100 -3.2367791 -3.2367791 0.0011464706 -0.0064930366 0.0055263573 0.0044060912 -3.2367791 0 80200 -3.2367791 -3.2367791 -0.00013042646 4.2945111e-05 -0.00025680486 -0.00017741964 -3.2367791 0 80295 -3.2367791 -3.2367791 -3.3432143e-07 -9.3711963e-07 1.5571861e-06 -1.6230307e-06 -3.2367791 0 Loop time of 4.04914 on 1 procs for 360 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23677851026 -3.23677909994 -3.23677909994 Force two-norm initial, final = 0.00283235 7.37724e-08 Force max component initial, final = 0.00174728 1.5115e-08 Final line search alpha, max atom move = 0.5 7.55751e-09 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6045 | 3.6045 | 3.6045 | 0.0 | 89.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12404 | 0.12404 | 0.12404 | 0.0 | 3.06 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.02 Other | | 0.3197 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80295 -3.2368907 -3.2368907 -0.33505663 1.1298026 -1.2172885 -0.917684 -3.2368907 0 80300 -3.2368911 -3.2368911 0.03165079 -0.10816911 0.11500456 0.088116925 -3.2368911 0 80400 -3.2368912 -3.2368912 -0.039815024 -0.019968765 -0.07016807 -0.029308238 -3.2368912 0 80500 -3.2368912 -3.2368912 0.0076885986 0.0032925233 0.011252595 0.008520678 -3.2368912 0 80600 -3.2368912 -3.2368912 -0.0022053253 -0.00092881148 -0.0030507638 -0.0026364007 -3.2368912 0 80654 -3.2368912 -3.2368912 4.3697295e-06 -0.00043014791 8.6695096e-06 0.00043458759 -3.2368912 0 Loop time of 4.01927 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 = -3.2368907435 -3.23689121142 -3.23689121142 Force two-norm initial, final = 0.00275563 1.03532e-06 Force max component initial, final = 0.00175136 6.25263e-07 Final line search alpha, max atom move = 1 6.25263e-07 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.616 | 3.616 | 3.616 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16876 | 0.16876 | 0.16876 | 0.0 | 4.20 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.00 Modify | 0.0014422 | 0.0014422 | 0.0014422 | 0.0 | 0.04 Other | | 0.2329 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25001 ave 25001 max 25001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25001 Ave neighs/atom = 215.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80654 -3.2369853 -3.2369853 -0.28171937 1.1469232 -1.219957 -0.77212424 -3.2369853 0 80700 -3.2369856 -3.2369856 -0.053983207 -0.056667872 -0.08889148 -0.016390268 -3.2369856 0 80800 -3.2369856 -3.2369856 -0.010827769 -0.023591538 0.011809649 -0.020701418 -3.2369856 0 80900 -3.2369856 -3.2369856 0.00031437993 0.00016338907 0.00076805243 1.1698293e-05 -3.2369856 0 80931 -3.2369856 -3.2369856 -0.00032122039 -0.00026437625 -0.00018990495 -0.00050937996 -3.2369856 0 Loop time of 3.12021 on 1 procs for 277 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 = -3.2369852805 -3.23698563468 -3.23698563468 Force two-norm initial, final = 0.00267161 8.73022e-07 Force max component initial, final = 0.00175517 7.32858e-07 Final line search alpha, max atom move = 1 7.32858e-07 Iterations, force evaluations = 277 553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7124 | 2.7124 | 2.7124 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13318 | 0.13318 | 0.13318 | 0.0 | 4.27 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.02 Other | | 0.2739 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80931 -3.2370607 -3.2370607 -0.22467641 1.1625382 -1.2200166 -0.61655074 -3.2370607 0 81000 -3.2370609 -3.2370609 0.0025841873 -0.018976731 -0.03665116 0.063380453 -3.2370609 0 81100 -3.237061 -3.237061 -0.0014487826 -0.00090566015 -0.0017380542 -0.0017026334 -3.237061 0 81200 -3.237061 -3.237061 0.00017086386 0.00017770591 0.00044424249 -0.00010935681 -3.237061 0 81287 -3.237061 -3.237061 -1.8942769e-08 3.803433e-08 -9.0423185e-08 -4.4394537e-09 -3.237061 0 Loop time of 3.99625 on 1 procs for 356 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 = -3.23706069588 -3.23706095066 -3.23706095066 Force two-norm initial, final = 0.00259397 1.49278e-08 Force max component initial, final = 0.00175524 3.22995e-09 Final line search alpha, max atom move = 0.5 1.61498e-09 Iterations, force evaluations = 356 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5935 | 3.5935 | 3.5935 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13595 | 0.13595 | 0.13595 | 0.0 | 3.40 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.02 Other | | 0.2658 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81287 -3.2371156 -3.2371156 -0.16308811 1.1759949 -1.2168259 -0.44843334 -3.2371156 0 81300 -3.2371158 -3.2371158 0.017424546 -0.021930438 0.029583468 0.044620607 -3.2371158 0 81400 -3.2371158 -3.2371158 0.00013370986 0.00019671479 1.5618694e-05 0.0001887961 -3.2371158 0 81500 -3.2371158 -3.2371158 3.2797597e-06 4.0449511e-06 8.2345468e-07 4.9708734e-06 -3.2371158 0 81566 -3.2371158 -3.2371158 -8.6449364e-07 1.5736151e-06 -2.776876e-06 -1.39022e-06 -3.2371158 0 Loop time of 3.13562 on 1 procs for 279 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2371156156 -3.2371157876 -3.2371157876 Force two-norm initial, final = 0.00252529 5.04306e-09 Force max component initial, final = 0.00175063 3.99519e-09 Final line search alpha, max atom move = 1 3.99519e-09 Iterations, force evaluations = 279 557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8623 | 2.8623 | 2.8623 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047078 | 0.047078 | 0.047078 | 0.0 | 1.50 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.00 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.02 Other | | 0.2255 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25025 ave 25025 max 25025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25025 Ave neighs/atom = 215.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81566 -3.2371487 -3.2371487 -0.098096303 1.1867245 -1.2108801 -0.27013336 -3.2371487 0 81600 -3.2371488 -3.2371488 -0.0023835658 -0.0062588597 -0.01126525 0.010373412 -3.2371488 0 81700 -3.2371488 -3.2371488 0.00048303294 0.00055925772 0.00058850475 0.00030133636 -3.2371488 0 81800 -3.2371488 -3.2371488 -2.0465462e-07 -6.8228634e-08 -1.6188367e-07 -3.8385156e-07 -3.2371488 0 81889 -3.2371488 -3.2371488 7.741689e-08 1.6039481e-07 9.7106124e-08 -2.5250265e-08 -3.2371488 0 Loop time of 3.60763 on 1 procs for 323 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 = -3.23714872657 -3.23714883902 -3.23714883902 Force two-norm initial, final = 0.00247244 2.73861e-10 Force max component initial, final = 0.00174206 2.30744e-10 Final line search alpha, max atom move = 1 2.30744e-10 Iterations, force evaluations = 323 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3139 | 3.3139 | 3.3139 | 0.0 | 91.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066066 | 0.066066 | 0.066066 | 0.0 | 1.83 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.02 Other | | 0.2268 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81889 -3.2371588 -3.2371588 -0.029601336 1.1948095 -1.2019414 -0.081672117 -3.2371588 0 81900 -3.2371589 -3.2371589 -0.010067458 -0.012139877 -0.0078691602 -0.010193337 -3.2371589 0 82000 -3.2371589 -3.2371589 -0.00021313733 -0.00044132839 4.9439973e-05 -0.00024752357 -3.2371589 0 82100 -3.2371589 -3.2371589 -2.4339686e-06 -3.2101298e-06 -2.4996173e-06 -1.5921586e-06 -3.2371589 0 82200 -3.2371589 -3.2371589 -7.3296665e-09 -2.7765567e-08 -3.7261861e-08 4.3038429e-08 -3.2371589 0 82244 -3.2371589 -3.2371589 -3.4851015e-10 -1.1904657e-09 2.9904726e-12 1.4194474e-10 -3.2371589 0 Loop time of 3.94088 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 = -3.2371588009 -3.23715888226 -3.23715888226 Force two-norm initial, final = 0.00244126 3.62067e-11 Force max component initial, final = 0.00172919 9.05381e-12 Final line search alpha, max atom move = 0.5 4.5269e-12 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5217 | 3.5217 | 3.5217 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050327 | 0.050327 | 0.050327 | 0.0 | 1.28 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.02 Other | | 0.3679 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25023 ave 25023 max 25023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25023 Ave neighs/atom = 215.716 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:15:33 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 Created orthogonal box = (0 0 0) to (5.26587 3.04025 143.976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.02115 6.0805 7.44706 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 2 1 29 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -3.1787084 -3.1787084 154.93828 -18.279121 -18.279121 501.3731 -3.1787084 0 100 -3.2224624 -3.2224624 0.6268266 2.3922643 2.0352741 -2.5470586 -3.2224624 0 200 -3.2227533 -3.2227533 0.62313327 0.49749869 -0.70066178 2.0725629 -3.2227533 0 300 -3.2228504 -3.2228504 -0.10823451 -0.10894169 -0.15263971 -0.063122124 -3.2228504 0 400 -3.2228514 -3.2228514 0.22549749 0.30959922 0.14866069 0.21823256 -3.2228514 0 500 -3.2228515 -3.2228515 0.010573975 0.007993387 0.015362587 0.00836595 -3.2228515 0 600 -3.2290709 -3.2290709 16.972317 44.204937 -11.307373 18.019387 -3.2290709 0 700 -3.2334956 -3.2334956 6.1437033 13.529018 12.832159 -7.9300665 -3.2334956 0 800 -3.2349654 -3.2349654 -3.4961255 -1.1793529 -2.8371446 -6.4718789 -3.2349654 0 900 -3.2357731 -3.2357731 -0.65496431 0.78970636 -4.5684812 1.8138819 -3.2357731 0 1000 -3.2359821 -3.2359821 1.0379905 1.2440166 -0.4961973 2.366152 -3.2359821 0 1100 -3.2360877 -3.2360877 2.8161954 4.1110136 0.45114079 3.8864318 -3.2360877 0 1200 -3.2361394 -3.2361394 -2.5589837 -0.038330207 -2.8020426 -4.8365782 -3.2361394 0 1300 -3.2362288 -3.2362288 -1.2531486 -2.4996366 0.15788045 -1.4176898 -3.2362288 0 1400 -3.2362587 -3.2362587 -0.29655084 0.18087436 -1.2464157 0.17588878 -3.2362587 0 1500 -3.2362818 -3.2362818 0.48469326 0.71294954 -0.16254889 0.90367914 -3.2362818 0 1600 -3.2362839 -3.2362839 0.10693938 -0.21829596 0.47930907 0.059805032 -3.2362839 0 1700 -3.2362848 -3.2362848 0.03766873 0.05057938 0.032619197 0.029807614 -3.2362848 0 1800 -3.236285 -3.236285 -0.036072539 0.034716765 -0.013793895 -0.12914049 -3.236285 0 1900 -3.2362851 -3.2362851 -0.056762759 0.02222657 -0.12484379 -0.067671063 -3.2362851 0 2000 -3.2362851 -3.2362851 -0.016977909 -0.0081653377 -0.0089994987 -0.033768891 -3.2362851 0 2100 -3.2362851 -3.2362851 -0.012338875 -0.019672712 -0.00097165445 -0.01637226 -3.2362851 0 2200 -3.2362851 -3.2362851 0.00027231394 0.0016112022 0.00063227393 -0.0014265343 -3.2362851 0 2300 -3.2362851 -3.2362851 0.00015678671 -0.00016646337 -0.0012159818 0.0018528053 -3.2362851 0 2400 -3.2362851 -3.2362851 0.0029271246 0.0042753792 0.0017213934 0.0027846011 -3.2362851 0 2461 -3.2362851 -3.2362851 -7.5202311e-08 -5.2872921e-07 2.6157767e-07 4.1544615e-08 -3.2362851 0 Loop time of 28.1927 on 1 procs for 2461 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 = -3.17870839908 -3.23628510059 -3.23628510059 Force two-norm initial, final = 0.778519 3.42652e-08 Force max component initial, final = 0.721308 7.59069e-09 Final line search alpha, max atom move = 0.5 3.79535e-09 Iterations, force evaluations = 2461 4861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.999 | 24.999 | 24.999 | 0.0 | 88.67 Neigh | 0.86565 | 0.86565 | 0.86565 | 0.0 | 3.07 Comm | 0.72442 | 0.72442 | 0.72442 | 0.0 | 2.57 Output | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.603 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 219 Dangerous builds = 123 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2461 -3.1779359 -3.1779359 155.32282 46.299897 -81.166707 500.83527 -3.1779359 0 2500 -3.2203133 -3.2203133 -23.734654 4.1217999 -39.640733 -35.685029 -3.2203133 0 2600 -3.2215764 -3.2215764 -5.8197903 10.850192 -7.4680509 -20.841512 -3.2215764 0 2700 -3.2277991 -3.2277991 -5.8364498 2.386351 0.07622797 -19.971928 -3.2277991 0 2800 -3.2336147 -3.2336147 -5.3045112 -9.7176366 -9.9864604 3.7905636 -3.2336147 0 2900 -3.2360289 -3.2360289 -3.0174249 -6.493901 -1.4250901 -1.1332834 -3.2360289 0 3000 -3.2363143 -3.2363143 2.1913345 -2.3998483 4.9136092 4.0602427 -3.2363143 0 3100 -3.236602 -3.236602 -1.4312715 -2.2626484 -1.4105489 -0.62061715 -3.236602 0 3200 -3.2368944 -3.2368944 -4.1260582 -8.8111188 -2.9053958 -0.66166002 -3.2368944 0 3300 -3.2370231 -3.2370231 3.2159704 1.3761221 3.2179865 5.0538025 -3.2370231 0 3400 -3.2370694 -3.2370694 0.37754852 -0.30898844 0.48308509 0.95854892 -3.2370694 0 3500 -3.2370817 -3.2370817 -1.3018164 -1.816804 -1.5340091 -0.55463608 -3.2370817 0 3600 -3.2370995 -3.2370995 0.44652683 -0.228782 -0.42553402 1.9938965 -3.2370995 0 3700 -3.2371076 -3.2371076 0.31592233 -0.0053793367 0.037223289 0.91592305 -3.2371076 0 3800 -3.2371104 -3.2371104 0.22317093 0.15027958 0.15032174 0.36891147 -3.2371104 0 3900 -3.2371126 -3.2371126 -0.11081815 -0.33698123 -0.0023265476 0.0068533197 -3.2371126 0 4000 -3.2371133 -3.2371133 -0.012016385 0.0062668226 -0.042090861 -0.00022511714 -3.2371133 0 4100 -3.2371134 -3.2371134 -0.019214943 0.058550204 -0.048906714 -0.067288319 -3.2371134 0 4200 -3.2371135 -3.2371135 -0.0091358372 -0.0010903289 -0.00016808077 -0.026149102 -3.2371135 0 4300 -3.2371135 -3.2371135 0.0039045268 0.006886767 0.0011873469 0.0036394665 -3.2371135 0 4400 -3.2371135 -3.2371135 0.0076241758 0.00013423643 0.015368756 0.0073695352 -3.2371135 0 4500 -3.2371135 -3.2371135 0.0030985589 0.00022192283 0.0062981195 0.0027756345 -3.2371135 0 4568 -3.2371135 -3.2371135 1.9152478e-05 7.2984242e-05 -5.8869387e-05 4.3342578e-05 -3.2371135 0 Loop time of 24.4745 on 1 procs for 2107 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 = -3.17793589822 -3.23711347662 -3.23711347662 Force two-norm initial, final = 0.787416 4.9068e-07 Force max component initial, final = 0.720613 1.04764e-07 Final line search alpha, max atom move = 1 1.04764e-07 Iterations, force evaluations = 2107 4197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.383 | 21.383 | 21.383 | 0.0 | 87.37 Neigh | 0.78802 | 0.78802 | 0.78802 | 0.0 | 3.22 Comm | 0.60242 | 0.60242 | 0.60242 | 0.0 | 2.46 Output | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.7 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 256 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4568 -3.2284881 -3.2284881 26.197095 -36.975462 44.968869 70.597879 -3.2284881 0 4600 -3.2301984 -3.2301984 3.0307418 2.5727288 3.9431207 2.576376 -3.2301984 0 4700 -3.2303141 -3.2303141 0.0016173906 0.12941721 -0.16566954 0.041104504 -3.2303141 0 4800 -3.2303148 -3.2303148 0.0079611116 0.010483142 0.0012537889 0.012146404 -3.2303148 0 4900 -3.2303148 -3.2303148 -0.02156454 -0.042481513 0.0093658909 -0.031577997 -3.2303148 0 5000 -3.2303148 -3.2303148 -5.8225098e-06 9.811092e-05 -0.00012925933 1.3680881e-05 -3.2303148 0 5100 -3.2303148 -3.2303148 -0.0001658504 -0.00019135704 -0.00030833981 2.1456481e-06 -3.2303148 0 5117 -3.2303148 -3.2303148 6.6019442e-05 2.1017717e-05 3.7803246e-05 0.00013923736 -3.2303148 0 Loop time of 6.13241 on 1 procs for 549 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.2284881223 -3.2303147732 -3.2303147732 Force two-norm initial, final = 0.134798 2.52953e-07 Force max component initial, final = 0.101567 2.00259e-07 Final line search alpha, max atom move = 1 2.00259e-07 Iterations, force evaluations = 549 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2669 | 5.2669 | 5.2669 | 0.0 | 85.89 Neigh | 0.11046 | 0.11046 | 0.11046 | 0.0 | 1.80 Comm | 0.15856 | 0.15856 | 0.15856 | 0.0 | 2.59 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.02 Other | | 0.5951 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5117 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5117 -3.2303115 -3.2303115 0.011119802 -0.0073149863 0.012468763 0.028205631 -3.2303115 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 5117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5117 -3.2303115 -3.2303115 0.011119802 -0.0073149863 0.012468763 0.028205631 -3.2303115 0 5200 -3.2303115 -3.2303115 2.1392837e-05 0.00097893964 -0.00042586827 -0.00048889286 -3.2303115 0 5300 -3.2303115 -3.2303115 5.4432315e-05 -0.00036811492 0.00046941572 6.1996145e-05 -3.2303115 0 5400 -3.2303115 -3.2303115 0.00010117481 0.00029322521 -0.00019579089 0.0002060901 -3.2303115 0 5469 -3.2303115 -3.2303115 0.00034876416 0.00053064876 0.00014606201 0.00036958171 -3.2303115 0 Loop time of 3.96031 on 1 procs for 352 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 = -3.23031153329 -3.23031153369 -3.23031153369 Force two-norm initial, final = 4.71894e-05 9.74028e-07 Force max component initial, final = 4.06233e-05 7.64271e-07 Final line search alpha, max atom move = 1 7.64271e-07 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5448 | 3.5448 | 3.5448 | 0.0 | 89.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066942 | 0.066942 | 0.066942 | 0.0 | 1.69 Output | 0.020436 | 0.020436 | 0.020436 | 0.0 | 0.52 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.02 Other | | 0.3272 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5469 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5469 -3.2303106 -3.2303106 0.0037349054 -0.00122237 0.0046266278 0.0078004586 -3.2303106 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 5469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5469 -3.2303106 -3.2303106 0.0037349054 -0.00122237 0.0046266278 0.0078004586 -3.2303106 0 5500 -3.2303106 -3.2303106 -0.0006449236 -0.00043103972 -0.0014122178 -9.1513332e-05 -3.2303106 0 5530 -3.2303106 -3.2303106 -5.828964e-05 -0.00011384884 -5.8321931e-05 -2.6981481e-06 -3.2303106 0 Loop time of 0.697193 on 1 procs for 61 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 = -3.23031064247 -3.23031064251 -3.23031064251 Force two-norm initial, final = 1.37136e-05 2.41185e-07 Force max component initial, final = 1.12347e-05 1.63972e-07 Final line search alpha, max atom move = 1 1.63972e-07 Iterations, force evaluations = 61 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65197 | 0.65197 | 0.65197 | 0.0 | 93.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019404 | 0.019404 | 0.019404 | 0.0 | 2.78 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Other | | 0.02562 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5530 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5530 -3.2303121 -3.2303121 -0.0043400604 0.0037141271 -0.0035266479 -0.013207661 -3.2303121 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 5530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5530 -3.2303121 -3.2303121 -0.0043400604 0.0037141271 -0.0035266479 -0.013207661 -3.2303121 0 5600 -3.2303121 -3.2303121 4.3511812e-05 -2.8262423e-05 -0.00036309076 0.00052188862 -3.2303121 0 5700 -3.2303121 -3.2303121 0.00032361146 0.00026247526 0.00040090658 0.00030745255 -3.2303121 0 5778 -3.2303121 -3.2303121 -8.2883745e-05 -8.0546988e-05 -6.5074679e-05 -0.00010302957 -3.2303121 0 Loop time of 2.79232 on 1 procs for 248 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 = -3.23031209985 -3.23031209992 -3.23031209992 Force two-norm initial, final = 2.08636e-05 2.14827e-07 Force max component initial, final = 1.90224e-05 1.48389e-07 Final line search alpha, max atom move = 1 1.48389e-07 Iterations, force evaluations = 248 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4948 | 2.4948 | 2.4948 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04641 | 0.04641 | 0.04641 | 0.0 | 1.66 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.02 Other | | 0.2504 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5778 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5778 -3.2303111 -3.2303111 0.0030166504 -0.0026923569 0.0026629174 0.0090793906 -3.2303111 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: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 5778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5778 -3.2303111 -3.2303111 0.0030166504 -0.0026923569 0.0026629174 0.0090793906 -3.2303111 0 5800 -3.2303111 -3.2303111 -0.00059536072 -0.00070761367 -0.00060608853 -0.00047237996 -3.2303111 0 5824 -3.2303111 -3.2303111 -4.9422236e-05 -7.2840341e-05 -9.3921058e-05 1.8494691e-05 -3.2303111 0 Loop time of 0.53177 on 1 procs for 46 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 = -3.23031107761 -3.23031107764 -3.23031107764 Force two-norm initial, final = 1.45299e-05 2.49305e-07 Force max component initial, final = 1.30767e-05 1.3527e-07 Final line search alpha, max atom move = 0.5 6.76352e-08 Iterations, force evaluations = 46 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47305 | 0.47305 | 0.47305 | 0.0 | 88.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019207 | 0.019207 | 0.019207 | 0.0 | 3.61 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Other | | 0.03937 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5824 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5824 -3.2303106 -3.2303106 0.0011330784 -0.0012892981 0.00064672259 0.0040418106 -3.2303106 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 5824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5824 -3.2303106 -3.2303106 0.0011330784 -0.0012892981 0.00064672259 0.0040418106 -3.2303106 0 5900 -3.2303106 -3.2303106 0.00021777457 0.00031119238 0.00015592195 0.00018620936 -3.2303106 0 6000 -3.2303106 -3.2303106 1.3080356e-05 -5.5351893e-05 4.0523203e-05 5.4069757e-05 -3.2303106 0 6100 -3.2303106 -3.2303106 -3.3336535e-05 -4.4377977e-05 -3.241618e-05 -2.3215447e-05 -3.2303106 0 6184 -3.2303106 -3.2303106 -4.3186955e-08 1.661991e-08 -2.0312731e-07 5.6946536e-08 -3.2303106 0 Loop time of 4.04424 on 1 procs for 360 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 = -3.2303106425 -3.23031064251 -3.23031064251 Force two-norm initial, final = 6.29342e-06 5.87597e-09 Force max component initial, final = 5.82125e-06 1.26143e-09 Final line search alpha, max atom move = 0.5 6.30714e-10 Iterations, force evaluations = 360 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.704 | 3.704 | 3.704 | 0.0 | 91.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084271 | 0.084271 | 0.084271 | 0.0 | 2.08 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.00 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.02 Other | | 0.255 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6184 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6184 -3.2303108 -3.2303108 -0.00073458075 0.00017881653 -0.0012467822 -0.0011357766 -3.2303108 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 6184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6184 -3.2303108 -3.2303108 -0.00073458075 0.00017881653 -0.0012467822 -0.0011357766 -3.2303108 0 6200 -3.2303108 -3.2303108 -5.6232906e-05 9.8262638e-06 -7.8265913e-05 -0.00010025907 -3.2303108 0 6221 -3.2303108 -3.2303108 -2.7430732e-05 -2.6736865e-05 -2.7459493e-05 -2.8095839e-05 -3.2303108 0 Loop time of 0.427135 on 1 procs for 37 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 = -3.23031079453 -3.23031079453 -3.23031079453 Force two-norm initial, final = 2.59808e-06 7.34119e-08 Force max component initial, final = 1.79569e-06 4.04652e-08 Final line search alpha, max atom move = 0.5 2.02326e-08 Iterations, force evaluations = 37 73 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35416 | 0.35416 | 0.35416 | 0.0 | 82.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020158 | 0.0020158 | 0.0020158 | 0.0 | 0.47 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Other | | 0.07082 | | | 16.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6221 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6221 -3.2303106 -3.2303106 0.00057947092 -0.0002905496 0.00084424029 0.0011847221 -3.2303106 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 6221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6221 -3.2303106 -3.2303106 0.00057947092 -0.0002905496 0.00084424029 0.0011847221 -3.2303106 0 6300 -3.2303106 -3.2303106 -6.2286719e-06 4.3597369e-06 1.7392238e-06 -2.4784976e-05 -3.2303106 0 6400 -3.2303106 -3.2303106 4.1456942e-06 9.1423094e-06 8.2023432e-06 -4.90757e-06 -3.2303106 0 6500 -3.2303106 -3.2303106 7.7149553e-08 7.6247878e-08 7.6152062e-08 7.9048719e-08 -3.2303106 0 6541 -3.2303106 -3.2303106 1.7566019e-08 4.4179676e-09 7.7860468e-09 4.0494043e-08 -3.2303106 0 Loop time of 3.6399 on 1 procs for 320 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 = -3.23031064512 -3.23031064512 -3.23031064512 Force two-norm initial, final = 2.24728e-06 5.97961e-11 Force max component initial, final = 1.7063e-06 5.83218e-11 Final line search alpha, max atom move = 1 5.83218e-11 Iterations, force evaluations = 320 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2105 | 3.2105 | 3.2105 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033165 | 0.033165 | 0.033165 | 0.0 | 0.91 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.017146 | 0.017146 | 0.017146 | 0.0 | 0.47 Other | | 0.379 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6541 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6541 -3.2303106 -3.2303106 0.00012766209 8.5009639e-05 0.00037490016 -7.6923543e-05 -3.2303106 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 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 : 6541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6541 -3.2303106 -3.2303106 0.00012766209 8.5009639e-05 0.00037490016 -7.6923543e-05 -3.2303106 0 6558 -3.2303106 -3.2303106 -8.0706137e-08 -2.5384511e-06 2.235268e-06 6.1064644e-08 -3.2303106 0 Loop time of 0.204924 on 1 procs for 17 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23031064251 -3.23031064251 -3.23031064251 Force two-norm initial, final = 5.97124e-07 5.39308e-09 Force max component initial, final = 5.39953e-07 3.65602e-09 Final line search alpha, max atom move = 0.5 1.82801e-09 Iterations, force evaluations = 17 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17983 | 0.17983 | 0.17983 | 0.0 | 87.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.02 Other | | 0.02416 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4743 ave 4743 max 4743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24991 ave 24991 max 24991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24991 Ave neighs/atom = 215.44 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:15 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 Created orthogonal box = (0 0 0) to (5.26587 3.04025 143.976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.02115 6.0805 7.44706 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 2 1 29 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.384 | 4.384 | 4.384 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -3.1787084 -3.1787084 154.93828 -18.279121 -18.279121 501.3731 -3.1787084 0 100 -3.2224624 -3.2224624 0.6268266 2.3922643 2.0352741 -2.5470586 -3.2224624 0 200 -3.2227533 -3.2227533 0.62313327 0.49749869 -0.70066178 2.0725629 -3.2227533 0 300 -3.2228504 -3.2228504 -0.10823451 -0.10894169 -0.15263971 -0.063122124 -3.2228504 0 400 -3.2228514 -3.2228514 0.22549749 0.30959922 0.14866069 0.21823256 -3.2228514 0 500 -3.2228515 -3.2228515 0.010573975 0.007993387 0.015362587 0.00836595 -3.2228515 0 600 -3.2290709 -3.2290709 16.972317 44.204937 -11.307373 18.019387 -3.2290709 0 700 -3.2334956 -3.2334956 6.1437033 13.529018 12.832159 -7.9300665 -3.2334956 0 800 -3.2349654 -3.2349654 -3.4961255 -1.1793529 -2.8371446 -6.4718789 -3.2349654 0 900 -3.2357731 -3.2357731 -0.65496431 0.78970636 -4.5684812 1.8138819 -3.2357731 0 1000 -3.2359821 -3.2359821 1.0379905 1.2440166 -0.4961973 2.366152 -3.2359821 0 1100 -3.2360877 -3.2360877 2.8161954 4.1110136 0.45114079 3.8864318 -3.2360877 0 1200 -3.2361394 -3.2361394 -2.5589837 -0.038330207 -2.8020426 -4.8365782 -3.2361394 0 1300 -3.2362288 -3.2362288 -1.2531486 -2.4996366 0.15788045 -1.4176898 -3.2362288 0 1400 -3.2362587 -3.2362587 -0.29655084 0.18087436 -1.2464157 0.17588878 -3.2362587 0 1500 -3.2362818 -3.2362818 0.48469326 0.71294954 -0.16254889 0.90367914 -3.2362818 0 1600 -3.2362839 -3.2362839 0.10693938 -0.21829596 0.47930907 0.059805032 -3.2362839 0 1700 -3.2362848 -3.2362848 0.03766873 0.05057938 0.032619197 0.029807614 -3.2362848 0 1800 -3.236285 -3.236285 -0.036072539 0.034716765 -0.013793895 -0.12914049 -3.236285 0 1900 -3.2362851 -3.2362851 -0.056762759 0.02222657 -0.12484379 -0.067671063 -3.2362851 0 2000 -3.2362851 -3.2362851 -0.016977909 -0.0081653377 -0.0089994987 -0.033768891 -3.2362851 0 2100 -3.2362851 -3.2362851 -0.012338875 -0.019672712 -0.00097165445 -0.01637226 -3.2362851 0 2200 -3.2362851 -3.2362851 0.00027231394 0.0016112022 0.00063227393 -0.0014265343 -3.2362851 0 2300 -3.2362851 -3.2362851 0.00015678671 -0.00016646337 -0.0012159818 0.0018528053 -3.2362851 0 2400 -3.2362851 -3.2362851 0.0029271246 0.0042753792 0.0017213934 0.0027846011 -3.2362851 0 2461 -3.2362851 -3.2362851 -7.5202311e-08 -5.2872921e-07 2.6157767e-07 4.1544615e-08 -3.2362851 0 Loop time of 28.3469 on 1 procs for 2461 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 = -3.17870839908 -3.23628510059 -3.23628510059 Force two-norm initial, final = 0.778519 3.42652e-08 Force max component initial, final = 0.721308 7.59069e-09 Final line search alpha, max atom move = 0.5 3.79535e-09 Iterations, force evaluations = 2461 4861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.835 | 24.835 | 24.835 | 0.0 | 87.61 Neigh | 0.88512 | 0.88512 | 0.88512 | 0.0 | 3.12 Comm | 0.70053 | 0.70053 | 0.70053 | 0.0 | 2.47 Output | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.925 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4771 ave 4771 max 4771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25092 ave 25092 max 25092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25092 Ave neighs/atom = 216.31 Neighbor list builds = 219 Dangerous builds = 123 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2461 -3.1779359 -3.1779359 155.32282 46.299897 -81.166707 500.83527 -3.1779359 0 2500 -3.2203133 -3.2203133 -23.734654 4.1217999 -39.640733 -35.685029 -3.2203133 0 2600 -3.2215764 -3.2215764 -5.8197903 10.850192 -7.4680509 -20.841512 -3.2215764 0 2700 -3.2277991 -3.2277991 -5.8364498 2.386351 0.07622797 -19.971928 -3.2277991 0 2800 -3.2336147 -3.2336147 -5.3045112 -9.7176366 -9.9864604 3.7905636 -3.2336147 0 2900 -3.2360289 -3.2360289 -3.0174249 -6.493901 -1.4250901 -1.1332834 -3.2360289 0 3000 -3.2363143 -3.2363143 2.1913345 -2.3998483 4.9136092 4.0602427 -3.2363143 0 3100 -3.236602 -3.236602 -1.4312715 -2.2626484 -1.4105489 -0.62061715 -3.236602 0 3200 -3.2368944 -3.2368944 -4.1260582 -8.8111188 -2.9053958 -0.66166002 -3.2368944 0 3300 -3.2370231 -3.2370231 3.2159704 1.3761221 3.2179865 5.0538025 -3.2370231 0 3400 -3.2370694 -3.2370694 0.37754852 -0.30898844 0.48308509 0.95854892 -3.2370694 0 3500 -3.2370817 -3.2370817 -1.3018164 -1.816804 -1.5340091 -0.55463608 -3.2370817 0 3600 -3.2370995 -3.2370995 0.44652683 -0.228782 -0.42553402 1.9938965 -3.2370995 0 3700 -3.2371076 -3.2371076 0.31592233 -0.0053793367 0.037223289 0.91592305 -3.2371076 0 3800 -3.2371104 -3.2371104 0.22317093 0.15027958 0.15032174 0.36891147 -3.2371104 0 3900 -3.2371126 -3.2371126 -0.11081815 -0.33698123 -0.0023265476 0.0068533197 -3.2371126 0 4000 -3.2371133 -3.2371133 -0.012016385 0.0062668226 -0.042090861 -0.00022511714 -3.2371133 0 4100 -3.2371134 -3.2371134 -0.019214943 0.058550204 -0.048906714 -0.067288319 -3.2371134 0 4200 -3.2371135 -3.2371135 -0.0091358372 -0.0010903289 -0.00016808077 -0.026149102 -3.2371135 0 4300 -3.2371135 -3.2371135 0.0039045268 0.006886767 0.0011873469 0.0036394665 -3.2371135 0 4400 -3.2371135 -3.2371135 0.0076241758 0.00013423643 0.015368756 0.0073695352 -3.2371135 0 4500 -3.2371135 -3.2371135 0.0030985589 0.00022192283 0.0062981195 0.0027756345 -3.2371135 0 4568 -3.2371135 -3.2371135 1.9152478e-05 7.2984242e-05 -5.8869387e-05 4.3342578e-05 -3.2371135 0 Loop time of 24.68 on 1 procs for 2107 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 = -3.17793589822 -3.23711347662 -3.23711347662 Force two-norm initial, final = 0.787416 4.9068e-07 Force max component initial, final = 0.720613 1.04764e-07 Final line search alpha, max atom move = 1 1.04764e-07 Iterations, force evaluations = 2107 4197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.297 | 21.297 | 21.297 | 0.0 | 86.29 Neigh | 1.2374 | 1.2374 | 1.2374 | 0.0 | 5.01 Comm | 0.60646 | 0.60646 | 0.60646 | 0.0 | 2.46 Output | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.539 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25095 ave 25095 max 25095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25095 Ave neighs/atom = 216.336 Neighbor list builds = 256 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4568 -3.2371585 -3.2371585 -0.036278304 0.12585893 0.12598526 -0.36067909 -3.2371585 0 4600 -3.2371585 -3.2371585 -0.012304584 -0.010055019 -0.0015652705 -0.025293461 -3.2371585 0 4700 -3.2371585 -3.2371585 0.00030464605 0.0012823887 0.002037476 -0.0024059265 -3.2371585 0 4800 -3.2371585 -3.2371585 0.00079049525 0.0012231422 0.00092945967 0.00021888394 -3.2371585 0 4900 -3.2371585 -3.2371585 0.00035170504 0.00015331108 0.00025781673 0.00064398731 -3.2371585 0 5000 -3.2371585 -3.2371585 -0.00019407608 -0.00019040512 -0.00024318851 -0.0001486346 -3.2371585 0 5060 -3.2371585 -3.2371585 3.0672792e-05 7.1687394e-05 -2.6135159e-07 2.0592332e-05 -3.2371585 0 Loop time of 5.57777 on 1 procs for 492 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.237158496 -3.23715852341 -3.23715852341 Force two-norm initial, final = 0.000581631 1.10514e-07 Force max component initial, final = 0.000518896 1.03134e-07 Final line search alpha, max atom move = 1 1.03134e-07 Iterations, force evaluations = 492 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1001 | 5.1001 | 5.1001 | 0.0 | 91.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10691 | 0.10691 | 0.10691 | 0.0 | 1.92 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.02 Other | | 0.3693 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25074 ave 25074 max 25074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25074 Ave neighs/atom = 216.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5060 -3.2285052 -3.2285052 26.229974 -37.068374 44.945536 70.812759 -3.2285052 0 5100 -3.230273 -3.230273 1.0182237 0.37286507 7.0520535 -4.3702474 -3.230273 0 5200 -3.2303369 -3.2303369 0.078306254 -0.45888043 0.46879729 0.2250019 -3.2303369 0 5300 -3.230338 -3.230338 -0.12837458 -0.18521435 -0.0086212223 -0.19128817 -3.230338 0 5400 -3.230338 -3.230338 0.003692972 0.0066880254 1.7279069e-05 0.0043736114 -3.230338 0 5500 -3.230338 -3.230338 3.9853214e-06 5.53127e-07 6.6993789e-06 4.7034584e-06 -3.230338 0 5600 -3.230338 -3.230338 2.1001759e-09 2.7081327e-09 5.7376532e-09 -2.1452583e-09 -3.230338 0 5700 -3.230338 -3.230338 5.7716347e-10 1.5026234e-11 -6.471077e-11 1.7811749e-09 -3.230338 0 5730 -3.230338 -3.230338 -1.347693e-09 -6.3231922e-10 -8.8863281e-11 -3.3218964e-09 -3.230338 0 Loop time of 7.60794 on 1 procs for 670 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.22850517354 -3.23033801857 -3.23033801857 Force two-norm initial, final = 0.135076 4.95597e-12 Force max component initial, final = 0.101876 4.7777e-12 Final line search alpha, max atom move = 1 4.7777e-12 Iterations, force evaluations = 670 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7349 | 6.7349 | 6.7349 | 0.0 | 88.52 Neigh | 0.043339 | 0.043339 | 0.043339 | 0.0 | 0.57 Comm | 0.23656 | 0.23656 | 0.23656 | 0.0 | 3.11 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.022494 | 0.022494 | 0.022494 | 0.0 | 0.30 Other | | 0.5703 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5730 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5730 -3.2303345 -3.2303345 0.011468465 -0.0083624802 0.01190691 0.030860966 -3.2303345 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 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 : 5730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5730 -3.2303345 -3.2303345 0.011468465 -0.0083624802 0.01190691 0.030860966 -3.2303345 0 5800 -3.2303345 -3.2303345 0.00027854351 -0.00046305587 0.0015193741 -0.00022068771 -3.2303345 0 5900 -3.2303345 -3.2303345 0.0007056633 0.00018284018 0.00095686587 0.00097728384 -3.2303345 0 5990 -3.2303345 -3.2303345 0.0004018256 -3.1937571e-05 0.00039290713 0.00084450723 -3.2303345 0 Loop time of 2.91046 on 1 procs for 260 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23033450484 -3.23033450528 -3.23033450528 Force two-norm initial, final = 5.06378e-05 1.52068e-06 Force max component initial, final = 4.44476e-05 1.2163e-06 Final line search alpha, max atom move = 1 1.2163e-06 Iterations, force evaluations = 260 519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5298 | 2.5298 | 2.5298 | 0.0 | 86.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11204 | 0.11204 | 0.11204 | 0.0 | 3.85 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.02 Other | | 0.2679 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5990 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5990 -3.2303333 -3.2303333 0.0042020328 -0.0028111563 0.0043486968 0.011068558 -3.2303333 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 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 : 5990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5990 -3.2303333 -3.2303333 0.0042020328 -0.0028111563 0.0043486968 0.011068558 -3.2303333 0 6000 -3.2303333 -3.2303333 2.5923409e-05 2.8487551e-05 3.8213482e-05 1.1069194e-05 -3.2303333 0 6100 -3.2303333 -3.2303333 7.3530296e-08 -9.1102071e-06 -2.7668869e-06 1.2097685e-05 -3.2303333 0 6200 -3.2303333 -3.2303333 -4.3287172e-06 -9.8842314e-06 -6.8908854e-06 3.7889653e-06 -3.2303333 0 6288 -3.2303333 -3.2303333 5.4625338e-07 -8.9846386e-07 1.5700585e-07 2.3802182e-06 -3.2303333 0 Loop time of 3.33839 on 1 procs for 298 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23033334043 -3.23033334048 -3.23033334048 Force two-norm initial, final = 1.80632e-05 3.70048e-09 Force max component initial, final = 1.59415e-05 3.42812e-09 Final line search alpha, max atom move = 1 3.42812e-09 Iterations, force evaluations = 298 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.131 | 3.131 | 3.131 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064571 | 0.064571 | 0.064571 | 0.0 | 1.93 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.02 Other | | 0.1421 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6288 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6288 -3.2303345 -3.2303345 -0.003867685 0.0028012881 -0.0039934761 -0.010410867 -3.2303345 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 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 : 6288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6288 -3.2303345 -3.2303345 -0.003867685 0.0028012881 -0.0039934761 -0.010410867 -3.2303345 0 6300 -3.2303345 -3.2303345 0.00011506628 -0.00024127885 -0.0001530208 0.00073949849 -3.2303345 0 6400 -3.2303345 -3.2303345 -7.292807e-06 3.0181853e-06 -1.519307e-05 -9.7035363e-06 -3.2303345 0 6458 -3.2303345 -3.2303345 3.3174896e-07 3.4856394e-07 8.6550201e-07 -2.1881907e-07 -3.2303345 0 Loop time of 1.90631 on 1 procs for 170 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 = -3.2303345244 -3.23033452445 -3.23033452445 Force two-norm initial, final = 1.70623e-05 1.8927e-09 Force max component initial, final = 1.49943e-05 1.24654e-09 Final line search alpha, max atom move = 1 1.24654e-09 Iterations, force evaluations = 170 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.656 | 1.656 | 1.656 | 0.0 | 86.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094045 | 0.094045 | 0.094045 | 0.0 | 4.93 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.02 Other | | 0.1558 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6458 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6458 -3.2303336 -3.2303336 0.0028931273 -0.0020985803 0.0029915538 0.0077864084 -3.2303336 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6458 -3.2303336 -3.2303336 0.0028931273 -0.0020985803 0.0029915538 0.0077864084 -3.2303336 0 6500 -3.2303336 -3.2303336 9.9452434e-05 -1.0179102e-05 0.00021596274 9.2573663e-05 -3.2303336 0 6600 -3.2303336 -3.2303336 1.5107808e-07 2.390285e-07 5.8226814e-08 1.5597893e-07 -3.2303336 0 6638 -3.2303336 -3.2303336 2.206545e-07 4.7579572e-07 -4.345475e-08 2.2962253e-07 -3.2303336 0 Loop time of 2.02638 on 1 procs for 180 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23033363884 -3.23033363887 -3.23033363887 Force two-norm initial, final = 1.27639e-05 7.89853e-10 Force max component initial, final = 1.12144e-05 6.85267e-10 Final line search alpha, max atom move = 1 6.85267e-10 Iterations, force evaluations = 180 359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9086 | 1.9086 | 1.9086 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041706 | 0.041706 | 0.041706 | 0.0 | 2.06 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.02 Other | | 0.07559 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6638 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6638 -3.2303333 -3.2303333 0.00097587602 -0.00070300608 0.0010031877 0.0026274464 -3.2303333 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 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 : 6638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6638 -3.2303333 -3.2303333 0.00097587602 -0.00070300608 0.0010031877 0.0026274464 -3.2303333 0 6643 -3.2303333 -3.2303333 -6.5510809e-06 -7.2380691e-06 -3.2693562e-06 -9.1458175e-06 -3.2303333 0 Loop time of 0.0645211 on 1 procs for 5 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 = -3.23033334048 -3.23033334048 -3.23033334048 Force two-norm initial, final = 4.30445e-06 3.63028e-07 Force max component initial, final = 3.78419e-06 1.28057e-07 Final line search alpha, max atom move = 0.5 6.40285e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063489 | 0.063489 | 0.063489 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.02 Other | | 0.0007458 | | | 1.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6643 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6643 -3.2303336 -3.2303336 -0.0009480536 0.00068461654 -0.00098739708 -0.0025413803 -3.2303336 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 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 : 6643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6643 -3.2303336 -3.2303336 -0.0009480536 0.00068461654 -0.00098739708 -0.0025413803 -3.2303336 0 6658 -3.2303336 -3.2303336 2.4582844e-05 7.4470422e-05 1.9807074e-05 -2.0528965e-05 -3.2303336 0 Loop time of 0.162694 on 1 procs for 15 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23033362929 -3.23033362929 -3.23033362929 Force two-norm initial, final = 4.19598e-06 1.25922e-07 Force max component initial, final = 3.66024e-06 1.07256e-07 Final line search alpha, max atom move = 0.5 5.36282e-08 Iterations, force evaluations = 15 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14347 | 0.14347 | 0.14347 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.016299 | 0.016299 | 0.016299 | 0.0 | 10.02 Other | | 0.002173 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6658 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6658 -3.2303334 -3.2303334 0.0007349832 -0.00044588051 0.00076029796 0.0018905321 -3.2303334 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 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 : 6658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6658 -3.2303334 -3.2303334 0.0007349832 -0.00044588051 0.00076029796 0.0018905321 -3.2303334 0 6700 -3.2303334 -3.2303334 0.00017610772 0.0001942823 0.00019725772 0.00013678315 -3.2303334 0 6800 -3.2303334 -3.2303334 -1.5829309e-06 4.5653304e-07 1.4694818e-07 -5.352274e-06 -3.2303334 0 6900 -3.2303334 -3.2303334 -8.209623e-10 -1.8778302e-09 -1.0117414e-09 4.2668472e-10 -3.2303334 0 6901 -3.2303334 -3.2303334 2.0996969e-11 9.4042673e-10 4.7779865e-11 -9.2521569e-10 -3.2303334 0 Loop time of 2.7254 on 1 procs for 243 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 = -3.23033341148 -3.23033341149 -3.23033341149 Force two-norm initial, final = 3.1013e-06 2.85081e-12 Force max component initial, final = 2.72285e-06 1.35445e-12 Final line search alpha, max atom move = 1 1.35445e-12 Iterations, force evaluations = 243 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5461 | 2.5461 | 2.5461 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044915 | 0.044915 | 0.044915 | 0.0 | 1.65 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.02 Other | | 0.1337 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6901 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6901 -3.2303333 -3.2303333 0.00023111063 -0.00017151169 0.00024364716 0.0006211964 -3.2303333 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 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 : 6901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6901 -3.2303333 -3.2303333 0.00023111063 -0.00017151169 0.00024364716 0.0006211964 -3.2303333 0 6916 -3.2303333 -3.2303333 1.3618252e-05 2.421191e-05 2.0515443e-05 -3.8725982e-06 -3.2303333 0 Loop time of 0.162055 on 1 procs for 15 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 = -3.23033334048 -3.23033334048 -3.23033334048 Force two-norm initial, final = 1.02783e-06 5.8357e-08 Force max component initial, final = 8.94681e-07 3.48713e-08 Final line search alpha, max atom move = 0.5 1.74357e-08 Iterations, force evaluations = 15 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15908 | 0.15908 | 0.15908 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Other | | 0.002177 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6916 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6916 -3.2303334 -3.2303334 -0.00023456179 0.00020153064 -0.00023267487 -0.00067254115 -3.2303334 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 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 : 6916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6916 -3.2303334 -3.2303334 -0.00023456179 0.00020153064 -0.00023267487 -0.00067254115 -3.2303334 0 6992 -3.2303334 -3.2303334 2.6465494e-06 1.0935052e-06 2.1947556e-06 4.6513875e-06 -3.2303334 0 Loop time of 0.84088 on 1 procs for 76 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 = -3.23033341628 -3.23033341628 -3.23033341628 Force two-norm initial, final = 1.10374e-06 8.32388e-09 Force max component initial, final = 9.68631e-07 6.69919e-09 Final line search alpha, max atom move = 1 6.69919e-09 Iterations, force evaluations = 76 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70997 | 0.70997 | 0.70997 | 0.0 | 84.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054349 | 0.054349 | 0.054349 | 0.0 | 6.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Other | | 0.07638 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6992 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6992 -3.2303334 -3.2303334 0.00018664837 -0.00013117042 0.00019089526 0.00050022026 -3.2303334 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 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 : 6992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6992 -3.2303334 -3.2303334 0.00018664837 -0.00013117042 0.00019089526 0.00050022026 -3.2303334 0 7000 -3.2303334 -3.2303334 1.2395886e-05 0.00012807363 3.4267892e-05 -0.00012515387 -3.2303334 0 7100 -3.2303334 -3.2303334 -8.0811817e-06 -8.9229048e-06 -2.215156e-05 6.8309198e-06 -3.2303334 0 7200 -3.2303334 -3.2303334 -2.4570206e-06 -3.4227328e-06 -1.8929287e-06 -2.0554003e-06 -3.2303334 0 7202 -3.2303334 -3.2303334 3.0818907e-06 4.0739148e-06 2.1227411e-06 3.0490162e-06 -3.2303334 0 Loop time of 2.36076 on 1 procs for 210 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3.23033336003 -3.23033336003 -3.23033336003 Force two-norm initial, final = 8.18408e-07 7.96258e-09 Force max component initial, final = 7.20445e-07 5.86748e-09 Final line search alpha, max atom move = 1 5.86748e-09 Iterations, force evaluations = 210 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0733 | 2.0733 | 2.0733 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059743 | 0.059743 | 0.059743 | 0.0 | 2.53 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.02 Other | | 0.2271 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7202 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7202 -3.2303333 -3.2303333 6.7260953e-05 -4.0981819e-05 6.6613516e-05 0.00017615116 -3.2303333 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 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 : 7202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7202 -3.2303333 -3.2303333 6.7260953e-05 -4.0981819e-05 6.6613516e-05 0.00017615116 -3.2303333 0 7207 -3.2303333 -3.2303333 -2.4665146e-08 -1.9598906e-07 2.6579907e-07 -1.4380545e-07 -3.2303333 0 Loop time of 0.0607071 on 1 procs for 5 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 = -3.23033334048 -3.23033334048 -3.23033334048 Force two-norm initial, final = 2.8932e-07 2.93944e-08 Force max component initial, final = 2.53703e-07 9.67185e-09 Final line search alpha, max atom move = 0.5 4.83593e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059597 | 0.059597 | 0.059597 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.02 Other | | 0.0007832 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7207 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7207 -3.2303334 -3.2303334 -5.5668428e-05 4.1956021e-05 -5.9452773e-05 -0.00014950853 -3.2303334 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 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 : 7207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7207 -3.2303334 -3.2303334 -5.5668428e-05 4.1956021e-05 -5.9452773e-05 -0.00014950853 -3.2303334 0 7223 -3.2303334 -3.2303334 2.1339565e-07 2.3384175e-07 8.886456e-08 3.1748064e-07 -3.2303334 0 Loop time of 0.162869 on 1 procs for 16 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23033335763 -3.23033335763 -3.23033335763 Force two-norm initial, final = 2.55348e-07 7.21453e-09 Force max component initial, final = 2.1533e-07 2.25405e-09 Final line search alpha, max atom move = 0.5 1.12702e-09 Iterations, force evaluations = 16 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14361 | 0.14361 | 0.14361 | 0.0 | 88.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4571e-05 | 3.4571e-05 | 3.4571e-05 | 0.0 | 0.02 Other | | 0.01845 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7223 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7223 -3.2303333 -3.2303333 4.3013156e-05 -3.1743179e-05 4.5474336e-05 0.00011530831 -3.2303333 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 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 : 7223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7223 -3.2303333 -3.2303333 4.3013156e-05 -3.1743179e-05 4.5474336e-05 0.00011530831 -3.2303333 0 7228 -3.2303333 -3.2303333 -7.180909e-09 -9.4631764e-08 1.5023373e-07 -7.7144691e-08 -3.2303333 0 Loop time of 0.0604999 on 1 procs for 5 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 = -3.23033334447 -3.23033334447 -3.23033334447 Force two-norm initial, final = 1.92409e-07 1.78985e-08 Force max component initial, final = 1.66073e-07 6.12459e-09 Final line search alpha, max atom move = 0.5 3.0623e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059433 | 0.059433 | 0.059433 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.02 Other | | 0.0007725 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7228 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7228 -3.2303333 -3.2303333 1.2836874e-05 -1.0269706e-05 1.4483356e-05 3.4296973e-05 -3.2303333 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 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 : 7228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7228 -3.2303333 -3.2303333 1.2836874e-05 -1.0269706e-05 1.4483356e-05 3.4296973e-05 -3.2303333 0 7233 -3.2303333 -3.2303333 4.9809558e-09 -1.4279017e-07 2.8087024e-07 -1.2313721e-07 -3.2303333 0 Loop time of 0.0604579 on 1 procs for 5 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 = -3.23033334048 -3.23033334048 -3.23033334048 Force two-norm initial, final = 6.58322e-08 1.7173e-08 Force max component initial, final = 4.93964e-08 6.41455e-09 Final line search alpha, max atom move = 0.5 3.20727e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0594 | 0.0594 | 0.0594 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.02 Other | | 0.0007553 | | | 1.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7233 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7233 -3.2303333 -3.2303333 -1.7106682e-05 1.1484073e-05 -1.643834e-05 -4.6365779e-05 -3.2303333 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 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 : 7233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7233 -3.2303333 -3.2303333 -1.7106682e-05 1.1484073e-05 -1.643834e-05 -4.6365779e-05 -3.2303333 0 7238 -3.2303333 -3.2303333 -1.8167862e-09 1.4240233e-07 -2.2066095e-07 7.2808258e-08 -3.2303333 0 Loop time of 0.0605021 on 1 procs for 5 steps with 116 atoms 105.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3.23033334567 -3.23033334567 -3.23033334567 Force two-norm initial, final = 7.82268e-08 1.43405e-08 Force max component initial, final = 6.67786e-08 4.96114e-09 Final line search alpha, max atom move = 0.5 2.48057e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043222 | 0.043222 | 0.043222 | 0.0 | 71.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.02 Other | | 0.01699 | | | 28.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7238 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7238 -3.2303333 -3.2303333 1.2298482e-05 -8.3962759e-06 1.2020487e-05 3.3271234e-05 -3.2303333 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 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 : 7238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7238 -3.2303333 -3.2303333 1.2298482e-05 -8.3962759e-06 1.2020487e-05 3.3271234e-05 -3.2303333 0 7243 -3.2303333 -3.2303333 1.574537e-09 -9.1818005e-08 1.5792517e-07 -6.1383552e-08 -3.2303333 0 Loop time of 0.0604489 on 1 procs for 5 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 = -3.23033334193 -3.23033334193 -3.23033334193 Force two-norm initial, final = 5.85369e-08 9.15361e-09 Force max component initial, final = 4.79191e-08 2.8361e-09 Final line search alpha, max atom move = 0.5 1.41805e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059378 | 0.059378 | 0.059378 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.02 Other | | 0.0007749 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7243 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.385 | 3.385 | 3.385 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7243 -3.2303333 -3.2303333 4.812944e-06 -3.1800122e-06 4.6359876e-06 1.2982857e-05 -3.2303333 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: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 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 : 7243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.51 | 4.51 | 4.51 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7243 -3.2303333 -3.2303333 4.812944e-06 -3.1800122e-06 4.6359876e-06 1.2982857e-05 -3.2303333 0 7248 -3.2303333 -3.2303333 3.2112404e-09 -1.1910933e-07 2.11471e-07 -8.2727949e-08 -3.2303333 0 Loop time of 0.082247 on 1 procs for 5 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 = -3.23033334048 -3.23033334048 -3.23033334048 Force two-norm initial, final = 2.53614e-08 8.36743e-09 Force max component initial, final = 1.86986e-08 2.86855e-09 Final line search alpha, max atom move = 0.5 1.43428e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081148 | 0.081148 | 0.081148 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5736e-05 | 1.5736e-05 | 1.5736e-05 | 0.0 | 0.02 Other | | 0.0007954 | | | 0.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24987 ave 24987 max 24987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24987 Ave neighs/atom = 215.405 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:23 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 ***********************************************************